[4-bis(4-methylphenyl)phosphanyl-2,5-dicyclohexylthiophen-3-yl]-bis(4-methylphenyl)phosphane

C44H50P2S — CID 170552531

IUPAC[4-bis(4-methylphenyl)phosphanyl-2,5-dicyclohexylthiophen-3-yl]-bis(4-methylphenyl)phosphane
SMILESCc1ccc(P(c2ccc(C)cc2)c2c(C3CCCCC3)sc(C3CCCCC3)c2P(c2ccc(C)cc2)c2ccc(C)cc2)cc1
InChIInChI=1S/C44H50P2S/c1-31-15-23-37(24-16-31)45(38-25-17-32(2)18-26-38)41-42(46(39-27-19-33(3)20-28-39)40-29-21-34(4)22-30-40)44(36-13-9-6-10-14-36)47-43(41)35-11-7-5-8-12-35/h15-30,35-36H,5-14H2,1-4H3
InChIKeyXSHXIPRCVAMFCC-UHFFFAOYSA-N
MW672.90 g/mol
LogP10.59
Rot. Bonds8

About [4-bis(4-methylphenyl)phosphanyl-2,5-dicyclohexylthiophen-3-yl]-bis(4-methylphenyl)phosphane

[4-bis(4-methylphenyl)phosphanyl-2,5-dicyclohexylthiophen-3-yl]-bis(4-methylphenyl)phosphane (PubChem CID 170552531) has the molecular formula C44H50P2S and a molecular weight of 672.90 g/mol. Its IUPAC name is [4-bis(4-methylphenyl)phosphanyl-2,5-dicyclohexylthiophen-3-yl]-bis(4-methylphenyl)phosphane.

Molecular Properties

Compound Name[4-bis(4-methylphenyl)phosphanyl-2,5-dicyclohexylthiophen-3-yl]-bis(4-methylphenyl)phosphane
PubChem CID170552531
Molecular FormulaC44H50P2S
Molecular Weight672.90 g/mol
Exact Mass672.31
IUPAC Name[4-bis(4-methylphenyl)phosphanyl-2,5-dicyclohexylthiophen-3-yl]-bis(4-methylphenyl)phosphane
SMILESCc1ccc(P(c2ccc(C)cc2)c2c(C3CCCCC3)sc(C3CCCCC3)c2P(c2ccc(C)cc2)c2ccc(C)cc2)cc1
InChIInChI=1S/C44H50P2S/c1-31-15-23-37(24-16-31)45(38-25-17-32(2)18-26-38)41-42(46(39-27-19-33(3)20-28-39)40-29-21-34(4)22-30-40)44(36-13-9-6-10-14-36)47-43(41)35-11-7-5-8-12-35/h15-30,35-36H,5-14H2,1-4H3
InChIKeyXSHXIPRCVAMFCC-UHFFFAOYSA-N
XLogP10.59
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.90
LogP ≤ 510.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

5-cyclohexyl-4-(4-methylphenyl)-1,3-thiazol-2-amine
CID 82106576
1-cyclohexyl-4-(4-methylphenyl)benzene
CID 54213441
platinum;tris(tris(4-methylphenyl)phosphane)
CID 71361072
ethane;tris(4-methylphenyl)phosphane
CID 145151678
1-cyclohexyl-4-methylbenzene;methoxymethane
CID 143168317
1-cyclohexyl-4-methylbenzene;toluene
CID 143243711
cobalt(2+);bis(tris(4-methylphenyl)phosphane);dichloride
CID 161245317
2-cyclohexyl-3-methyl-5-(4-methylphenyl)imidazol-4-amine
CID 62223130
CID 10941161
CID 10941161
silver;tris(4-methylphenyl)phosphane;perchlorate
CID 135045911
(3,5-dimethylphenyl)-bis(4-methylphenyl)phosphane
CID 129275176
(4-methylphenyl)-[4-[(4-methylphenyl)-phenylphosphanyl]phenyl]-phenylphosphane
CID 141372825

Frequently Asked Questions

What is the IUPAC name of [4-bis(4-methylphenyl)phosphanyl-2,5-dicyclohexylthiophen-3-yl]-bis(4-methylphenyl)phosphane?
The IUPAC name of [4-bis(4-methylphenyl)phosphanyl-2,5-dicyclohexylthiophen-3-yl]-bis(4-methylphenyl)phosphane (CID 170552531) is [4-bis(4-methylphenyl)phosphanyl-2,5-dicyclohexylthiophen-3-yl]-bis(4-methylphenyl)phosphane.
What is the SMILES notation for [4-bis(4-methylphenyl)phosphanyl-2,5-dicyclohexylthiophen-3-yl]-bis(4-methylphenyl)phosphane?
The canonical SMILES for [4-bis(4-methylphenyl)phosphanyl-2,5-dicyclohexylthiophen-3-yl]-bis(4-methylphenyl)phosphane is Cc1ccc(P(c2ccc(C)cc2)c2c(C3CCCCC3)sc(C3CCCCC3)c2P(c2ccc(C)cc2)c2ccc(C)cc2)cc1.
What is the InChIKey of [4-bis(4-methylphenyl)phosphanyl-2,5-dicyclohexylthiophen-3-yl]-bis(4-methylphenyl)phosphane?
The InChIKey is XSHXIPRCVAMFCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H50P2S/c1-31-15-23-37(24-16-31)45(38-25-17-32(2)18-26-38)41-42(46(39-27-19-33(3)20-28-39)40-29-21-34(4)22-30-40)44(36-13-9-6-10-14-36)47-43(41)35-11-7-5-8-12-35/h15-30,35-36H,5-14H2,1-4H3.
What are the key properties of [4-bis(4-methylphenyl)phosphanyl-2,5-dicyclohexylthiophen-3-yl]-bis(4-methylphenyl)phosphane?
[4-bis(4-methylphenyl)phosphanyl-2,5-dicyclohexylthiophen-3-yl]-bis(4-methylphenyl)phosphane has a molecular weight of 672.90 g/mol, XLogP of 10.59, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bis(4-methylphenyl)phosphanyl-2,5-dicyclohexylthiophen-3-yl]-bis(4-methylphenyl)phosphane is sourced from PubChem (CID 170552531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).