1-[[2-[1,3-bis(2,4,6-trimethylphenyl)imidazol-2-ylidene]-6-dicyclohexylphosphanylcyclohexylidene]methyl]pyrrolidin-2-one;dichlororuthenium

C44H60Cl2N3OPRu — CID 162221653

IUPAC1-[[2-[1,3-bis(2,4,6-trimethylphenyl)imidazol-2-ylidene]-6-dicyclohexylphosphanylcyclohexylidene]methyl]pyrrolidin-2-one;dichlororuthenium
SMILESCc1cc(C)c(N2C=CN(c3c(C)cc(C)cc3C)C2=C2CCCC(P(C3CCCCC3)C3CCCCC3)C2=CN2CCCC2=O)c(C)c1.Cl[Ru]Cl
InChIInChI=1S/C44H60N3OP.2ClH.Ru/c1-30-25-32(3)42(33(4)26-30)46-23-24-47(43-34(5)27-31(2)28-35(43)6)44(46)38-19-13-20-40(39(38)29-45-22-14-21-41(45)48)49(36-15-9-7-10-16-36)37-17-11-8-12-18-37;;;/h23-29,36-37,40H,7-22H2,1-6H3;2*1H;/q;;;+2/p-2
InChIKeyZUEZMIGCNKLCBJ-UHFFFAOYSA-L
MW849.93 g/mol
LogP13.13
Rot. Bonds6

About 1-[[2-[1,3-bis(2,4,6-trimethylphenyl)imidazol-2-ylidene]-6-dicyclohexylphosphanylcyclohexylidene]methyl]pyrrolidin-2-one;dichlororuthenium

1-[[2-[1,3-bis(2,4,6-trimethylphenyl)imidazol-2-ylidene]-6-dicyclohexylphosphanylcyclohexylidene]methyl]pyrrolidin-2-one;dichlororuthenium (PubChem CID 162221653) has the molecular formula C44H60Cl2N3OPRu and a molecular weight of 849.93 g/mol. Its IUPAC name is 1-[[2-[1,3-bis(2,4,6-trimethylphenyl)imidazol-2-ylidene]-6-dicyclohexylphosphanylcyclohexylidene]methyl]pyrrolidin-2-one;dichlororuthenium.

Molecular Properties

Compound Name1-[[2-[1,3-bis(2,4,6-trimethylphenyl)imidazol-2-ylidene]-6-dicyclohexylphosphanylcyclohexylidene]methyl]pyrrolidin-2-one;dichlororuthenium
PubChem CID162221653
Molecular FormulaC44H60Cl2N3OPRu
Molecular Weight849.93 g/mol
Exact Mass849.29
IUPAC Name1-[[2-[1,3-bis(2,4,6-trimethylphenyl)imidazol-2-ylidene]-6-dicyclohexylphosphanylcyclohexylidene]methyl]pyrrolidin-2-one;dichlororuthenium
SMILESCc1cc(C)c(N2C=CN(c3c(C)cc(C)cc3C)C2=C2CCCC(P(C3CCCCC3)C3CCCCC3)C2=CN2CCCC2=O)c(C)c1.Cl[Ru]Cl
InChIInChI=1S/C44H60N3OP.2ClH.Ru/c1-30-25-32(3)42(33(4)26-30)46-23-24-47(43-34(5)27-31(2)28-35(43)6)44(46)38-19-13-20-40(39(38)29-45-22-14-21-41(45)48)49(36-15-9-7-10-16-36)37-17-11-8-12-18-37;;;/h23-29,36-37,40H,7-22H2,1-6H3;2*1H;/q;;;+2/p-2
InChIKeyZUEZMIGCNKLCBJ-UHFFFAOYSA-L
XLogP13.13
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500849.93
LogP ≤ 513.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-[1,3-bis(2,4,6-trimethylphenyl)imidazol-2-ylidene]-6-dicyclohexylphosphanylcyclohexylidene]methyl]pyrrolidin-2-one;dichlororuthenium?
The IUPAC name of 1-[[2-[1,3-bis(2,4,6-trimethylphenyl)imidazol-2-ylidene]-6-dicyclohexylphosphanylcyclohexylidene]methyl]pyrrolidin-2-one;dichlororuthenium (CID 162221653) is 1-[[2-[1,3-bis(2,4,6-trimethylphenyl)imidazol-2-ylidene]-6-dicyclohexylphosphanylcyclohexylidene]methyl]pyrrolidin-2-one;dichlororuthenium.
What is the SMILES notation for 1-[[2-[1,3-bis(2,4,6-trimethylphenyl)imidazol-2-ylidene]-6-dicyclohexylphosphanylcyclohexylidene]methyl]pyrrolidin-2-one;dichlororuthenium?
The canonical SMILES for 1-[[2-[1,3-bis(2,4,6-trimethylphenyl)imidazol-2-ylidene]-6-dicyclohexylphosphanylcyclohexylidene]methyl]pyrrolidin-2-one;dichlororuthenium is Cc1cc(C)c(N2C=CN(c3c(C)cc(C)cc3C)C2=C2CCCC(P(C3CCCCC3)C3CCCCC3)C2=CN2CCCC2=O)c(C)c1.Cl[Ru]Cl.
What is the InChIKey of 1-[[2-[1,3-bis(2,4,6-trimethylphenyl)imidazol-2-ylidene]-6-dicyclohexylphosphanylcyclohexylidene]methyl]pyrrolidin-2-one;dichlororuthenium?
The InChIKey is ZUEZMIGCNKLCBJ-UHFFFAOYSA-L. The full InChI is InChI=1S/C44H60N3OP.2ClH.Ru/c1-30-25-32(3)42(33(4)26-30)46-23-24-47(43-34(5)27-31(2)28-35(43)6)44(46)38-19-13-20-40(39(38)29-45-22-14-21-41(45)48)49(36-15-9-7-10-16-36)37-17-11-8-12-18-37;;;/h23-29,36-37,40H,7-22H2,1-6H3;2*1H;/q;;;+2/p-2.
What are the key properties of 1-[[2-[1,3-bis(2,4,6-trimethylphenyl)imidazol-2-ylidene]-6-dicyclohexylphosphanylcyclohexylidene]methyl]pyrrolidin-2-one;dichlororuthenium?
1-[[2-[1,3-bis(2,4,6-trimethylphenyl)imidazol-2-ylidene]-6-dicyclohexylphosphanylcyclohexylidene]methyl]pyrrolidin-2-one;dichlororuthenium has a molecular weight of 849.93 g/mol, XLogP of 13.13, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[1,3-bis(2,4,6-trimethylphenyl)imidazol-2-ylidene]-6-dicyclohexylphosphanylcyclohexylidene]methyl]pyrrolidin-2-one;dichlororuthenium is sourced from PubChem (CID 162221653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).