(1-{2-[bis(3,5-dimethylphenyl)phosphanyl]naphthalen-1-yl}naphthalen-2-yl)bis(3,5-dimethylphenyl)phosphane 1-methyl-4-(propan-2-yl)benzene chlororutheniumylium chloride

• ChemBase ID: 140865
• Molecular Formular: C62H62Cl2P2Ru
• Molecular Mass: 1041.079202
• Monoisotopic Mass: 1040.2747296
• SMILES: Cc1cc(cc(c1)P(c1ccc2ccccc2c1c1c2ccccc2ccc1P(c1cc(cc(c1)C)C)c1cc(cc(c1)C)C)c1cc(cc(c1)C)C)C.Cc1ccc(cc1)C(C)C.[Cl-].Cl[Ru+]
• 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.Cc1ccc(cc1)C(C)C.Cl[Ru+].[Cl-]
• InChI: InChI=1S/C52H48P2.C10H14.2ClH.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;1-8(2)10-6-4-9(3)5-7-10;;;/h9-32H,1-8H3;4-8H,1-3H3;2*1H;/q;;;;+2/p-2
• InChIKey: CBZXDZCPCDMKJU-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 1-methyl-4-(propan-2-yl)benzene chlororutheniumylium chloride
• IUPAC Traditional name: (1-{2-[bis(3,5-dimethylphenyl)phosphanyl]naphthalen-1-yl}naphthalen-2-yl)bis(3,5-dimethylphenyl)phosphane chlororutheniumylium cymene chloride
• Synonyms: Chloro[(S)-(-)-2,2′-bis(di-(3,5-xylyl)phosphino)-1,1′-binaphthyl](p-cymene)ruthenium(II) chloride; (S)-RuCl[(p-cymene)(DM-BINAP)]Cl; Chloro[(R)-(+)-2,2′-bis(di-(3,5-xylyl)phosphino)-1,1′-binaphthyl](p-cymene)ruthenium(II) chloride; (R)-RuCl[(p-cymene)(DM-BINAP)]Cl; 氯[(S)-(-)-2,2′-双(二-(3,5-二甲苯基)膦)-1,1′-联萘](p-伞花素)氯化钌(II); (S)-RuCl[(p-异丙基甲苯)(DM-BINAP)]Cl; 氯[(R)-(+)-2,2′-双(二-(3,5-二甲苯基)膦基)-1,1′-联萘](p-伞花素)氯化钌(II)

Database IDs

• CAS Number: 944451-24-5; 1345887-44-6
• PubChem SID: 162235103
• PubChem CID: 71310539

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: 7
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

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

Product Information

• Linear Formula: [C62H62ClP2Ru]+Cl-

DETAILS

Sigma Aldrich - 692409

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 - 693103

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