(1S,2S)-1,2-diphenylethane-1,2-diamine; (4-{5-[bis(3,5-dimethylphenyl)phosphanyl]-2H-1,3-benzodioxol-4-yl}-2H-1,3-benzodioxol-5-yl)bis(3,5-dimethylphenyl)phosphane; dichlororuthenium

• ChemBase ID: 141011
• Molecular Formular: C60H60Cl2N2O4P2Ru
• Molecular Mass: 1107.052922
• Monoisotopic Mass: 1106.24488603
• SMILES: Cc1cc(cc(c1)P(c1ccc2c(c1c1c(ccc3c1OCO3)P(c1cc(cc(c1)C)C)c1cc(cc(c1)C)C)OCO2)c1cc(cc(c1)C)C)C.c1ccc(cc1)[C@@H]([C@H](c1ccccc1)N)N.Cl[Ru]Cl
• Canonical SMILES: N[C@H]([C@H](c1ccccc1)N)c1ccccc1.Cc1cc(C)cc(c1)P(c1ccc2c(c1c1c3OCOc3ccc1P(c1cc(C)cc(c1)C)c1cc(C)cc(c1)C)OCO2)c1cc(C)cc(c1)C.Cl[Ru]Cl
• InChI: InChI=1S/C46H44O4P2.C14H16N2.2ClH.Ru/c1-27-13-28(2)18-35(17-27)51(36-19-29(3)14-30(4)20-36)41-11-9-39-45(49-25-47-39)43(41)44-42(12-10-40-46(44)50-26-48-40)52(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;;;/h9-24H,25-26H2,1-8H3;1-10,13-14H,15-16H2;2*1H;/q;;;;+2/p-2/t;13-,14-;;;/m.0.../s1
• InChIKey: FOEKPXQPRAIJRW-LISIALKWSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S)-1,2-diphenylethane-1,2-diamine; (4-{5-[bis(3,5-dimethylphenyl)phosphanyl]-2H-1,3-benzodioxol-4-yl}-2H-1,3-benzodioxol-5-yl)bis(3,5-dimethylphenyl)phosphane; dichlororuthenium
• IUPAC Traditional name: (4-{5-[bis(3,5-dimethylphenyl)phosphanyl]-2H-1,3-benzodioxol-4-yl}-2H-1,3-benzodioxol-5-yl)bis(3,5-dimethylphenyl)phosphane; dichlororuthenium; diphenylethylenediamine
• Synonyms: Dichloro[(S)-5,5′-bis[di(3,5-xylyl)phosphino]-4,4′-bi-1,3-benzodioxole][(1S,2S)-1,2-diphenylethylenediamine]ruthenium(II); RuCl2[(S)-(DM-SEGPHOS®)][(S,S)-DPEN]; 二氯[(S)-5,5′-双[二(3,5-二甲苯基)膦]-4,4′-二-1,3-苯并二噁茂][(1S,2S)-1,2-二苯基乙二胺]钌(II)

Database IDs

• CAS Number: 944450-46-8
• MDL Number: MFCD09753032
• PubChem SID: 162235247
• PubChem CID: 71310551

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 12.9572
• LogD (pH = 7.4): 12.9572
• Log P: 12.9572
• Molar Refractivity: 214.1874 cm^3
• Polarizability: 84.20119 Å^3
• Polar Surface Area: 36.92 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Storage Temperature: 2-8°C

Product Information

• Empirical Formula (Hill Notation): C60H60Cl2N2O4P2Ru

DETAILS

Sigma Aldrich - 693200

Packaging
50, 100 mg in glass bottle
Legal Information
Sold in collaboration with Takasago for research purposes only. JP Registration No. 3148136 JP Appllication No. 19970359654
SEGPHOS is a registered trademark of Takasago Intl. Corp.
Application
Takasago Ligands and Complexes for Asymmetric Reactions