λ2-ruthenium(2+) ion (1R,2R)-1,2-diphenylethane-1,2-diamine 4-[bis(3,5-dimethylphenyl)phosphanyl]-3-{4-[bis(3,5-dimethylphenyl)phosphanyl]-2,6-dimethoxypyridin-3-yl}-2,6-dimethoxypyridine dichloride

• ChemBase ID: 303824
• Molecular Formular: C60H66Cl2N4O4P2Ru
• Molecular Mass: 1141.113962
• Monoisotopic Mass: 1140.29798423
• SMILES: Cc1cc(cc(c1)P(c1cc(cc(c1)C)C)c1cc(nc(c1c1c(cc(nc1OC)OC)P(c1cc(cc(c1)C)C)c1cc(cc(c1)C)C)OC)OC)C.c1ccc(cc1)[C@H]([C@@H](c1ccccc1)N)N.[Cl-].[Cl-].[Ru+2]
• Canonical SMILES: N[C@@H]([C@@H](c1ccccc1)N)c1ccccc1.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-].[Cl-].[Ru+2]
• InChI: InChI=1S/C46H50N2O4P2.C14H16N2.2ClH.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;15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12;;;/h13-26H,1-12H3;1-10,13-14H,15-16H2;2*1H;/q;;;;+2/p-2/t;13-,14-;;;/m.1.../s1
• InChIKey: WQJVTYSUEYUPKJ-ODQAEMFESA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: λ^2-ruthenium(2+) ion (1R,2R)-1,2-diphenylethane-1,2-diamine 4-[bis(3,5-dimethylphenyl)phosphanyl]-3-{4-[bis(3,5-dimethylphenyl)phosphanyl]-2,6-dimethoxypyridin-3-yl}-2,6-dimethoxypyridine dichloride
• IUPAC Traditional name: λ^2-ruthenium(2+) ion (1R,2R)-1,2-diphenylethane-1,2-diamine 4-[bis(3,5-dimethylphenyl)phosphanyl]-3-{4-[bis(3,5-dimethylphenyl)phosphanyl]-2,6-dimethoxypyridin-3-yl}-2,6-dimethoxypyridine dichloride
• Synonyms: (R)-Xyl-P-Phos RutheniumCl; (R,R)-DPEN

Database IDs

• MDL Number: MFCD08064216

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: 13
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder

Safety Information

• TSCA Listed: 否