[2-benzylidene-3-[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-1,4-dichlorocyclohexyl]-dicyclohexylphosphane

C46H59Cl2N2P — CID 159510451

IUPAC[2-benzylidene-3-[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-1,4-dichlorocyclohexyl]-dicyclohexylphosphane
SMILESCc1cc(C)c(N2CCN(c3c(C)cc(C)cc3C)C2=C2C(=Cc3ccccc3)C(Cl)(P(C3CCCCC3)C3CCCCC3)CCC2Cl)c(C)c1
InChIInChI=1S/C46H59Cl2N2P/c1-31-26-33(3)43(34(4)27-31)49-24-25-50(44-35(5)28-32(2)29-36(44)6)45(49)42-40(30-37-16-10-7-11-17-37)46(48,23-22-41(42)47)51(38-18-12-8-13-19-38)39-20-14-9-15-21-39/h7,10-11,16-17,26-30,38-39,41H,8-9,12-15,18-25H2,1-6H3
InChIKeyIRCNFSMSYOXMIZ-UHFFFAOYSA-N
MW741.87 g/mol
LogP13.64
Rot. Bonds6

About [2-benzylidene-3-[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-1,4-dichlorocyclohexyl]-dicyclohexylphosphane

[2-benzylidene-3-[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-1,4-dichlorocyclohexyl]-dicyclohexylphosphane (PubChem CID 159510451) has the molecular formula C46H59Cl2N2P and a molecular weight of 741.87 g/mol. Its IUPAC name is [2-benzylidene-3-[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-1,4-dichlorocyclohexyl]-dicyclohexylphosphane.

Molecular Properties

Compound Name[2-benzylidene-3-[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-1,4-dichlorocyclohexyl]-dicyclohexylphosphane
PubChem CID159510451
Molecular FormulaC46H59Cl2N2P
Molecular Weight741.87 g/mol
Exact Mass740.38
IUPAC Name[2-benzylidene-3-[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-1,4-dichlorocyclohexyl]-dicyclohexylphosphane
SMILESCc1cc(C)c(N2CCN(c3c(C)cc(C)cc3C)C2=C2C(=Cc3ccccc3)C(Cl)(P(C3CCCCC3)C3CCCCC3)CCC2Cl)c(C)c1
InChIInChI=1S/C46H59Cl2N2P/c1-31-26-33(3)43(34(4)27-31)49-24-25-50(44-35(5)28-32(2)29-36(44)6)45(49)42-40(30-37-16-10-7-11-17-37)46(48,23-22-41(42)47)51(38-18-12-8-13-19-38)39-20-14-9-15-21-39/h7,10-11,16-17,26-30,38-39,41H,8-9,12-15,18-25H2,1-6H3
InChIKeyIRCNFSMSYOXMIZ-UHFFFAOYSA-N
XLogP13.64
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.87
LogP ≤ 513.64
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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Related Compounds

[2-benzylidene-3-[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazolidin-2-ylidene]-1,4-dichlorocyclohexyl]-dicyclohexylphosphane;bis(ruthenium(2+))
CID 175785708
[3-[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-1,4-dichloro-2-(3-methylbut-2-enylidene)cyclopentyl]-dicyclopentylphosphane;ruthenium
CID 159971004
[2-benzylidene-3-[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-yl]-1,3-dichlorocyclohexyl]-dicyclohexylphosphane;ruthenium
CID 175746135
[3-benzylidene-2-[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]cyclohexyl]-dicyclohexylphosphane;dichlororuthenium;toluene
CID 159105378
[3-[1,3-bis(2,4,6-trimethylphenyl)imidazol-2-ylidene]-1,4-dichloro-2-(3,3-dimethylbut-1-enylidene)cyclohexyl]-dicyclohexylphosphane
CID 151765529
benzylidene-[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-dibromoruthenium;tricyclohexylphosphane
CID 87698472
[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-(3-phenylinden-1-ylidene)ruthenium;tricyclohexylphosphane;dichloride
CID 46186636
[3-benzylidene-2-[1,3-bis[3-(2,6-dimethylphenyl)-2,6-dimethylphenyl]imidazolidin-2-ylidene]cyclohexyl]-dicyclohexylphosphane
CID 159813304
CID 134991798
CID 134991798
benzylidene-[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-dichlororuthenium;benzylidene(dichloro)ruthenium;tris(tricyclohexylphosphanium)
CID 162127718
[2-[1,3-bis(2,4,6-trimethylphenyl)imidazol-2-ylidene]-1,3-dichlorocyclohexyl]-dicyclohexyl-(2-phenylethenylidene)-λ5-phosphane
CID 87228612
benzylidene(dichloro)ruthenium;1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;methane;tricyclohexylphosphanium
CID 161205755

Frequently Asked Questions

What is the IUPAC name of [2-benzylidene-3-[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-1,4-dichlorocyclohexyl]-dicyclohexylphosphane?
The IUPAC name of [2-benzylidene-3-[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-1,4-dichlorocyclohexyl]-dicyclohexylphosphane (CID 159510451) is [2-benzylidene-3-[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-1,4-dichlorocyclohexyl]-dicyclohexylphosphane.
What is the SMILES notation for [2-benzylidene-3-[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-1,4-dichlorocyclohexyl]-dicyclohexylphosphane?
The canonical SMILES for [2-benzylidene-3-[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-1,4-dichlorocyclohexyl]-dicyclohexylphosphane is Cc1cc(C)c(N2CCN(c3c(C)cc(C)cc3C)C2=C2C(=Cc3ccccc3)C(Cl)(P(C3CCCCC3)C3CCCCC3)CCC2Cl)c(C)c1.
What is the InChIKey of [2-benzylidene-3-[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-1,4-dichlorocyclohexyl]-dicyclohexylphosphane?
The InChIKey is IRCNFSMSYOXMIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H59Cl2N2P/c1-31-26-33(3)43(34(4)27-31)49-24-25-50(44-35(5)28-32(2)29-36(44)6)45(49)42-40(30-37-16-10-7-11-17-37)46(48,23-22-41(42)47)51(38-18-12-8-13-19-38)39-20-14-9-15-21-39/h7,10-11,16-17,26-30,38-39,41H,8-9,12-15,18-25H2,1-6H3.
What are the key properties of [2-benzylidene-3-[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-1,4-dichlorocyclohexyl]-dicyclohexylphosphane?
[2-benzylidene-3-[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-1,4-dichlorocyclohexyl]-dicyclohexylphosphane has a molecular weight of 741.87 g/mol, XLogP of 13.64, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-benzylidene-3-[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-1,4-dichlorocyclohexyl]-dicyclohexylphosphane is sourced from PubChem (CID 159510451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).