(2S)-1,1-bis(4-methoxyphenyl)-3-methylbutane-1,2-diamine; 4-[bis(3,5-dimethylphenyl)phosphanyl]-3-{4-[bis(3,5-dimethylphenyl)phosphanyl]-2,6-dimethoxypyridin-3-yl}-2,6-dimethoxypyridine; dichlororuthenium

• ChemBase ID: 297361
• Molecular Formular: C65H76Cl2N4O6P2Ru
• Molecular Mass: 1243.245662
• Monoisotopic Mass: 1242.36606379
• 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.c1(ccc(cc1)C(c1ccc(cc1)OC)([C@H](C(C)C)N)N)OC.[Ru](Cl)Cl
• Canonical SMILES: COc1nc(OC)c(c(c1)P(c1cc(C)cc(c1)C)c1cc(C)cc(c1)C)c1c(OC)nc(cc1P(c1cc(C)cc(c1)C)c1cc(C)cc(c1)C)OC.COc1ccc(cc1)C([C@H](C(C)C)N)(c1ccc(cc1)OC)N.Cl[Ru]Cl
• InChI: InChI=1S/C46H50N2O4P2.C19H26N2O2.2ClH.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;1-13(2)18(20)19(21,14-5-9-16(22-3)10-6-14)15-7-11-17(23-4)12-8-15;;;/h13-26H,1-12H3;5-13,18H,20-21H2,1-4H3;2*1H;/q;;;;+2/p-2/t;18-;;;/m.0.../s1
• InChIKey: RJVUHQGIDZFJBW-OGLOXHGMSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1,1-bis(4-methoxyphenyl)-3-methylbutane-1,2-diamine; 4-[bis(3,5-dimethylphenyl)phosphanyl]-3-{4-[bis(3,5-dimethylphenyl)phosphanyl]-2,6-dimethoxypyridin-3-yl}-2,6-dimethoxypyridine; dichlororuthenium
• IUPAC Traditional name: (2S)-1,1-bis(4-methoxyphenyl)-3-methylbutane-1,2-diamine; 4-[bis(3,5-dimethylphenyl)phosphanyl]-3-{4-[bis(3,5-dimethylphenyl)phosphanyl]-2,6-dimethoxypyridin-3-yl}-2,6-dimethoxypyridine; dichlororuthenium
• Synonyms: Dichloro[(S)-4,4'-bis[di(3,5-xylyl)phosphino]-2,2',6,6'-tetramethoxy-3,3'-bipyridine][(S)-Daipen]ruthenium(II); (S)-Xyl-P-Phos RuCl2 (S)-Daipen

Database IDs

• CAS Number: 918129-65-4
• MDL Number: MFCD16294986
• PubChem SID: 180682892
• PubChem CID: 17748035

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: 16
• 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 8.1%