[2-[1,3-bis(2,4,6-trimethylphenyl)imidazol-2-ylidene]cyclohexyl]-dicyclohexylphosphane;dichloro(2-phenylethenylidene)ruthenium

C47H61Cl2N2PRu — CID 157049904

IUPAC[2-[1,3-bis(2,4,6-trimethylphenyl)imidazol-2-ylidene]cyclohexyl]-dicyclohexylphosphane;dichloro(2-phenylethenylidene)ruthenium
SMILESCc1cc(C)c(N2C=CN(c3c(C)cc(C)cc3C)C2=C2CCCCC2P(C2CCCCC2)C2CCCCC2)c(C)c1.Cl[Ru](Cl)=C=Cc1ccccc1
InChIInChI=1S/C39H55N2P.C8H6.2ClH.Ru/c1-27-23-29(3)37(30(4)24-27)40-21-22-41(38-31(5)25-28(2)26-32(38)6)39(40)35-19-13-14-20-36(35)42(33-15-9-7-10-16-33)34-17-11-8-12-18-34;1-2-8-6-4-3-5-7-8;;;/h21-26,33-34,36H,7-20H2,1-6H3;2-7H;2*1H;/q;;;;+2/p-2
InChIKeyHYAWEWONGFIDRT-UHFFFAOYSA-L
MW856.97 g/mol
LogP14.66
Rot. Bonds6

About [2-[1,3-bis(2,4,6-trimethylphenyl)imidazol-2-ylidene]cyclohexyl]-dicyclohexylphosphane;dichloro(2-phenylethenylidene)ruthenium

[2-[1,3-bis(2,4,6-trimethylphenyl)imidazol-2-ylidene]cyclohexyl]-dicyclohexylphosphane;dichloro(2-phenylethenylidene)ruthenium (PubChem CID 157049904) has the molecular formula C47H61Cl2N2PRu and a molecular weight of 856.97 g/mol. Its IUPAC name is [2-[1,3-bis(2,4,6-trimethylphenyl)imidazol-2-ylidene]cyclohexyl]-dicyclohexylphosphane;dichloro(2-phenylethenylidene)ruthenium.

Molecular Properties

Compound Name[2-[1,3-bis(2,4,6-trimethylphenyl)imidazol-2-ylidene]cyclohexyl]-dicyclohexylphosphane;dichloro(2-phenylethenylidene)ruthenium
PubChem CID157049904
Molecular FormulaC47H61Cl2N2PRu
Molecular Weight856.97 g/mol
Exact Mass856.30
IUPAC Name[2-[1,3-bis(2,4,6-trimethylphenyl)imidazol-2-ylidene]cyclohexyl]-dicyclohexylphosphane;dichloro(2-phenylethenylidene)ruthenium
SMILESCc1cc(C)c(N2C=CN(c3c(C)cc(C)cc3C)C2=C2CCCCC2P(C2CCCCC2)C2CCCCC2)c(C)c1.Cl[Ru](Cl)=C=Cc1ccccc1
InChIInChI=1S/C39H55N2P.C8H6.2ClH.Ru/c1-27-23-29(3)37(30(4)24-27)40-21-22-41(38-31(5)25-28(2)26-32(38)6)39(40)35-19-13-14-20-36(35)42(33-15-9-7-10-16-33)34-17-11-8-12-18-34;1-2-8-6-4-3-5-7-8;;;/h21-26,33-34,36H,7-20H2,1-6H3;2-7H;2*1H;/q;;;;+2/p-2
InChIKeyHYAWEWONGFIDRT-UHFFFAOYSA-L
XLogP14.66
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500856.97
LogP ≤ 514.66
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 [2-[1,3-bis(2,4,6-trimethylphenyl)imidazol-2-ylidene]cyclohexyl]-dicyclohexylphosphane;dichloro(2-phenylethenylidene)ruthenium?
The IUPAC name of [2-[1,3-bis(2,4,6-trimethylphenyl)imidazol-2-ylidene]cyclohexyl]-dicyclohexylphosphane;dichloro(2-phenylethenylidene)ruthenium (CID 157049904) is [2-[1,3-bis(2,4,6-trimethylphenyl)imidazol-2-ylidene]cyclohexyl]-dicyclohexylphosphane;dichloro(2-phenylethenylidene)ruthenium.
What is the SMILES notation for [2-[1,3-bis(2,4,6-trimethylphenyl)imidazol-2-ylidene]cyclohexyl]-dicyclohexylphosphane;dichloro(2-phenylethenylidene)ruthenium?
The canonical SMILES for [2-[1,3-bis(2,4,6-trimethylphenyl)imidazol-2-ylidene]cyclohexyl]-dicyclohexylphosphane;dichloro(2-phenylethenylidene)ruthenium is Cc1cc(C)c(N2C=CN(c3c(C)cc(C)cc3C)C2=C2CCCCC2P(C2CCCCC2)C2CCCCC2)c(C)c1.Cl[Ru](Cl)=C=Cc1ccccc1.
What is the InChIKey of [2-[1,3-bis(2,4,6-trimethylphenyl)imidazol-2-ylidene]cyclohexyl]-dicyclohexylphosphane;dichloro(2-phenylethenylidene)ruthenium?
The InChIKey is HYAWEWONGFIDRT-UHFFFAOYSA-L. The full InChI is InChI=1S/C39H55N2P.C8H6.2ClH.Ru/c1-27-23-29(3)37(30(4)24-27)40-21-22-41(38-31(5)25-28(2)26-32(38)6)39(40)35-19-13-14-20-36(35)42(33-15-9-7-10-16-33)34-17-11-8-12-18-34;1-2-8-6-4-3-5-7-8;;;/h21-26,33-34,36H,7-20H2,1-6H3;2-7H;2*1H;/q;;;;+2/p-2.
What are the key properties of [2-[1,3-bis(2,4,6-trimethylphenyl)imidazol-2-ylidene]cyclohexyl]-dicyclohexylphosphane;dichloro(2-phenylethenylidene)ruthenium?
[2-[1,3-bis(2,4,6-trimethylphenyl)imidazol-2-ylidene]cyclohexyl]-dicyclohexylphosphane;dichloro(2-phenylethenylidene)ruthenium has a molecular weight of 856.97 g/mol, XLogP of 14.66, 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]cyclohexyl]-dicyclohexylphosphane;dichloro(2-phenylethenylidene)ruthenium is sourced from PubChem (CID 157049904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).