[3-[1,3-bis(2,4,6-trimethylphenyl)imidazol-2-ylidene]-1,4-dichloro-2-(3,3-dimethylbut-1-enylidene)cyclohexyl]-dicyclohexylphosphane

C45H61Cl2N2P — CID 151765529

IUPAC[3-[1,3-bis(2,4,6-trimethylphenyl)imidazol-2-ylidene]-1,4-dichloro-2-(3,3-dimethylbut-1-enylidene)cyclohexyl]-dicyclohexylphosphane
SMILESCc1cc(C)c(N2C=CN(c3c(C)cc(C)cc3C)C2=C2C(=C=CC(C)(C)C)C(Cl)(P(C3CCCCC3)C3CCCCC3)CCC2Cl)c(C)c1
InChIInChI=1S/C45H61Cl2N2P/c1-30-26-32(3)41(33(4)27-30)48-24-25-49(42-34(5)28-31(2)29-35(42)6)43(48)40-38(20-22-44(7,8)9)45(47,23-21-39(40)46)50(36-16-12-10-13-17-36)37-18-14-11-15-19-37/h22,24-29,36-37,39H,10-19,21,23H2,1-9H3
InChIKeyRRMLUOISLMGNOF-UHFFFAOYSA-N
MW731.88 g/mol
LogP14.16
Rot. Bonds5

About [3-[1,3-bis(2,4,6-trimethylphenyl)imidazol-2-ylidene]-1,4-dichloro-2-(3,3-dimethylbut-1-enylidene)cyclohexyl]-dicyclohexylphosphane

[3-[1,3-bis(2,4,6-trimethylphenyl)imidazol-2-ylidene]-1,4-dichloro-2-(3,3-dimethylbut-1-enylidene)cyclohexyl]-dicyclohexylphosphane (PubChem CID 151765529) has the molecular formula C45H61Cl2N2P and a molecular weight of 731.88 g/mol. Its IUPAC name is [3-[1,3-bis(2,4,6-trimethylphenyl)imidazol-2-ylidene]-1,4-dichloro-2-(3,3-dimethylbut-1-enylidene)cyclohexyl]-dicyclohexylphosphane.

Molecular Properties

Compound Name[3-[1,3-bis(2,4,6-trimethylphenyl)imidazol-2-ylidene]-1,4-dichloro-2-(3,3-dimethylbut-1-enylidene)cyclohexyl]-dicyclohexylphosphane
PubChem CID151765529
Molecular FormulaC45H61Cl2N2P
Molecular Weight731.88 g/mol
Exact Mass730.39
IUPAC Name[3-[1,3-bis(2,4,6-trimethylphenyl)imidazol-2-ylidene]-1,4-dichloro-2-(3,3-dimethylbut-1-enylidene)cyclohexyl]-dicyclohexylphosphane
SMILESCc1cc(C)c(N2C=CN(c3c(C)cc(C)cc3C)C2=C2C(=C=CC(C)(C)C)C(Cl)(P(C3CCCCC3)C3CCCCC3)CCC2Cl)c(C)c1
InChIInChI=1S/C45H61Cl2N2P/c1-30-26-32(3)41(33(4)27-30)48-24-25-49(42-34(5)28-31(2)29-35(42)6)43(48)40-38(20-22-44(7,8)9)45(47,23-21-39(40)46)50(36-16-12-10-13-17-36)37-18-14-11-15-19-37/h22,24-29,36-37,39H,10-19,21,23H2,1-9H3
InChIKeyRRMLUOISLMGNOF-UHFFFAOYSA-N
XLogP14.16
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.88
LogP ≤ 514.16
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 [3-[1,3-bis(2,4,6-trimethylphenyl)imidazol-2-ylidene]-1,4-dichloro-2-(3,3-dimethylbut-1-enylidene)cyclohexyl]-dicyclohexylphosphane?
The IUPAC name of [3-[1,3-bis(2,4,6-trimethylphenyl)imidazol-2-ylidene]-1,4-dichloro-2-(3,3-dimethylbut-1-enylidene)cyclohexyl]-dicyclohexylphosphane (CID 151765529) is [3-[1,3-bis(2,4,6-trimethylphenyl)imidazol-2-ylidene]-1,4-dichloro-2-(3,3-dimethylbut-1-enylidene)cyclohexyl]-dicyclohexylphosphane.
What is the SMILES notation for [3-[1,3-bis(2,4,6-trimethylphenyl)imidazol-2-ylidene]-1,4-dichloro-2-(3,3-dimethylbut-1-enylidene)cyclohexyl]-dicyclohexylphosphane?
The canonical SMILES for [3-[1,3-bis(2,4,6-trimethylphenyl)imidazol-2-ylidene]-1,4-dichloro-2-(3,3-dimethylbut-1-enylidene)cyclohexyl]-dicyclohexylphosphane is Cc1cc(C)c(N2C=CN(c3c(C)cc(C)cc3C)C2=C2C(=C=CC(C)(C)C)C(Cl)(P(C3CCCCC3)C3CCCCC3)CCC2Cl)c(C)c1.
What is the InChIKey of [3-[1,3-bis(2,4,6-trimethylphenyl)imidazol-2-ylidene]-1,4-dichloro-2-(3,3-dimethylbut-1-enylidene)cyclohexyl]-dicyclohexylphosphane?
The InChIKey is RRMLUOISLMGNOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H61Cl2N2P/c1-30-26-32(3)41(33(4)27-30)48-24-25-49(42-34(5)28-31(2)29-35(42)6)43(48)40-38(20-22-44(7,8)9)45(47,23-21-39(40)46)50(36-16-12-10-13-17-36)37-18-14-11-15-19-37/h22,24-29,36-37,39H,10-19,21,23H2,1-9H3.
What are the key properties of [3-[1,3-bis(2,4,6-trimethylphenyl)imidazol-2-ylidene]-1,4-dichloro-2-(3,3-dimethylbut-1-enylidene)cyclohexyl]-dicyclohexylphosphane?
[3-[1,3-bis(2,4,6-trimethylphenyl)imidazol-2-ylidene]-1,4-dichloro-2-(3,3-dimethylbut-1-enylidene)cyclohexyl]-dicyclohexylphosphane has a molecular weight of 731.88 g/mol, XLogP of 14.16, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[1,3-bis(2,4,6-trimethylphenyl)imidazol-2-ylidene]-1,4-dichloro-2-(3,3-dimethylbut-1-enylidene)cyclohexyl]-dicyclohexylphosphane is sourced from PubChem (CID 151765529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).