[3-benzylidene-2-[1,3-bis(1-phenylethyl)imidazol-2-ylidene]cyclohexyl]-dicyclohexylphosphane

C44H55N2P — CID 159819655

IUPAC[3-benzylidene-2-[1,3-bis(1-phenylethyl)imidazol-2-ylidene]cyclohexyl]-dicyclohexylphosphane
SMILESCC(c1ccccc1)N1C=CN(C(C)c2ccccc2)C1=C1C(=Cc2ccccc2)CCCC1P(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C44H55N2P/c1-34(37-21-10-4-11-22-37)45-31-32-46(35(2)38-23-12-5-13-24-38)44(45)43-39(33-36-19-8-3-9-20-36)25-18-30-42(43)47(40-26-14-6-15-27-40)41-28-16-7-17-29-41/h3-5,8-13,19-24,31-35,40-42H,6-7,14-18,25-30H2,1-2H3
InChIKeyZITWIRLSBRACHF-UHFFFAOYSA-N
MW642.91 g/mol
LogP12.59
Rot. Bonds8

About [3-benzylidene-2-[1,3-bis(1-phenylethyl)imidazol-2-ylidene]cyclohexyl]-dicyclohexylphosphane

[3-benzylidene-2-[1,3-bis(1-phenylethyl)imidazol-2-ylidene]cyclohexyl]-dicyclohexylphosphane (PubChem CID 159819655) has the molecular formula C44H55N2P and a molecular weight of 642.91 g/mol. Its IUPAC name is [3-benzylidene-2-[1,3-bis(1-phenylethyl)imidazol-2-ylidene]cyclohexyl]-dicyclohexylphosphane.

Molecular Properties

Compound Name[3-benzylidene-2-[1,3-bis(1-phenylethyl)imidazol-2-ylidene]cyclohexyl]-dicyclohexylphosphane
PubChem CID159819655
Molecular FormulaC44H55N2P
Molecular Weight642.91 g/mol
Exact Mass642.41
IUPAC Name[3-benzylidene-2-[1,3-bis(1-phenylethyl)imidazol-2-ylidene]cyclohexyl]-dicyclohexylphosphane
SMILESCC(c1ccccc1)N1C=CN(C(C)c2ccccc2)C1=C1C(=Cc2ccccc2)CCCC1P(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C44H55N2P/c1-34(37-21-10-4-11-22-37)45-31-32-46(35(2)38-23-12-5-13-24-38)44(45)43-39(33-36-19-8-3-9-20-36)25-18-30-42(43)47(40-26-14-6-15-27-40)41-28-16-7-17-29-41/h3-5,8-13,19-24,31-35,40-42H,6-7,14-18,25-30H2,1-2H3
InChIKeyZITWIRLSBRACHF-UHFFFAOYSA-N
XLogP12.59
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.91
LogP ≤ 512.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,3-Dibenzyl-5-butyl-5-phenyl-1,3,5-diazaphosphinan-5-ium bromide
CID 3070061
(R)-(+)-N,N-Bis(2-diphenylphosphinoethyl)-1-phenylethylamine
CID 10887135
(S)-(-)-N,N-Bis(2-diphenylphosphinoethyl)-1-phenylethylamine
CID 12743567
(R,R)-(+)-2,2'-Bis((S)-(N,N-dimethylamino)(phenyl)methyl)-1,1'-bis(di(2-methylphenyl)phosphino)ferrocene
CID 146159866
1,3,5-Tribenzhydryl-1,3,5-triazinane
CID 11060963
1,3-bis(1-phenylethyl)-2H-imidazole
CID 15444165
Iron(2+) cyclopenta-2,4-dien-1-ide 2-(dicyclohexylphosphanyl)-1-[(S)-[2-(dicyclohexylphosphanyl)phenyl](dimethylamino)methyl]cyclopenta-2,4-dien-1-ide (1/1/1)
CID 71310469
1-(2-diphenylphosphanylcyclopentyl)-1-(2-diphenylphosphanylphenyl)-N,N-dimethylmethanamine
CID 76689547
1,3,5-Tris(1-phenylethyl)-1,3,5-triazinane
CID 13932283
1,3,5-tris[(1S)-1-phenylethyl]-1,3,5-triazinane
CID 13932284
(Z,2S,5S)-2-N,2-N,5-N,5-N-tetrabenzyl-1,6-diphenylhex-3-ene-2,5-diamine
CID 21673101
(RP)-1-[(R)-alpha-(Dimethylamino)-2-(diphenylphosphino)benzyl]-2-diphenylphosphinoferrocene, optical purity ee: >=99%
CID 124204207

Frequently Asked Questions

What is the IUPAC name of [3-benzylidene-2-[1,3-bis(1-phenylethyl)imidazol-2-ylidene]cyclohexyl]-dicyclohexylphosphane?
The IUPAC name of [3-benzylidene-2-[1,3-bis(1-phenylethyl)imidazol-2-ylidene]cyclohexyl]-dicyclohexylphosphane (CID 159819655) is [3-benzylidene-2-[1,3-bis(1-phenylethyl)imidazol-2-ylidene]cyclohexyl]-dicyclohexylphosphane.
What is the SMILES notation for [3-benzylidene-2-[1,3-bis(1-phenylethyl)imidazol-2-ylidene]cyclohexyl]-dicyclohexylphosphane?
The canonical SMILES for [3-benzylidene-2-[1,3-bis(1-phenylethyl)imidazol-2-ylidene]cyclohexyl]-dicyclohexylphosphane is CC(c1ccccc1)N1C=CN(C(C)c2ccccc2)C1=C1C(=Cc2ccccc2)CCCC1P(C1CCCCC1)C1CCCCC1.
What is the InChIKey of [3-benzylidene-2-[1,3-bis(1-phenylethyl)imidazol-2-ylidene]cyclohexyl]-dicyclohexylphosphane?
The InChIKey is ZITWIRLSBRACHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H55N2P/c1-34(37-21-10-4-11-22-37)45-31-32-46(35(2)38-23-12-5-13-24-38)44(45)43-39(33-36-19-8-3-9-20-36)25-18-30-42(43)47(40-26-14-6-15-27-40)41-28-16-7-17-29-41/h3-5,8-13,19-24,31-35,40-42H,6-7,14-18,25-30H2,1-2H3.
What are the key properties of [3-benzylidene-2-[1,3-bis(1-phenylethyl)imidazol-2-ylidene]cyclohexyl]-dicyclohexylphosphane?
[3-benzylidene-2-[1,3-bis(1-phenylethyl)imidazol-2-ylidene]cyclohexyl]-dicyclohexylphosphane has a molecular weight of 642.91 g/mol, XLogP of 12.59, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-benzylidene-2-[1,3-bis(1-phenylethyl)imidazol-2-ylidene]cyclohexyl]-dicyclohexylphosphane is sourced from PubChem (CID 159819655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).