(4-{5-[bis(3,5-dimethylphenyl)phosphanyl]-2H-1,3-benzodioxol-4-yl}-2H-1,3-benzodioxol-5-yl)bis(3,5-dimethylphenyl)phosphane; 1-methyl-4-(propan-2-yl)benzene; dichlororuthenium

• ChemBase ID: 139355
• Molecular Formular: C56H58Cl2O4P2Ru
• Molecular Mass: 1028.980842
• Monoisotopic Mass: 1028.22308796
• SMILES: Cc1ccc(cc1)C(C)C.Cc1cc(cc(c1)P(c1ccc2c(c1c1c(ccc3c1OCO3)P(c1cc(cc(c1)C)C)c1cc(cc(c1)C)C)OCO2)c1cc(cc(c1)C)C)C.Cl[Ru]Cl
• Canonical SMILES: Cc1cc(C)cc(c1)P(c1ccc2c(c1c1c3OCOc3ccc1P(c1cc(C)cc(c1)C)c1cc(C)cc(c1)C)OCO2)c1cc(C)cc(c1)C.Cc1ccc(cc1)C(C)C.Cl[Ru]Cl
• InChI: InChI=1S/C46H44O4P2.C10H14.2ClH.Ru/c1-27-13-28(2)18-35(17-27)51(36-19-29(3)14-30(4)20-36)41-11-9-39-45(49-25-47-39)43(41)44-42(12-10-40-46(44)50-26-48-40)52(37-21-31(5)15-32(6)22-37)38-23-33(7)16-34(8)24-38;1-8(2)10-6-4-9(3)5-7-10;;;/h9-24H,25-26H2,1-8H3;4-8H,1-3H3;2*1H;/q;;;;+2/p-2
• InChIKey: LLNJPFQWQJQPEH-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-{5-[bis(3,5-dimethylphenyl)phosphanyl]-2H-1,3-benzodioxol-4-yl}-2H-1,3-benzodioxol-5-yl)bis(3,5-dimethylphenyl)phosphane; 1-methyl-4-(propan-2-yl)benzene; dichlororuthenium
• IUPAC Traditional name: (4-{5-[bis(3,5-dimethylphenyl)phosphanyl]-2H-1,3-benzodioxol-4-yl}-2H-1,3-benzodioxol-5-yl)bis(3,5-dimethylphenyl)phosphane; cymene; dichlororuthenium
• Synonyms: Chloro[(S)-(-)-5,5′-bis[di(3,5-xylyl)phosphino]-4,4′-bi-1,3-benzodioxole](p-cymene)ruthenium(II) chloride; (S)-RuCl[(p-cymene)(DM-SEGPHOS®)]Cl; Chloro[(R)-(+)-5,5′-bis[di(3,5-xylyl)phosphino]-4,4′-bi-1,3-benzodioxole](p-cymene)ruthenium(II) chloride; (R)-RuCl[(p-cymene)(DM-SEGPHOS®)]Cl; 氯[(S)-(-)-5,5′-双[二(3,5-二甲苯基)膦]-4,4′-二-1,3-苯并二噁茂](p-伞花素)氯化钌(II); (S)-RuCl[(p-异丙基甲苯)(DM-SEGPHOS®)]Cl; 氯[(R)-(+)-5,5′-双[二(3,5-二甲苯基)膦]-4,4′-二-1,3-苯并二噁茂](p-伞花素)氯化钌(II); (R)-RuCl[(p-异丙基甲苯)(DM-SEGPHOS®)]Cl

Database IDs

• CAS Number: 944451-30-3; 944451-31-4
• MDL Number: MFCD09753018
• PubChem SID: 162233603
• PubChem CID: 59052747

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 12.9572
• LogD (pH = 7.4): 12.9572
• Log P: 12.9572
• Molar Refractivity: 214.1874 cm^3
• Polarizability: 84.20119 Å^3
• Polar Surface Area: 36.92 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: [C56H58ClO4P2Ru]+Cl-

DETAILS

Sigma Aldrich - 692417

Packaging
50, 100 mg in glass bottle
Legal Information
Sold in collaboration with Takasago for research purposes only. JP Registration No. 3148136
SEGPHOS is a registered trademark of Takasago Intl. Corp.
Application
Takasago Ligands and Complexes for Asymmetric Reactions

Sigma Aldrich - 692948

Packaging
50, 100 mg in glass bottle
Legal Information
Sold in collaboration with Takasago for research purposes only. JP Registration No. 3148136
SEGPHOS is a registered trademark of Takasago Intl. Corp.
Application
Takasago Ligands and Complexes for Asymmetric Reactions