1-methyl-4-(propan-2-yl)benzene; 4-(diphenylphosphanyl)-3-[4-(diphenylphosphanyl)-2,6-dimethoxypyridin-3-yl]-2,6-dimethoxypyridine; dichlororuthenium

• ChemBase ID: 297334
• Molecular Formular: C48H48Cl2N2O4P2Ru
• Molecular Mass: 950.829242
• Monoisotopic Mass: 950.15098565
• SMILES: c1(nc(c(c(c1)P(c1ccccc1)c1ccccc1)c1c(nc(cc1P(c1ccccc1)c1ccccc1)OC)OC)OC)OC.c1(ccc(cc1)C)C(C)C.[Ru](Cl)Cl
• Canonical SMILES: Cc1ccc(cc1)C(C)C.COc1nc(OC)cc(c1c1c(OC)nc(cc1P(c1ccccc1)c1ccccc1)OC)P(c1ccccc1)c1ccccc1.Cl[Ru]Cl
• InChI: InChI=1S/C38H34N2O4P2.C10H14.2ClH.Ru/c1-41-33-25-31(45(27-17-9-5-10-18-27)28-19-11-6-12-20-28)35(37(39-33)43-3)36-32(26-34(42-2)40-38(36)44-4)46(29-21-13-7-14-22-29)30-23-15-8-16-24-30;1-8(2)10-6-4-9(3)5-7-10;;;/h5-26H,1-4H3;4-8H,1-3H3;2*1H;/q;;;;+2/p-2
• InChIKey: AGWMRHHTOAOLOQ-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-(propan-2-yl)benzene; 4-(diphenylphosphanyl)-3-[4-(diphenylphosphanyl)-2,6-dimethoxypyridin-3-yl]-2,6-dimethoxypyridine; dichlororuthenium
• IUPAC Traditional name: 4-(diphenylphosphanyl)-3-[4-(diphenylphosphanyl)-2,6-dimethoxypyridin-3-yl]-2,6-dimethoxypyridine; cymene; dichlororuthenium
• Synonyms: Dichloro[(S)-4,4'-bis(diphenylphosphino)-2,2',6,6'-tetramethoxy-3,3'-bipyridine](p-cymene)ruthenium(II); [(S)-P-Phos RuCl (p-cymene)]Cl

Database IDs

• CAS Number: 1034001-47-2
• MDL Number: MFCD22988923
• PubChem SID: 180682865
• PubChem CID: 73995183

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 9.010602
• LogD (pH = 7.4): 9.0107975
• Log P: 9.0108
• Molar Refractivity: 185.117 cm^3
• Polarizability: 73.41193 Å^3
• Polar Surface Area: 62.7 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Air Sensitive
• 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