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

• ChemBase ID: 141055
• Molecular Formular: C84H114Cl2O8P2Ru
• Molecular Mass: 1485.722682
• Monoisotopic Mass: 1484.64094823
• SMILES: Cc1ccc(cc1)C(C)C.CC(C)(C)c1cc(cc(c1OC)C(C)(C)C)P(c1ccc2c(c1c1c(ccc3c1OCO3)P(c1cc(c(c(c1)C(C)(C)C)OC)C(C)(C)C)c1cc(c(c(c1)C(C)(C)C)OC)C(C)(C)C)OCO2)c1cc(c(c(c1)C(C)(C)C)OC)C(C)(C)C.Cl[Ru]Cl
• Canonical SMILES: Cc1ccc(cc1)C(C)C.COc1c(cc(cc1C(C)(C)C)P(c1ccc2c(c1c1c3OCOc3ccc1P(c1cc(c(c(c1)C(C)(C)C)OC)C(C)(C)C)c1cc(c(c(c1)C(C)(C)C)OC)C(C)(C)C)OCO2)c1cc(c(c(c1)C(C)(C)C)OC)C(C)(C)C)C(C)(C)C.Cl[Ru]Cl
• InChI: InChI=1S/C74H100O8P2.C10H14.2ClH.Ru/c1-67(2,3)47-33-43(34-48(61(47)75-25)68(4,5)6)83(44-35-49(69(7,8)9)62(76-26)50(36-44)70(10,11)12)57-31-29-55-65(81-41-79-55)59(57)60-58(32-30-56-66(60)82-42-80-56)84(45-37-51(71(13,14)15)63(77-27)52(38-45)72(16,17)18)46-39-53(73(19,20)21)64(78-28)54(40-46)74(22,23)24;1-8(2)10-6-4-9(3)5-7-10;;;/h29-40H,41-42H2,1-28H3;4-8H,1-3H3;2*1H;/q;;;;+2/p-2
• InChIKey: MYYXUILRYSITRR-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-{5-[bis(3,5-di-tert-butyl-4-methoxyphenyl)phosphanyl]-2H-1,3-benzodioxol-4-yl}-2H-1,3-benzodioxol-5-yl)bis(3,5-di-tert-butyl-4-methoxyphenyl)phosphane; 1-methyl-4-(propan-2-yl)benzene; dichlororuthenium
• IUPAC Traditional name: (4-{5-[bis(3,5-di-tert-butyl-4-methoxyphenyl)phosphanyl]-2H-1,3-benzodioxol-4-yl}-2H-1,3-benzodioxol-5-yl)bis(3,5-di-tert-butyl-4-methoxyphenyl)phosphane; cymene; dichlororuthenium
• Synonyms: Chloro[(R)-(-)5,5′-bis[bis(3,5-di-tert-butyl-4-methoxyphenyl)phosphino]-4,4′-bi-1,3-benzodioxole](p-cymene)ruthenium(II) chloride; (R)-RuCl[(p-cymene)(DTBM-SEGPHOS®)]Cl; Chloro[(S)-(+)-5,5′-bis[di(3,5-di-tert-butyl-4-methoxyphenyl)phosphino]-4,4′-bi-1,3-benzodioxole](p-cymene)ruthenium(II) chloride; (S)-RuCl[(p-cymene)(DTBM-SEGPHOS®)]Cl; 氯[(R)-(-)5,5′-双[双(3,5-二-叔丁基-4-甲氧基苯基)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)(DTBM-SEGPHOS®)]Cl; 氯[(S)-(+)-5,5′-双[二(3,5-二-叔丁基-4-甲氧基苯基)膦]-4,4′-二-1,3-苯并二噁茂](p-伞花素)氯化钌(II)

Database IDs

• CAS Number: 944451-32-5; 944451-33-6
• MDL Number: MFCD09753019
• PubChem SID: 162235290
• PubChem CID: 71310560

CALCULATED PROPERTIES

• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): 21.2264
• LogD (pH = 7.4): 21.2264
• Log P: 21.2264
• Molar Refractivity: 349.0378 cm^3
• Polarizability: 138.4536 Å^3
• Polar Surface Area: 73.84 Å^2
• Rotatable Bonds: 19
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

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

Product Information

• Linear Formula: [C84H114ClO8P2Ru]+Cl-

DETAILS

Sigma Aldrich - 693073

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 - 692425

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