benzene chlororutheniumylium {1-[2-(diphenylphosphanyl)naphthalen-1-yl]naphthalen-2-yl}diphenylphosphane chloride

• ChemBase ID: 297365
• Molecular Formular: C50H38Cl2P2Ru
• Molecular Mass: 872.760242
• Monoisotopic Mass: 872.08692884
• SMILES: c12ccccc1c(c(cc2)P(c1ccccc1)c1ccccc1)c1c2ccccc2ccc1P(c1ccccc1)c1ccccc1.[Ru+]Cl.c1ccccc1.[Cl-]
• Canonical SMILES: c1ccccc1.c1ccc(cc1)P(c1ccc2c(c1c1c(ccc3c1cccc3)P(c1ccccc1)c1ccccc1)cccc2)c1ccccc1.Cl[Ru+].[Cl-]
• InChI: InChI=1S/C44H32P2.C6H6.2ClH.Ru/c1-5-19-35(20-6-1)45(36-21-7-2-8-22-36)41-31-29-33-17-13-15-27-39(33)43(41)44-40-28-16-14-18-34(40)30-32-42(44)46(37-23-9-3-10-24-37)38-25-11-4-12-26-38;1-2-4-6-5-3-1;;;/h1-32H;1-6H;2*1H;/q;;;;+2/p-2
• InChIKey: ZXBWEYDPYJZEFT-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: benzene chlororutheniumylium {1-[2-(diphenylphosphanyl)naphthalen-1-yl]naphthalen-2-yl}diphenylphosphane chloride
• IUPAC Traditional name: benzene binap chlororutheniumylium chloride
• Synonyms: Dichloro(benzene)[(S)-2,2'-bis(diphenylphosphino)-1,1'-binaphthyl]ruthenium(II); [(S)-Binap RuCl benzene]Cl

Database IDs

• CAS Number: 126251-92-1
• MDL Number: MFCD22419153
• PubChem SID: 180682896
• PubChem CID: 11072956

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 11.8554
• LogD (pH = 7.4): 11.8554
• Log P: 11.8554
• Molar Refractivity: 195.2244 cm^3
• Polarizability: 80.66715 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