[3-benzylidene-2-[1,3-bis[3-(2,6-dimethylphenyl)-2,6-dimethylphenyl]imidazolidin-2-ylidene]cyclohexyl]-dicyclohexylphosphane

C60H73N2P — CID 159813304

IUPAC[3-benzylidene-2-[1,3-bis[3-(2,6-dimethylphenyl)-2,6-dimethylphenyl]imidazolidin-2-ylidene]cyclohexyl]-dicyclohexylphosphane
SMILESCc1cccc(C)c1-c1ccc(C)c(N2CCN(c3c(C)ccc(-c4c(C)cccc4C)c3C)C2=C2C(=Cc3ccccc3)CCCC2P(C2CCCCC2)C2CCCCC2)c1C
InChIInChI=1S/C60H73N2P/c1-40-21-18-22-41(2)55(40)52-35-33-44(5)58(46(52)7)61-37-38-62(59-45(6)34-36-53(47(59)8)56-42(3)23-19-24-43(56)4)60(61)57-49(39-48-25-12-9-13-26-48)27-20-32-54(57)63(50-28-14-10-15-29-50)51-30-16-11-17-31-51/h9,12-13,18-19,21-26,33-36,39,50-51,54H,10-11,14-17,20,27-32,37-38H2,1-8H3
InChIKeyUBMAYSHKRHNKMB-UHFFFAOYSA-N
MW853.23 g/mol
LogP16.81
Rot. Bonds8

About [3-benzylidene-2-[1,3-bis[3-(2,6-dimethylphenyl)-2,6-dimethylphenyl]imidazolidin-2-ylidene]cyclohexyl]-dicyclohexylphosphane

[3-benzylidene-2-[1,3-bis[3-(2,6-dimethylphenyl)-2,6-dimethylphenyl]imidazolidin-2-ylidene]cyclohexyl]-dicyclohexylphosphane (PubChem CID 159813304) has the molecular formula C60H73N2P and a molecular weight of 853.23 g/mol. Its IUPAC name is [3-benzylidene-2-[1,3-bis[3-(2,6-dimethylphenyl)-2,6-dimethylphenyl]imidazolidin-2-ylidene]cyclohexyl]-dicyclohexylphosphane.

Molecular Properties

Compound Name[3-benzylidene-2-[1,3-bis[3-(2,6-dimethylphenyl)-2,6-dimethylphenyl]imidazolidin-2-ylidene]cyclohexyl]-dicyclohexylphosphane
PubChem CID159813304
Molecular FormulaC60H73N2P
Molecular Weight853.23 g/mol
Exact Mass852.55
IUPAC Name[3-benzylidene-2-[1,3-bis[3-(2,6-dimethylphenyl)-2,6-dimethylphenyl]imidazolidin-2-ylidene]cyclohexyl]-dicyclohexylphosphane
SMILESCc1cccc(C)c1-c1ccc(C)c(N2CCN(c3c(C)ccc(-c4c(C)cccc4C)c3C)C2=C2C(=Cc3ccccc3)CCCC2P(C2CCCCC2)C2CCCCC2)c1C
InChIInChI=1S/C60H73N2P/c1-40-21-18-22-41(2)55(40)52-35-33-44(5)58(46(52)7)61-37-38-62(59-45(6)34-36-53(47(59)8)56-42(3)23-19-24-43(56)4)60(61)57-49(39-48-25-12-9-13-26-48)27-20-32-54(57)63(50-28-14-10-15-29-50)51-30-16-11-17-31-51/h9,12-13,18-19,21-26,33-36,39,50-51,54H,10-11,14-17,20,27-32,37-38H2,1-8H3
InChIKeyUBMAYSHKRHNKMB-UHFFFAOYSA-N
XLogP16.81
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500853.23
LogP ≤ 516.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-benzylidene-2-[1,3-bis[3-(2,6-dimethylphenyl)-2,6-dimethylphenyl]imidazolidin-2-ylidene]cyclohexyl]-dicyclohexylphosphane?
The IUPAC name of [3-benzylidene-2-[1,3-bis[3-(2,6-dimethylphenyl)-2,6-dimethylphenyl]imidazolidin-2-ylidene]cyclohexyl]-dicyclohexylphosphane (CID 159813304) is [3-benzylidene-2-[1,3-bis[3-(2,6-dimethylphenyl)-2,6-dimethylphenyl]imidazolidin-2-ylidene]cyclohexyl]-dicyclohexylphosphane.
What is the SMILES notation for [3-benzylidene-2-[1,3-bis[3-(2,6-dimethylphenyl)-2,6-dimethylphenyl]imidazolidin-2-ylidene]cyclohexyl]-dicyclohexylphosphane?
The canonical SMILES for [3-benzylidene-2-[1,3-bis[3-(2,6-dimethylphenyl)-2,6-dimethylphenyl]imidazolidin-2-ylidene]cyclohexyl]-dicyclohexylphosphane is Cc1cccc(C)c1-c1ccc(C)c(N2CCN(c3c(C)ccc(-c4c(C)cccc4C)c3C)C2=C2C(=Cc3ccccc3)CCCC2P(C2CCCCC2)C2CCCCC2)c1C.
What is the InChIKey of [3-benzylidene-2-[1,3-bis[3-(2,6-dimethylphenyl)-2,6-dimethylphenyl]imidazolidin-2-ylidene]cyclohexyl]-dicyclohexylphosphane?
The InChIKey is UBMAYSHKRHNKMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H73N2P/c1-40-21-18-22-41(2)55(40)52-35-33-44(5)58(46(52)7)61-37-38-62(59-45(6)34-36-53(47(59)8)56-42(3)23-19-24-43(56)4)60(61)57-49(39-48-25-12-9-13-26-48)27-20-32-54(57)63(50-28-14-10-15-29-50)51-30-16-11-17-31-51/h9,12-13,18-19,21-26,33-36,39,50-51,54H,10-11,14-17,20,27-32,37-38H2,1-8H3.
What are the key properties of [3-benzylidene-2-[1,3-bis[3-(2,6-dimethylphenyl)-2,6-dimethylphenyl]imidazolidin-2-ylidene]cyclohexyl]-dicyclohexylphosphane?
[3-benzylidene-2-[1,3-bis[3-(2,6-dimethylphenyl)-2,6-dimethylphenyl]imidazolidin-2-ylidene]cyclohexyl]-dicyclohexylphosphane has a molecular weight of 853.23 g/mol, XLogP of 16.81, 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[3-(2,6-dimethylphenyl)-2,6-dimethylphenyl]imidazolidin-2-ylidene]cyclohexyl]-dicyclohexylphosphane is sourced from PubChem (CID 159813304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).