[2-[1,3-bis(2,4,6-trimethylphenyl)imidazol-2-ylidene]-1,3-dichlorocyclohexyl]-dicyclohexyl-(2-phenylethenylidene)-λ5-phosphane

C47H59Cl2N2P — CID 87228612

IUPAC[2-[1,3-bis(2,4,6-trimethylphenyl)imidazol-2-ylidene]-1,3-dichlorocyclohexyl]-dicyclohexyl-(2-phenylethenylidene)-λ5-phosphane
SMILESCc1cc(C)c(N2C=CN(c3c(C)cc(C)cc3C)C2=C2C(Cl)CCCC2(Cl)P(=C=Cc2ccccc2)(C2CCCCC2)C2CCCCC2)c(C)c1
InChIInChI=1S/C47H59Cl2N2P/c1-33-29-35(3)44(36(4)30-33)50-26-27-51(45-37(5)31-34(2)32-38(45)6)46(50)43-42(48)23-16-25-47(43,49)52(40-19-12-8-13-20-40,41-21-14-9-15-22-41)28-24-39-17-10-7-11-18-39/h7,10-11,17-18,24,26-27,29-32,40-42H,8-9,12-16,19-23,25H2,1-6H3
InChIKeyYUXFCCBDSBRBRI-UHFFFAOYSA-N
MW753.88 g/mol
LogP14.07
Rot. Bonds6

About [2-[1,3-bis(2,4,6-trimethylphenyl)imidazol-2-ylidene]-1,3-dichlorocyclohexyl]-dicyclohexyl-(2-phenylethenylidene)-λ5-phosphane

[2-[1,3-bis(2,4,6-trimethylphenyl)imidazol-2-ylidene]-1,3-dichlorocyclohexyl]-dicyclohexyl-(2-phenylethenylidene)-λ5-phosphane (PubChem CID 87228612) has the molecular formula C47H59Cl2N2P and a molecular weight of 753.88 g/mol. Its IUPAC name is [2-[1,3-bis(2,4,6-trimethylphenyl)imidazol-2-ylidene]-1,3-dichlorocyclohexyl]-dicyclohexyl-(2-phenylethenylidene)-λ5-phosphane.

Molecular Properties

Compound Name[2-[1,3-bis(2,4,6-trimethylphenyl)imidazol-2-ylidene]-1,3-dichlorocyclohexyl]-dicyclohexyl-(2-phenylethenylidene)-λ5-phosphane
PubChem CID87228612
Molecular FormulaC47H59Cl2N2P
Molecular Weight753.88 g/mol
Exact Mass752.38
IUPAC Name[2-[1,3-bis(2,4,6-trimethylphenyl)imidazol-2-ylidene]-1,3-dichlorocyclohexyl]-dicyclohexyl-(2-phenylethenylidene)-λ5-phosphane
SMILESCc1cc(C)c(N2C=CN(c3c(C)cc(C)cc3C)C2=C2C(Cl)CCCC2(Cl)P(=C=Cc2ccccc2)(C2CCCCC2)C2CCCCC2)c(C)c1
InChIInChI=1S/C47H59Cl2N2P/c1-33-29-35(3)44(36(4)30-33)50-26-27-51(45-37(5)31-34(2)32-38(45)6)46(50)43-42(48)23-16-25-47(43,49)52(40-19-12-8-13-20-40,41-21-14-9-15-22-41)28-24-39-17-10-7-11-18-39/h7,10-11,17-18,24,26-27,29-32,40-42H,8-9,12-16,19-23,25H2,1-6H3
InChIKeyYUXFCCBDSBRBRI-UHFFFAOYSA-N
XLogP14.07
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.88
LogP ≤ 514.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[1,3-bis(2,4,6-trimethylphenyl)imidazol-2-ylidene]-1,3-dichlorocyclohexyl]-dicyclohexyl-(2-phenylethenylidene)-λ5-phosphane?
The IUPAC name of [2-[1,3-bis(2,4,6-trimethylphenyl)imidazol-2-ylidene]-1,3-dichlorocyclohexyl]-dicyclohexyl-(2-phenylethenylidene)-λ5-phosphane (CID 87228612) is [2-[1,3-bis(2,4,6-trimethylphenyl)imidazol-2-ylidene]-1,3-dichlorocyclohexyl]-dicyclohexyl-(2-phenylethenylidene)-λ5-phosphane.
What is the SMILES notation for [2-[1,3-bis(2,4,6-trimethylphenyl)imidazol-2-ylidene]-1,3-dichlorocyclohexyl]-dicyclohexyl-(2-phenylethenylidene)-λ5-phosphane?
The canonical SMILES for [2-[1,3-bis(2,4,6-trimethylphenyl)imidazol-2-ylidene]-1,3-dichlorocyclohexyl]-dicyclohexyl-(2-phenylethenylidene)-λ5-phosphane is Cc1cc(C)c(N2C=CN(c3c(C)cc(C)cc3C)C2=C2C(Cl)CCCC2(Cl)P(=C=Cc2ccccc2)(C2CCCCC2)C2CCCCC2)c(C)c1.
What is the InChIKey of [2-[1,3-bis(2,4,6-trimethylphenyl)imidazol-2-ylidene]-1,3-dichlorocyclohexyl]-dicyclohexyl-(2-phenylethenylidene)-λ5-phosphane?
The InChIKey is YUXFCCBDSBRBRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H59Cl2N2P/c1-33-29-35(3)44(36(4)30-33)50-26-27-51(45-37(5)31-34(2)32-38(45)6)46(50)43-42(48)23-16-25-47(43,49)52(40-19-12-8-13-20-40,41-21-14-9-15-22-41)28-24-39-17-10-7-11-18-39/h7,10-11,17-18,24,26-27,29-32,40-42H,8-9,12-16,19-23,25H2,1-6H3.
What are the key properties of [2-[1,3-bis(2,4,6-trimethylphenyl)imidazol-2-ylidene]-1,3-dichlorocyclohexyl]-dicyclohexyl-(2-phenylethenylidene)-λ5-phosphane?
[2-[1,3-bis(2,4,6-trimethylphenyl)imidazol-2-ylidene]-1,3-dichlorocyclohexyl]-dicyclohexyl-(2-phenylethenylidene)-λ5-phosphane has a molecular weight of 753.88 g/mol, XLogP of 14.07, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1,3-bis(2,4,6-trimethylphenyl)imidazol-2-ylidene]-1,3-dichlorocyclohexyl]-dicyclohexyl-(2-phenylethenylidene)-λ5-phosphane is sourced from PubChem (CID 87228612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).