tricyclohexyl[dichloro(phenylmethylidene)(tricyclohexyl-λ5-phosphanyl)ruthenio]-λ5-phosphane

• ChemBase ID: 796467
• Molecular Formular: C43H72Cl2P2Ru
• Molecular Mass: 822.955302
• Monoisotopic Mass: 822.35297992
• SMILES: [Ru](=Cc1ccccc1)(Cl)(Cl)(P(C1CCCCC1)(C1CCCCC1)C1CCCCC1)P(C1CCCCC1)(C1CCCCC1)C1CCCCC1
• Canonical SMILES: Cl[Ru](=Cc1ccccc1)(P(C1CCCCC1)(C1CCCCC1)C1CCCCC1)(P(C1CCCCC1)(C1CCCCC1)C1CCCCC1)Cl
• InChI: InChI=1S/2C18H33P.C7H6.2ClH.Ru/c2*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;;;/h2*16-18H,1-15H2;1-6H;2*1H
• InChIKey: AULHKSXXVKDNBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tricyclohexyl[dichloro(phenylmethylidene)(tricyclohexyl-λ^5-phosphanyl)ruthenio]-λ^5-phosphane
• IUPAC Traditional name: tricyclohexyl[dichloro(phenylmethylidene)(tricyclohexyl-λ^5-phosphanyl)ruthenio]-λ^5-phosphane
• Synonyms: Benzylidenebis(tricyclohexylphosphine)dichlororutheniuM

Database IDs

• CAS Number: 172222-30-9

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 13.0184
• LogD (pH = 7.4): 13.0184
• Log P: 13.0184
• Molar Refractivity: 215.9658 cm^3
• Polarizability: 89.82434 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 97%