bicyclo[1.1.1]diruthenachlorane-2,4,5-tris(ylium)-1,3-diuide dimethylamine bis({4-[5-(diphenylphosphanyl)-2H-1,3-benzodioxol-4-yl]-2H-1,3-benzodioxol-5-yl}diphenylphosphane) chloride hydrochloride

• ChemBase ID: 141015
• Molecular Formular: C78H64Cl5NO8P4Ru2
• Molecular Mass: 1646.644704
• Monoisotopic Mass: 1645.01120093
• SMILES: CNC.c1ccc(cc1)P(c1ccccc1)c1ccc2c(c1c1c(ccc3c1OCO3)P(c1ccccc1)c1ccccc1)OCO2.c1ccc(cc1)P(c1ccccc1)c1ccc2c(c1c1c(ccc3c1OCO3)P(c1ccccc1)c1ccccc1)OCO2.Cl.[Cl-].[Cl+]1[Ru-]2[Cl+][Ru-]1[Cl+]2
• Canonical SMILES: [Cl+]1[Ru-]2[Cl+][Ru-]1[Cl+]2.c1ccc(cc1)P(c1ccc2c(c1c1c3OCOc3ccc1P(c1ccccc1)c1ccccc1)OCO2)c1ccccc1.c1ccc(cc1)P(c1ccc2c(c1c1c3OCOc3ccc1P(c1ccccc1)c1ccccc1)OCO2)c1ccccc1.CNC.Cl.[Cl-]
• InChI: InChI=1S/2C38H28O4P2.C2H7N.2ClH.3Cl.2Ru/c2*1-5-13-27(14-6-1)43(28-15-7-2-8-16-28)33-23-21-31-37(41-25-39-31)35(33)36-34(24-22-32-38(36)42-26-40-32)44(29-17-9-3-10-18-29)30-19-11-4-12-20-30;1-3-2;;;;;;;/h2*1-24H,25-26H2;3H,1-2H3;2*1H;;;;;/q;;;;;3*+1;2*-1/p-1
• InChIKey: RENFEASRVBXAEN-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: bicyclo[1.1.1]diruthenachlorane-2,4,5-tris(ylium)-1,3-diuide dimethylamine bis({4-[5-(diphenylphosphanyl)-2H-1,3-benzodioxol-4-yl]-2H-1,3-benzodioxol-5-yl}diphenylphosphane) chloride hydrochloride
• IUPAC Traditional name: bicyclo[1.1.1]diruthenachlorane-2,4,5-tris(ylium)-1,3-diuide dimethylamine bis({4-[5-(diphenylphosphanyl)-2H-1,3-benzodioxol-4-yl]-2H-1,3-benzodioxol-5-yl}diphenylphosphane) chloride hydrochloride
• Synonyms: Dimethylammonium dichlorotri(μ-chloro)bis[(R)-(+)-5,5′-bis(diphenylphosphino)-4,4′-bi-1,3-benzodioxole]diruthenate(II); (R)-[(RuCl(SEGPHOS®))2(μ-Cl)3][NH2Me2]; (S)-[(RuCl(SEGPHOS®))2(μ-Cl)3][NH2Me2]; Dimethylammonium dichlorotri(μ-chloro)bis[(S)-(-)-5,5′-bis(diphenylphosphino)-4,4′-bi-1,3-benzodioxole]diruthenate(II); 二甲基铵二氯三(μ-氯)二[(R)-(+)-5,5′-二(二苯基膦基)-4,4′-联-1,3-苯并二噁唑]二钌酸盐(II); (R)-[(RuCl(SEGPHOS®)2(μ-Cl)3[NH2Me2]; 二甲基铵二氯三(μ-氯)双[(S)-(+)-5,5′-双(二苯基膦基)-4,4′-联-1,3-苯并二噁唑]二钌酸盐(II)

Database IDs

• CAS Number: 346457-41-8; 488809-34-3
• MDL Number: MFCD09753037
• PubChem SID: 162235251
• PubChem CID: 71310555

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 9.2196
• LogD (pH = 7.4): 9.2196
• Log P: 9.2196
• Molar Refractivity: 173.8578 cm^3
• Polarizability: 70.072 Å^3
• Polar Surface Area: 36.92 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Temperature: 2-8°C

Product Information

• Linear Formula: (CH3)2NH2+[C76H56Cl5O8P4Ru2]-

DETAILS

Sigma Aldrich - 693162

Packaging
50, 100 mg in glass bottle
Legal Information
Sold in collaboration with Takasago for research purposes only. JP Registration No. 3148136, 3549390
SEGPHOS is a registered trademark of Takasago Intl. Corp.
Application
Takasago Ligands and Complexes for Asymmetric Reactions

Sigma Aldrich - 692204

Packaging
50, 100 mg in glass bottle
Legal Information
Sold in collaboration with Takasago for research purposes only. JP Registration No. 3148136, 3549390
SEGPHOS is a registered trademark of Takasago Intl. Corp.
Application
Takasago Ligands and Complexes for Asymmetric Reactions