(1-{2-[bis(3,5-dimethylphenyl)phosphanyl]naphthalen-1-yl}naphthalen-2-yl)bis(3,5-dimethylphenyl)phosphane benzene chlororutheniumylium chloride

• ChemBase ID: 297355
• Molecular Formular: C58H54Cl2P2Ru
• Molecular Mass: 984.972882
• Monoisotopic Mass: 984.21212935
• SMILES: c1(ccc2ccccc2c1c1c2ccccc2ccc1P(c1cc(cc(c1)C)C)c1cc(cc(c1)C)C)P(c1cc(cc(c1)C)C)c1cc(cc(c1)C)C.[Ru+]Cl.c1ccccc1.[Cl-]
• Canonical SMILES: c1ccccc1.Cc1cc(C)cc(c1)P(c1ccc2c(c1c1c(ccc3c1cccc3)P(c1cc(C)cc(c1)C)c1cc(C)cc(c1)C)cccc2)c1cc(C)cc(c1)C.Cl[Ru+].[Cl-]
• InChI: InChI=1S/C52H48P2.C6H6.2ClH.Ru/c1-33-21-34(2)26-43(25-33)53(44-27-35(3)22-36(4)28-44)49-19-17-41-13-9-11-15-47(41)51(49)52-48-16-12-10-14-42(48)18-20-50(52)54(45-29-37(5)23-38(6)30-45)46-31-39(7)24-40(8)32-46;1-2-4-6-5-3-1;;;/h9-32H,1-8H3;1-6H;2*1H;/q;;;;+2/p-2
• InChIKey: LZLJKODKDMWYLS-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-{2-[bis(3,5-dimethylphenyl)phosphanyl]naphthalen-1-yl}naphthalen-2-yl)bis(3,5-dimethylphenyl)phosphane benzene chlororutheniumylium chloride
• IUPAC Traditional name: (1-{2-[bis(3,5-dimethylphenyl)phosphanyl]naphthalen-1-yl}naphthalen-2-yl)bis(3,5-dimethylphenyl)phosphane benzene chlororutheniumylium chloride
• Synonyms: Dichloro(benzene)((R)-2,2'-bis[di(3,5-xylyl)phosphino]-1,1'-binaphthyl)ruthenium(II); [(R)-Xyl-Binap RuCl benzene]Cl; Dichloro(benzene)((S)-2,2'-bis[di(3,5-xylyl)phosphino]-1,1'-binaphthyl)ruthenium(II); [(S)-Xyl-Binap RuCl benzene]Cl

Database IDs

• CAS Number: 1229001-09-5
• MDL Number: MFCD22988927
• PubChem SID: 180682886
• PubChem CID: 73995193

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 15.593
• LogD (pH = 7.4): 15.593
• Log P: 15.593
• Molar Refractivity: 235.554 cm^3
• Polarizability: 94.75567 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