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[ CAS No. 27721-02-4 ] {[proInfo.proName]}

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Chemical Structure| 27721-02-4
Chemical Structure| 27721-02-4
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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 [ 27721-02-4 ]

CAS No. :27721-02-4 MDL No. :MFCD00003052
Formula : C29H30P2 Boiling Point : No data available
Linear Structure Formula :CH2(CH2CH2P(C6H5)2)2 InChI Key :MZFPAWGWFDGCHP-UHFFFAOYSA-N
M.W : 440.50 Pubchem ID :2733414
Synonyms :

Calculated chemistry of [ 27721-02-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 31
Num. arom. heavy atoms : 24
Fraction Csp3 : 0.17
Num. rotatable bonds : 10
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 142.18
TPSA : 27.18 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -4.05 cm/s

Lipophilicity

Log Po/w (iLOGP) : 5.16
Log Po/w (XLOGP3) : 6.95
Log Po/w (WLOGP) : 6.42
Log Po/w (MLOGP) : 7.28
Log Po/w (SILICOS-IT) : 9.33
Consensus Log Po/w : 7.03

Druglikeness

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

Water Solubility

Log S (ESOL) : -6.86
Solubility : 0.0000605 mg/ml ; 0.000000137 mol/l
Class : Poorly soluble
Log S (Ali) : -7.33
Solubility : 0.0000204 mg/ml ; 0.0000000463 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -12.08
Solubility : 0.0000000004 mg/ml ; 0.0 mol/l
Class : Insoluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 5.57

Safety of [ 27721-02-4 ]

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