1-methyl-4-(propan-2-yl)benzene [17-(diphenylphosphanyl)-8,12-dioxatricyclo[11.4.0.02,7]heptadeca-1(13),2(7),3,5,14,16-hexaen-3-yl]diphenylphosphane chlororutheniumylium chloride

• ChemBase ID: 140635
• Molecular Formular: C49H46Cl2O2P2Ru
• Molecular Mass: 900.811862
• Monoisotopic Mass: 900.13935833
• SMILES: Cc1ccc(cc1)C(C)C.c1ccc(cc1)P(c1ccccc1)c1cccc2c1c1c(cccc1P(c1ccccc1)c1ccccc1)OCCCO2.[Cl-].Cl[Ru+]
• Canonical SMILES: C1COc2cccc(c2c2c(OC1)cccc2P(c1ccccc1)c1ccccc1)P(c1ccccc1)c1ccccc1.Cc1ccc(cc1)C(C)C.[Ru+]Cl.[Cl-]
• InChI: InChI=1S/C39H32O2P2.C10H14.2ClH.Ru/c1-5-16-30(17-6-1)42(31-18-7-2-8-19-31)36-26-13-24-34-38(36)39-35(41-29-15-28-40-34)25-14-27-37(39)43(32-20-9-3-10-21-32)33-22-11-4-12-23-33;1-8(2)10-6-4-9(3)5-7-10;;;/h1-14,16-27H,15,28-29H2;4-8H,1-3H3;2*1H;/q;;;;+2/p-2
• InChIKey: BOERIKXMDOKSHH-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-(propan-2-yl)benzene [17-(diphenylphosphanyl)-8,12-dioxatricyclo[11.4.0.0^2,^7]heptadeca-1(13),2(7),3,5,14,16-hexaen-3-yl]diphenylphosphane chlororutheniumylium chloride
• IUPAC Traditional name: [17-(diphenylphosphanyl)-8,12-dioxatricyclo[11.4.0.0^2,^7]heptadeca-1(13),2(7),3,5,14,16-hexaen-3-yl]diphenylphosphane chlororutheniumylium cymene chloride
• Synonyms: [Chloro(R)-C3-TunePhos)(p-cymene)ruthenium(II)] chloride; (R)-C3-TunePhos-ruthenium complex; [氯(R)-C3-TunePhos)(p-异丙基甲苯基)钌(II)]氯化物; (R)-C3-TunePhos-钌络合物

Database IDs

• CAS Number: 905709-79-7
• MDL Number: MFCD07782001
• PubChem SID: 24884439; 162234876
• PubChem CID: 71310483

CALCULATED PROPERTIES

• Lipinski's Rule of Five: false
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 9.2199
• LogD (pH = 7.4): 9.2199
• Log P: 9.2199
• Molar Refractivity: 178.1468 cm^3
• Polarizability: 71.39727 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 7

PROPERTIES

Physical Property

• Melting Point: >300 °C

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Empirical Formula (Hill Notation): C49H46Cl2O2P2Ru

DETAILS

Sigma Aldrich - 659711

Application
Provides comparable or superior enantioselectivities and catalytic abilities to BINAP in Ru-catalyzed asymmetric hydrogenations of β-keto esters,1 cyclic β-(acylamino)acrylates2 and α-phthalimide ketones.3
Chiral Quest Phosphine Ligands for Asymmetric Hydrogenation
Packaging
100, 500 mg in glass bottle