dichloro(hex-1-enylidene)ruthenium;tricyclohexylphosphanium;1-(2,4,6-trimethylphenyl)pyrrolidin-5-ide

C37H62Cl2NPRu — CID 59566371

About dichloro(hex-1-enylidene)ruthenium;tricyclohexylphosphanium;1-(2,4,6-trimethylphenyl)pyrrolidin-5-ide

dichloro(hex-1-enylidene)ruthenium;tricyclohexylphosphanium;1-(2,4,6-trimethylphenyl)pyrrolidin-5-ide (PubChem CID 59566371) has the molecular formula C37H62Cl2NPRu and a molecular weight of 723.86 g/mol. Its IUPAC name is dichloro(hex-1-enylidene)ruthenium;tricyclohexylphosphanium;1-(2,4,6-trimethylphenyl)pyrrolidin-5-ide.

Molecular Properties

• Compound Name: dichloro(hex-1-enylidene)ruthenium;tricyclohexylphosphanium;1-(2,4,6-trimethylphenyl)pyrrolidin-5-ide
• PubChem CID: 59566371
• Molecular Formula: C37H62Cl2NPRu
• Molecular Weight: 723.86 g/mol
• Exact Mass: 723.30
• IUPAC Name: dichloro(hex-1-enylidene)ruthenium;tricyclohexylphosphanium;1-(2,4,6-trimethylphenyl)pyrrolidin-5-ide
• SMILES: C1CCC([PH+](C2CCCCC2)C2CCCCC2)CC1.CCCCC=C=[Ru](Cl)Cl.Cc1cc(C)c(N2[CH-]CCC2)c(C)c1
• InChI: InChI=1S/C18H33P.C13H18N.C6H10.2ClH.Ru/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-10-8-11(2)13(12(3)9-10)14-6-4-5-7-14;1-3-5-6-4-2;;;/h16-18H,1-15H2;6,8-9H,4-5,7H2,1-3H3;4H,3,5-6H2,1H3;2*1H;/q;-1;;;;+2/p-1
• InChIKey: DVVYCPNGGIMPQK-UHFFFAOYSA-M
• XLogP: 12.63
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	723.86
LogP ≤ 5	12.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of dichloro(hex-1-enylidene)ruthenium;tricyclohexylphosphanium;1-(2,4,6-trimethylphenyl)pyrrolidin-5-ide?

The IUPAC name of dichloro(hex-1-enylidene)ruthenium;tricyclohexylphosphanium;1-(2,4,6-trimethylphenyl)pyrrolidin-5-ide (CID 59566371) is dichloro(hex-1-enylidene)ruthenium;tricyclohexylphosphanium;1-(2,4,6-trimethylphenyl)pyrrolidin-5-ide.

What is the SMILES notation for dichloro(hex-1-enylidene)ruthenium;tricyclohexylphosphanium;1-(2,4,6-trimethylphenyl)pyrrolidin-5-ide?

The canonical SMILES for dichloro(hex-1-enylidene)ruthenium;tricyclohexylphosphanium;1-(2,4,6-trimethylphenyl)pyrrolidin-5-ide is C1CCC([PH+](C2CCCCC2)C2CCCCC2)CC1.CCCCC=C=[Ru](Cl)Cl.Cc1cc(C)c(N2[CH-]CCC2)c(C)c1.

What is the InChIKey of dichloro(hex-1-enylidene)ruthenium;tricyclohexylphosphanium;1-(2,4,6-trimethylphenyl)pyrrolidin-5-ide?

The InChIKey is DVVYCPNGGIMPQK-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H33P.C13H18N.C6H10.2ClH.Ru/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-10-8-11(2)13(12(3)9-10)14-6-4-5-7-14;1-3-5-6-4-2;;;/h16-18H,1-15H2;6,8-9H,4-5,7H2,1-3H3;4H,3,5-6H2,1H3;2*1H;/q;-1;;;;+2/p-1.

What are the key properties of dichloro(hex-1-enylidene)ruthenium;tricyclohexylphosphanium;1-(2,4,6-trimethylphenyl)pyrrolidin-5-ide?

dichloro(hex-1-enylidene)ruthenium;tricyclohexylphosphanium;1-(2,4,6-trimethylphenyl)pyrrolidin-5-ide has a molecular weight of 723.86 g/mol, XLogP of 12.63, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for dichloro(hex-1-enylidene)ruthenium;tricyclohexylphosphanium;1-(2,4,6-trimethylphenyl)pyrrolidin-5-ide is sourced from PubChem (CID 59566371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).