(1-{2-[bis(4-methylphenyl)phosphanyl]naphthalen-1-yl}naphthalen-2-yl)bis(4-methylphenyl)phosphane; benzene; dichlororuthenium

• ChemBase ID: 297359
• Molecular Formular: C54H46Cl2P2Ru
• Molecular Mass: 928.866562
• Monoisotopic Mass: 928.14952909
• SMILES: c1(ccc2ccccc2c1c1c2ccccc2ccc1P(c1ccc(cc1)C)c1ccc(cc1)C)P(c1ccc(cc1)C)c1ccc(cc1)C.[Ru](Cl)Cl.c1ccccc1
• Canonical SMILES: c1ccccc1.Cc1ccc(cc1)P(c1ccc2c(c1c1c(ccc3c1cccc3)P(c1ccc(cc1)C)c1ccc(cc1)C)cccc2)c1ccc(cc1)C.Cl[Ru]Cl
• InChI: InChI=1S/C48H40P2.C6H6.2ClH.Ru/c1-33-13-23-39(24-14-33)49(40-25-15-34(2)16-26-40)45-31-21-37-9-5-7-11-43(37)47(45)48-44-12-8-6-10-38(44)22-32-46(48)50(41-27-17-35(3)18-28-41)42-29-19-36(4)20-30-42;1-2-4-6-5-3-1;;;/h5-32H,1-4H3;1-6H;2*1H;/q;;;;+2/p-2
• InChIKey: MKUUFQVRNSHAIK-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-{2-[bis(4-methylphenyl)phosphanyl]naphthalen-1-yl}naphthalen-2-yl)bis(4-methylphenyl)phosphane; benzene; dichlororuthenium
• IUPAC Traditional name: (1-{2-[bis(4-methylphenyl)phosphanyl]naphthalen-1-yl}naphthalen-2-yl)bis(4-methylphenyl)phosphane; benzene; dichlororuthenium
• Synonyms: Dichloro(benzene)[(R)-2,2'-bis(di-p-tolylphosphino)-1,1'-binaphthyl]ruthenium(II); [(R)-Tol-Binap RuCl benzene]Cl

Database IDs

• CAS Number: 854274-96-7
• MDL Number: MFCD22988929
• PubChem SID: 180682890
• PubChem CID: 73995196

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 13.7242
• LogD (pH = 7.4): 13.7242
• Log P: 13.7242
• Molar Refractivity: 215.3892 cm^3
• Polarizability: 87.70807 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501