(1-{2-[bis(3,5-dimethylphenyl)phosphanyl]naphthalen-1-yl}naphthalen-2-yl)bis(3,5-dimethylphenyl)phosphane; (1R,2R)-1,2-diphenylethane-1,2-diamine; dichlororuthenium

• ChemBase ID: 140862
• Molecular Formular: C66H64Cl2N2P2Ru
• Molecular Mass: 1119.151282
• Monoisotopic Mass: 1118.29652768
• SMILES: Cc1cc(cc(c1)P(c1ccc2ccccc2c1c1c2ccccc2ccc1P(c1cc(cc(c1)C)C)c1cc(cc(c1)C)C)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(c1c1c(ccc3c1cccc3)P(c1cc(C)cc(c1)C)c1cc(C)cc(c1)C)cccc2)c1cc(C)cc(c1)C.Cl[Ru]Cl
• InChI: InChI=1S/C52H48P2.C14H16N2.2ClH.Ru/c1-33-21-34(2)26-43(25-33)53(44-27-35(3)22-36(4)28-44)49-19-17-41-13-9-11-15-47(41)51(49)52-48-16-12-10-14-42(48)18-20-50(52)54(45-29-37(5)23-38(6)30-45)46-31-39(7)24-40(8)32-46;15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12;;;/h9-32H,1-8H3;1-10,13-14H,15-16H2;2*1H;/q;;;;+2/p-2/t;13-,14-;;;/m.1.../s1
• InChIKey: HYMSONXJNGZZBM-ODQAEMFESA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-{2-[bis(3,5-dimethylphenyl)phosphanyl]naphthalen-1-yl}naphthalen-2-yl)bis(3,5-dimethylphenyl)phosphane; (1R,2R)-1,2-diphenylethane-1,2-diamine; dichlororuthenium
• IUPAC Traditional name: (1-{2-[bis(3,5-dimethylphenyl)phosphanyl]naphthalen-1-yl}naphthalen-2-yl)bis(3,5-dimethylphenyl)phosphane; (1R,2R)-1,2-diphenylethane-1,2-diamine; dichlororuthenium
• Synonyms: Dichloro[(R)-2,2′-bis[di(3,5-xylyl)phosphino]-1,1′-binaphthyl][(1R,2R)-1,2-diphenylethylenediamine]ruthenium(II); RuCl2[(R)-DM-BINAP][(R,R)-DPEN]; 二氯[(R)-(+)-2,2′-二[二(3,5-二甲苯基)膦基]-1,1′-联萘基][(1R,2R)-(+)-1,2-二苯基乙烯二胺]钌(II)

Database IDs

• CAS Number: 220114-38-5
• MDL Number: MFCD09753028
• PubChem SID: 162235100
• PubChem CID: 16220282

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 15.593
• LogD (pH = 7.4): 15.593
• Log P: 15.593
• Molar Refractivity: 235.554 cm^3
• Polarizability: 94.75567 Å^3
• Polar Surface Area: 0.0 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): C66H64Cl2N2P2Ru

DETAILS

Sigma Aldrich - 692301

Packaging
50, 100 mg in glass bottle
Legal Information
Sold in collaboration with Takasago for research purposes only. JP Registration No. 2041996, 2731377, 2935453 JP Application No. 19970359654
Application
Takasago Ligands and Complexes for Asymmetric Reactions