1-methyl-4-(propan-2-yl)benzene 4-[bis(3,5-dimethylphenyl)phosphanyl]-3-{4-[bis(3,5-dimethylphenyl)phosphanyl]-2,6-dimethoxypyridin-3-yl}-2,6-dimethoxypyridine chlororutheniumylium chloride

• ChemBase ID: 297376
• Molecular Formular: C56H64Cl2N2O4P2Ru
• Molecular Mass: 1063.041882
• Monoisotopic Mass: 1062.27618616
• SMILES: c1(nc(c(c(c1)P(c1cc(cc(c1)C)C)c1cc(cc(c1)C)C)c1c(nc(cc1P(c1cc(cc(c1)C)C)c1cc(cc(c1)C)C)OC)OC)OC)OC.[Ru+]Cl.[Cl-].c1(ccc(cc1)C)C(C)C
• Canonical SMILES: Cc1ccc(cc1)C(C)C.COc1nc(OC)cc(c1c1c(OC)nc(cc1P(c1cc(C)cc(c1)C)c1cc(C)cc(c1)C)OC)P(c1cc(C)cc(c1)C)c1cc(C)cc(c1)C.Cl[Ru+].[Cl-]
• InChI: InChI=1S/C46H50N2O4P2.C10H14.2ClH.Ru/c1-27-13-28(2)18-35(17-27)53(36-19-29(3)14-30(4)20-36)39-25-41(49-9)47-45(51-11)43(39)44-40(26-42(50-10)48-46(44)52-12)54(37-21-31(5)15-32(6)22-37)38-23-33(7)16-34(8)24-38;1-8(2)10-6-4-9(3)5-7-10;;;/h13-26H,1-12H3;4-8H,1-3H3;2*1H;/q;;;;+2/p-2
• InChIKey: ALQAJMJNRAJPNV-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-(propan-2-yl)benzene 4-[bis(3,5-dimethylphenyl)phosphanyl]-3-{4-[bis(3,5-dimethylphenyl)phosphanyl]-2,6-dimethoxypyridin-3-yl}-2,6-dimethoxypyridine chlororutheniumylium chloride
• IUPAC Traditional name: 4-[bis(3,5-dimethylphenyl)phosphanyl]-3-{4-[bis(3,5-dimethylphenyl)phosphanyl]-2,6-dimethoxypyridin-3-yl}-2,6-dimethoxypyridine chlororutheniumylium cymene chloride
• Synonyms: Dichloro[(S)-4,4'-bis[di(3,5-xylyl)phosphino]-2,2',6,6'-tetramethoxy-3,3'-bipyridine](p-cymene)ruthenium(II); [(S)-Xyl-P-Phos RuCl (p-cymene)]Cl

Database IDs

• CAS Number: 1036379-70-0
• MDL Number: MFCD22988921
• PubChem SID: 180682907
• PubChem CID: 73995207

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 12.748202
• LogD (pH = 7.4): 12.748398
• Log P: 12.7484
• Molar Refractivity: 225.4466 cm^3
• Polarizability: 87.540344 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

Product Information

• Purity: Ru 9.5%