(1-{2-[bis(3,5-dimethylphenyl)phosphanyl]naphthalen-1-yl}naphthalen-2-yl)bis(3,5-dimethylphenyl)phosphane (acetyloxy)ruthenio acetate

• ChemBase ID: 140863
• Molecular Formular: C56H54O4P2Ru
• Molecular Mass: 954.043082
• Monoisotopic Mass: 954.25408247
• SMILES: Cc1cc(cc(c1)P(c1ccc2ccccc2c1c1c2ccccc2ccc1P(c1cc(cc(c1)C)C)c1cc(cc(c1)C)C)c1cc(cc(c1)C)C)C.CC(=O)O[Ru]OC(=O)C
• Canonical SMILES: 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.CC(=O)O[Ru]OC(=O)C
• InChI: InChI=1S/C52H48P2.2C2H4O2.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;2*1-2(3)4;/h9-32H,1-8H3;2*1H3,(H,3,4);/q;;;+2/p-2
• InChIKey: IFUMNSKQNPECEY-UHFFFAOYSA-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 (acetyloxy)ruthenio acetate
• IUPAC Traditional name: (1-{2-[bis(3,5-dimethylphenyl)phosphanyl]naphthalen-1-yl}naphthalen-2-yl)bis(3,5-dimethylphenyl)phosphane (acetyloxy)ruthenio acetate
• Synonyms: Diacetato[(S)-(-)-2,2′-bis[di(3,5-xylyl)phosphino]-1,1′-binaphthyl]ruthenium(II); (S)-Ru(OAc)2(DM-BINAP); Diacetato[(R)-2,2′-bis[di(3,5-xylyl)phosphino]-1,1′-binaphtyl]ruthenium(II); (R)-Ru(OAc)2(DM-BINAP); 二乙酸根[(S)-(-)-2,2′-二[二(3,5-二甲苯基)膦基]-1,1′-联萘基]钌(II); 二乙酸根[(R)-2,2′-二[二(3,5-二甲苯基)膦基]-1,1′-联萘基]钌(II)

Database IDs

• CAS Number: 374067-50-2; 374067-49-9
• MDL Number: MFCD09753022
• PubChem SID: 162235101
• PubChem CID: 71310537

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: 10
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Temperature: 2-8°C

Product Information

• Empirical Formula (Hill Notation): C56H54O4P2Ru

DETAILS

Sigma Aldrich - 692158

Packaging
50, 100 mg in glass bottle
Legal Information
Sold in collaboration with Takasago for research purposes only.
Application
Takasago Ligands and Complexes for Asymmetric Reactions

Sigma Aldrich - 693286

Packaging
50, 100 mg in glass bottle
Legal Information
Sold in collaboration with Takasago for research purposes only.
Application
Takasago Ligands and Complexes for Asymmetric Reactions