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[ CAS No. 128-69-8 ] {[proInfo.proName]}

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Chemical Structure| 128-69-8
Chemical Structure| 128-69-8
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Product Citations

Product Citations

Humphrey Teurai Chiromo ;

Abstract: The continual reliance on non-renewable energy sources from fossil fuels tomeet the world's energy demand is causing serious environmental problems such asair pollution and global wamming, hence there is a need of an alternative cleansustainable energy source. Exploration of clean sustainable renewable energiesshows great promise to replace fossil fuels to meet global energy needs. Among therenewable energy sources, solar energy represents one of the most promisingalternative energy sources due to its abundance and sustainability. However, themajor challenge is the harvesting and storage of solar energy. One of the promisingapproaches to resolve these challenges is through artificial photosynthesis whichenables harnessing of solar energy and store the energy in fomm of chemical bonds.My research projects focused on the development of photocatalyticmaterials, i.e., metal-organic fiameworks (MOFs) supported single atom catalysts(SACs), which can be utilized as light harvesting and charge separation materials todrive the hydrogen evolution reaction (HER) to produce solar fuels. In addition. 1explored the application of metal-organic frameworks (MOFs) supported singleatom catalysts (SACs) in light induced organic transformation Sonogashira C-Ccoupling reaction, By using a combination of spectroscopic techniques such as X-ray absorption spectroscopy(XAS), X-ray transient absorption spectroscopy (XTA),and steady state fluorescence, we studied the influence of single atom catalysts onthe charge separation effciency, catalytic activity, and selectivity of the MOFssupported SACs materials for photocatalytic reactions.The research projects highlighted the importance of tuning the opticalproperties and charge separation efficiency in photocatalysis, thus providingimportant insights for rational design of better photocatalytic materials for solar fielconversion and light induced organic transformation reactions

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Product Details of [ 128-69-8 ]

CAS No. :128-69-8 MDL No. :MFCD00006916
Formula : C24H8O6 Boiling Point : -
Linear Structure Formula :C20H8(CO)4O2 InChI Key :CLYVDMAATCIVBF-UHFFFAOYSA-N
M.W : 392.32 Pubchem ID :67191
Synonyms :
Chemical Name :Anthra[2,1,9-def:6,5,10-d'e'f']diisochromene-1,3,8,10-tetraone

Calculated chemistry of [ 128-69-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 30
Num. arom. heavy atoms : 20
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 6.0
Num. H-bond donors : 0.0
Molar Refractivity : 107.14
TPSA : 86.74 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.51 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.8
Log Po/w (XLOGP3) : 4.49
Log Po/w (WLOGP) : 4.36
Log Po/w (MLOGP) : 4.56
Log Po/w (SILICOS-IT) : 5.43
Consensus Log Po/w : 4.13

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -5.59
Solubility : 0.000998 mg/ml ; 0.00000254 mol/l
Class : Moderately soluble
Log S (Ali) : -6.03
Solubility : 0.000364 mg/ml ; 0.000000929 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -8.32
Solubility : 0.00000186 mg/ml ; 0.0000000047 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 4.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.56

Safety of [ 128-69-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 128-69-8 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Downstream synthetic route of [ 128-69-8 ]

