1-methyl-4-(propan-2-yl)benzene chlororutheniumylium {1-[2-(diphenylphosphanyl)-5,6,7,8-tetrahydronaphthalen-1-yl]-5,6,7,8-tetrahydronaphthalen-2-yl}diphenylphosphane chloride

• ChemBase ID: 141007
• Molecular Formular: C54H54Cl2P2Ru
• Molecular Mass: 936.930082
• Monoisotopic Mass: 936.21212935
• SMILES: Cc1ccc(cc1)C(C)C.c1ccc(cc1)P(c1ccccc1)c1ccc2c(c1c1c(ccc3c1CCCC3)P(c1ccccc1)c1ccccc1)CCCC2.[Cl-].Cl[Ru+]
• Canonical SMILES: c1ccc(cc1)P(c1ccc2c(c1c1c3CCCCc3ccc1P(c1ccccc1)c1ccccc1)CCCC2)c1ccccc1.Cc1ccc(cc1)C(C)C.Cl[Ru+].[Cl-]
• InChI: InChI=1S/C44H40P2.C10H14.2ClH.Ru/c1-5-19-35(20-6-1)45(36-21-7-2-8-22-36)41-31-29-33-17-13-15-27-39(33)43(41)44-40-28-16-14-18-34(40)30-32-42(44)46(37-23-9-3-10-24-37)38-25-11-4-12-26-38;1-8(2)10-6-4-9(3)5-7-10;;;/h1-12,19-26,29-32H,13-18,27-28H2;4-8H,1-3H3;2*1H;/q;;;;+2/p-2
• InChIKey: RDVYAXZMACLMGN-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-(propan-2-yl)benzene chlororutheniumylium {1-[2-(diphenylphosphanyl)-5,6,7,8-tetrahydronaphthalen-1-yl]-5,6,7,8-tetrahydronaphthalen-2-yl}diphenylphosphane chloride
• IUPAC Traditional name: chlororutheniumylium cymene {1-[2-(diphenylphosphanyl)-5,6,7,8-tetrahydronaphthalen-1-yl]-5,6,7,8-tetrahydronaphthalen-2-yl}diphenylphosphane chloride
• Synonyms: Chloro[(S)-(-)-2,2′-bis(diphenylphosphino)-5,5′,6,6′,7,7′,8,8′-octahydro-1,1′-binaphthyl](p-cymene)ruthenium(II) chloride; (S)-RuCl[(p-cymene)(H8-BINAP)]Cl; Chloro[(R)-(+)-2,2′-bis(diphenylphosphino)-5,5′,6,6′,7,7′,8,8′-octahydro-1,1′-binaphthyl](p-cymene)ruthenium(II) chloride; (R)-RuCl[p-cymene)(H8-BINAP)]Cl; 氯[(S)-(-)-2,2′-双(二苯基膦)-5,5′,6,6′,7,7′,8,8′-八氢--1,1′-联萘](p-伞花素)氯化钌(II); 氯[(R)-(+)-2,2′-双(二苯基膦)-5,5′,6,6′,7,7′,8,8′-八氢-1,1′-联萘](p-伞花素)氯化钌(II)

Database IDs

• CAS Number: 944451-27-8; 944451-26-7
• PubChem SID: 162235243
• PubChem CID: 71310550

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 12.297
• LogD (pH = 7.4): 12.297
• Log P: 12.297
• Molar Refractivity: 197.2884 cm^3
• Polarizability: 78.32092 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: [C54H54ClP2Ru]+Cl-

DETAILS

Sigma Aldrich - 692514

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 - 693111

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