λ2-ruthenium(2+) ion 4-(diphenylphosphanyl)-3-[4-(diphenylphosphanyl)-2,6-dimethoxypyridin-3-yl]-2,6-dimethoxypyridine bis((2Z)-4-oxopent-2-en-2-olate)

• ChemBase ID: 303823
• Molecular Formular: C48H48N2O8P2Ru
• Molecular Mass: 943.920842
• Monoisotopic Mass: 944.19293877
• SMILES: C/C(=C/C(=O)C)/[O-].C/C(=C/C(=O)C)/[O-].COc1nc(c(c(c1)P(c1ccccc1)c1ccccc1)c1c(nc(cc1P(c1ccccc1)c1ccccc1)OC)OC)OC.[Ru+2]
• Canonical SMILES: [O-]/C(=C\C(=O)C)/C.[O-]/C(=C\C(=O)C)/C.COc1nc(OC)c(c(c1)P(c1ccccc1)c1ccccc1)c1c(OC)nc(cc1P(c1ccccc1)c1ccccc1)OC.[Ru+2]
• InChI: InChI=1S/C38H34N2O4P2.2C5H8O2.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;2*1-4(6)3-5(2)7;/h5-26H,1-4H3;2*3,6H,1-2H3;/q;;;+2/p-2/b;2*4-3-
• InChIKey: LSWNJFYSLGDIPC-QDMRRLORSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: λ^2-ruthenium(2+) ion 4-(diphenylphosphanyl)-3-[4-(diphenylphosphanyl)-2,6-dimethoxypyridin-3-yl]-2,6-dimethoxypyridine bis((2Z)-4-oxopent-2-en-2-olate)
• IUPAC Traditional name: λ^2-ruthenium(2+) ion 4-(diphenylphosphanyl)-3-[4-(diphenylphosphanyl)-2,6-dimethoxypyridin-3-yl]-2,6-dimethoxypyridine bis((2Z)-4-oxopent-2-en-2-olate)
• Synonyms: (R)-P-Phos Ruthenium (acac)

Database IDs

• CAS Number: 316829-35-3
• MDL Number: MFCD08064214

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: 12
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder

Safety Information

• TSCA Listed: 否