benzylidene-dichloro-[1-hex-5-enyl-3-(2,4,6-trimethylphenyl)imidazol-2-ylidene]ruthenium;tricyclohexylphosphane

C43H63Cl2N2PRu — CID 11491310

About benzylidene-dichloro-[1-hex-5-enyl-3-(2,4,6-trimethylphenyl)imidazol-2-ylidene]ruthenium;tricyclohexylphosphane

benzylidene-dichloro-[1-hex-5-enyl-3-(2,4,6-trimethylphenyl)imidazol-2-ylidene]ruthenium;tricyclohexylphosphane (PubChem CID 11491310) has the molecular formula C43H63Cl2N2PRu and a molecular weight of 810.94 g/mol. Its IUPAC name is benzylidene-dichloro-[1-hex-5-enyl-3-(2,4,6-trimethylphenyl)imidazol-2-ylidene]ruthenium;tricyclohexylphosphane.

Molecular Properties

• Compound Name: benzylidene-dichloro-[1-hex-5-enyl-3-(2,4,6-trimethylphenyl)imidazol-2-ylidene]ruthenium;tricyclohexylphosphane
• PubChem CID: 11491310
• Molecular Formula: C43H63Cl2N2PRu
• Molecular Weight: 810.94 g/mol
• Exact Mass: 810.31
• IUPAC Name: benzylidene-dichloro-[1-hex-5-enyl-3-(2,4,6-trimethylphenyl)imidazol-2-ylidene]ruthenium;tricyclohexylphosphane
• SMILES: C1CCC(P(C2CCCCC2)C2CCCCC2)CC1.C=CCCCCn1ccn(-c2c(C)cc(C)cc2C)c1=[Ru](Cl)(Cl)=Cc1ccccc1
• InChI: InChI=1S/C18H24N2.C18H33P.C7H6.2ClH.Ru/c1-5-6-7-8-9-19-10-11-20(14-19)18-16(3)12-15(2)13-17(18)4;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-7-5-3-2-4-6-7;;;/h5,10-13H,1,6-9H2,2-4H3;16-18H,1-15H2;1-6H;2*1H;/q;;;;;+2/p-2
• InChIKey: VTUCRIZKGRKVFG-UHFFFAOYSA-L
• XLogP: 13.87
• TPSA: 9.86 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	810.94
LogP ≤ 5	13.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzylidene-dichloro-[1-hex-5-enyl-3-(2,4,6-trimethylphenyl)imidazol-2-ylidene]ruthenium;tricyclohexylphosphane?

The IUPAC name of benzylidene-dichloro-[1-hex-5-enyl-3-(2,4,6-trimethylphenyl)imidazol-2-ylidene]ruthenium;tricyclohexylphosphane (CID 11491310) is benzylidene-dichloro-[1-hex-5-enyl-3-(2,4,6-trimethylphenyl)imidazol-2-ylidene]ruthenium;tricyclohexylphosphane.

What is the SMILES notation for benzylidene-dichloro-[1-hex-5-enyl-3-(2,4,6-trimethylphenyl)imidazol-2-ylidene]ruthenium;tricyclohexylphosphane?

The canonical SMILES for benzylidene-dichloro-[1-hex-5-enyl-3-(2,4,6-trimethylphenyl)imidazol-2-ylidene]ruthenium;tricyclohexylphosphane is C1CCC(P(C2CCCCC2)C2CCCCC2)CC1.C=CCCCCn1ccn(-c2c(C)cc(C)cc2C)c1=[Ru](Cl)(Cl)=Cc1ccccc1.

What is the InChIKey of benzylidene-dichloro-[1-hex-5-enyl-3-(2,4,6-trimethylphenyl)imidazol-2-ylidene]ruthenium;tricyclohexylphosphane?

The InChIKey is VTUCRIZKGRKVFG-UHFFFAOYSA-L. The full InChI is InChI=1S/C18H24N2.C18H33P.C7H6.2ClH.Ru/c1-5-6-7-8-9-19-10-11-20(14-19)18-16(3)12-15(2)13-17(18)4;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-7-5-3-2-4-6-7;;;/h5,10-13H,1,6-9H2,2-4H3;16-18H,1-15H2;1-6H;2*1H;/q;;;;;+2/p-2.

What are the key properties of benzylidene-dichloro-[1-hex-5-enyl-3-(2,4,6-trimethylphenyl)imidazol-2-ylidene]ruthenium;tricyclohexylphosphane?

benzylidene-dichloro-[1-hex-5-enyl-3-(2,4,6-trimethylphenyl)imidazol-2-ylidene]ruthenium;tricyclohexylphosphane has a molecular weight of 810.94 g/mol, XLogP of 13.87, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for benzylidene-dichloro-[1-hex-5-enyl-3-(2,4,6-trimethylphenyl)imidazol-2-ylidene]ruthenium;tricyclohexylphosphane is sourced from PubChem (CID 11491310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).