[ 128-69-8 ] Synthesis Path-Downstream   1~11

  • 1
  • [ 5369-19-7 ]
  • [ 128-69-8 ]
  • [ 83054-78-8 ]
  • 2
  • [ 104-75-6 ]
  • [ 128-69-8 ]
  • [ 851786-15-7 ]
  • N,N'-bis(2-ethylhexyl)-1,6-dibromoperylene-3,4:9,10-tetracarboxylic acid diimide [ No CAS ]
  • N,N'-bis(2-ethylhexyl)-1,6,7-tribromoperylene-3,4:9,10-tetracarboxylic acid diimide [ No CAS ]
  • 3
  • [ 128-69-8 ]
  • [ 80058-84-0 ]
  • [ 439695-35-9 ]
YieldReaction ConditionsOperation in experiment
46% With 1H-imidazole; zinc diacetate; In water; at 190℃; for 18h; Following the procedure described by Langhals et [AL.,] (Feiler, L. et [AL.,] Liebigs Ann. 1995,1229-1244), samples of 3, 4,9, 10-perylenetetracarboxylic dianhydride (4.50 g, 11.5 mmol), <strong>[80058-84-0]2,6-diisopropyl-4-bromoaniline</strong> (1.61 g, 6.28 mmol), Zn (OAc) [2APOS;2H20] (1.64 g, 7.47 mmol), imidazole (23 g), and distilled water (9.8 mL) were placed into a heavy-walled reaction vessel. The vessel was sealed tightly with a Teflon screw cap and the flask was placed into a [190 °C] oil bath and stirred for 18 h. After cooling, the crude material was passed through a plug of alumina column using chloroform. The filtrate was washed with water, dried, and concentrated. Column chromatography (silica, CHC13, 8 x 30 cm) afforded a red solid (1.63 g, 46percent): mp [GT;300 °C ; LH] NMR 8 1.17 (d, [J=] 6.9 Hz, 12H), 2.73 (m, 2H), 7.45 (s, 2H), 7.67 (t, [J=] 7.8 Hz, 2H), 7.94 (d, J= 8.1 Hz, 2H), 8.49 (m, 4H), 8.66 (d, J= [8.] 1Hz, 2H); FAB-MS obsd 559.1133, calcd, 559.1147 [(C34H26BRNO2)] ; [? LAB,] 356,482, 509 nm ; rem (ex = 509 nm) 539,577 [NM.]
  • 4
  • [ 22795-99-9 ]
  • [ 128-69-8 ]
  • [ 1296858-31-5 ]
  • 6
  • [ 104-75-6 ]
  • [ 128-69-8 ]
  • [ 851786-15-7 ]
  • 7
  • [ 128-69-8 ]
  • [ 80058-84-0 ]
  • C48H42N2O6 [ No CAS ]
YieldReaction ConditionsOperation in experiment
10 g of perylene-3,4,9,10-tetracarboxylic dianhydride, 16.67 g of <strong>[80058-84-0]4-bromo-2,6-diisopropylaniline</strong> and 250 mL of quinoline were heated to 210 DEG C under argon, and stayed for 17 hours. 10 g of the dried powder was mixed with 100 g of methanol and 10 g of K2CO3, and the mixture was heated to 80 DEG C and stirred for 12 hours. After cooling to room temperature, the crystals were precipitated using methanol. After the reaction was cooled to room temperature, crystals were precipitated with water, Filtered and dried to obtain an orange light-emitting fluorescent dye having a structure represented by the following formula (2a).
  • 8
  • [ 128-69-8 ]
  • [ 80058-84-0 ]
  • [ 814-68-6 ]
  • C54H46N2O8 [ No CAS ]
YieldReaction ConditionsOperation in experiment
Perylene-3,4,9,10-tetracarboxylic acid dianhydride, 16.67 g of <strong>[80058-84-0]4-bromo-2,6-diisopropylaniline</strong> and 250 mL of quinoline were heated to 210 DEG C under argon, and 17 I stayed for hours.After cooling to room temperature, crystals were precipitated with methanol, filtered and dried.10 g of the dried powder wasmixed with 100 g of methanol together with 10g of K2CO3,and then the mixture was heated to 80 ° C and stirred for 12 hours.After the reaction was cooled to room temperature, crystals were precipitated with water, filtered and dried.10 g of the dried powder was mixed with 0.72 g of acryloyl chloride and 30 g of dioxane, followed by heating at 100 DEG C for 3 hours.The reaction product was cooled to room temperature, and crystals were precipitated by using water. The crystals were filtered and dried to obtain an orange fluorescent substance having a structure represented by the following formula (1a).
  • 9
  • [ 1176042-37-7 ]
  • [ 128-69-8 ]
  • [ 80058-84-0 ]
  • C53H59BrN2O12 [ No CAS ]
  • 10
  • [ 1176042-37-7 ]
  • [ 128-69-8 ]
  • [ 80058-84-0 ]
  • C60H62F2N2O13 [ No CAS ]
  • 11
  • [ 124-22-1 ]
  • [ 128-69-8 ]
  • [ 851786-15-7 ]
  • N,N'-bis(2-ethylhexyl)-1,6-dibromoperylene-3,4:9,10-tetracarboxylic acid diimide [ No CAS ]
  • N,N'-bis(2-ethylhexyl)-1,6,7-tribromoperylene-3,4:9,10-tetracarboxylic acid diimide [ No CAS ]
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