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[ CAS No. 1663-45-2 ] {[proInfo.proName]}

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Chemical Structure| 1663-45-2
Chemical Structure| 1663-45-2
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Product Citations

Product Citations

Boivin, Leo ; Schlachter, Adrien ; Fortin, Daniel , et al. DOI: PubMed ID:

Abstract: The prediction of the metal cluster within a coordination polymer or complex, as well as the dimensionality of the resulting polymer or complex (i.e., 0D, 1D, 2D, or 3D), is often challenging. This is the case for Ph2P(CH2)mPPh2 ligands (1 ≤ m ≤ 8) and CuX salts, particularly for X = I. This work endeavors a systematic statistical anal. combining studies in the literature and new data, mapping the nature of the resulting CuI aggregates with eight different diphoshphines in 2:1, 3:2, 1:1, 2:3, and 1:2 CuI:Ph2P(CH2)mPPh2 molar ratios as a function of m, which lead to either pure products or mixtures Several trends are made relating stoichiometry and chain length to the CuI cluster formed (i.e., globular vs. quasi-planar). Four new X-ray structures were determined: [Cu3I2(L1)3]I, Cu3I3(L2)2, Cu2I2(L6)2, and Cu4I4(L8)2, where m is, resp., 1, 2, 6, and 8, in which the CuxIy central aggregates adopt triangular bipyramid, diamond, rhomboid, and cubane shaped motifs, resp. Photophys. measurements assisted the establishment of trends considering the paucity of the crystallog. structures. During this study, it was also found that the 0D-complex Cu2I2(Ph2P(CH2)5PPh2)2 exhibits thermally activated delayed fluorescence.

Keywords: copper(I) iodide coordination polymers ; photophysics ; TADF

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Product Details of [ 1663-45-2 ]

CAS No. :1663-45-2 MDL No. :MFCD00003047
Formula : C26H24P2 Boiling Point : -
Linear Structure Formula :P2CH2CH2(C6H5)4 InChI Key :QFMZQPDHXULLKC-UHFFFAOYSA-N
M.W : 398.42 Pubchem ID :74267
Synonyms :
Chemical Name :1,2-Bis(diphenylphosphino)ethane

Calculated chemistry of [ 1663-45-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 28
Num. arom. heavy atoms : 24
Fraction Csp3 : 0.08
Num. rotatable bonds : 7
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 127.76
TPSA : 27.18 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -4.56 cm/s

Lipophilicity

Log Po/w (iLOGP) : 4.39
Log Po/w (XLOGP3) : 5.87
Log Po/w (WLOGP) : 5.25
Log Po/w (MLOGP) : 6.69
Log Po/w (SILICOS-IT) : 8.15
Consensus Log Po/w : 6.07

Druglikeness

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

Water Solubility

Log S (ESOL) : -6.18
Solubility : 0.000263 mg/ml ; 0.00000066 mol/l
Class : Poorly soluble
Log S (Ali) : -6.21
Solubility : 0.000244 mg/ml ; 0.000000612 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -10.9
Solubility : 0.000000005 mg/ml ; 0.0 mol/l
Class : Insoluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 5.2

Safety of [ 1663-45-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1663-45-2 ]

* 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 [ 1663-45-2 ]

[ 1663-45-2 ] Synthesis Path-Downstream   1~10

  • 1
  • [ 52522-40-4 ]
  • [ 1663-45-2 ]
  • [ 212518-93-9 ]
  • 2
  • [ 52522-40-4 ]
  • [ 1830-54-2 ]
  • [ 1663-45-2 ]
  • [ 524942-56-1 ]
  • 3
  • [ 52522-40-4 ]
  • [ 55683-00-6 ]
  • [ 1663-45-2 ]
  • [ 257300-36-0 ]
  • 4
  • [ 52522-40-4 ]
  • [ 72343-39-6 ]
  • [ 1663-45-2 ]
  • [ 257300-33-7 ]
  • [ 257300-33-7 ]
  • 5
  • [ 52522-40-4 ]
  • 2,2-Dimethyl-5-chlor-hexin-3 [ No CAS ]
  • [ 1663-45-2 ]
  • [ 257300-31-5 ]
  • 6
  • [ 52522-40-4 ]
  • 2,2-Dimethyl-5-chlor-hexin-3 [ No CAS ]
  • [ 1663-45-2 ]
  • [ 257300-31-5 ]
  • [ 257300-31-5 ]
  • 7
  • [ 52522-40-4 ]
  • [ 2926-30-9 ]
  • [ 1663-45-2 ]
  • [ 257300-25-7 ]
  • Pd(C4H9CCCHCH3)(C26H24P2)(1+)*O3SCF3(1-)*CH2Cl2 = [Pd(C4H9CCCHCH3)(C26H24P2)]O3SCF3*CH2Cl2 [ No CAS ]
  • 8
  • [ 26305-75-9 ]
  • [ 90076-65-6 ]
  • [ 1663-45-2 ]
  • [ 904285-67-2 ]
  • 9
  • [(η5-C5H5)Fe(1,2-bis(diphenylphosphino)ethane)(N4CC6H4NO2)] [ No CAS ]
  • [ 16687-60-8 ]
  • [ 542-92-7 ]
  • [ 1663-45-2 ]
  • 10
  • [ 52522-40-4 ]
  • [ 1663-45-2 ]
  • [ 23055-10-9 ]
  • C32H32O4P2Pd [ No CAS ]
YieldReaction ConditionsOperation in experiment
81% In acetone; for 1h;Inert atmosphere; 0.1624 g (0.4076 mmol) of 1,2-bis(diphenylphosphine)ethane, 0.1671 g (1.159 mmol) of dmfu and 0.2002 g (0.1934 mmol) of [Pd2(DBA)3*CHCl3] were dissolved under inert atmosphere (Ar) in 30 ml of anhydrous acetone and vigorously stirred for 60 min. Owing to the progressive dissolution of [Pd2(DBA)3*CHCl3], the violet color of the mixture gradually disappeared and the concomitant precipitation of the scarcely soluble pale yellow complex 1j was observed. The solution was dried under vacuum, the residue dissolved in CH2Cl2, treated with activated charcoal and filtered on a celite filter. The clear pale yellow solution was concentrated under vacuum and the title complex precipitated by slow addition of diethylether. Complex 1j was filtered off on a gooch, washed with diethylether and dried under vacuum. 0.2027 g (yield 81percent) of the title complex 1j as a pale yellow solid was obtained. 1H NMR (300 MHz, CDCl3, T = 298 K, ppm) delta: 2.11-2.61 (m, 4H, CH2P), 3.40 (s, 3H, OCH3), 4.33-4.42 (m, 2H, CH=CH), 7.32-7.53 (m, 16H, PPh), 7.79-7.85 (m, 4H, PPh). 13C{1H} NMR (CDCl3, T = 298 K, ppm selected peaks) delta: 26.7 (m CH2, CH2P), 50.5 (CH3, OCH3), 52.9 (m, CH, CH=CH), 173.7 (C, CO). 31P{1H} NMR (CD2Cl2, T = 298 K, ppm) delta: 39.0. IR (KBr, pellet, cm-1): 1683 (nCO). Anal. Calcd. for C32H32O4P2Pd: C 59.22, H 4.97. Found: C 59.11, H 5.03.
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