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

• ChemBase ID: 140860
• Molecular Formular: C94H96Cl5NO8P4Ru2
• Molecular Mass: 1871.069984
• Monoisotopic Mass: 1869.26160196
• SMILES: 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.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.CNC.Cl.[Cl-].[Cl+]1[Ru-]2[Cl+][Ru-]1[Cl+]2
• Canonical SMILES: [Cl+]1[Ru-]2[Cl+][Ru-]1[Cl+]2.Cc1cc(C)cc(c1)P(c1ccc2c(c1c1c3OCOc3ccc1P(c1cc(C)cc(c1)C)c1cc(C)cc(c1)C)OCO2)c1cc(C)cc(c1)C.Cc1cc(C)cc(c1)P(c1ccc2c(c1c1c3OCOc3ccc1P(c1cc(C)cc(c1)C)c1cc(C)cc(c1)C)OCO2)c1cc(C)cc(c1)C.CNC.Cl.[Cl-]
• InChI: InChI=1S/2C46H44O4P2.C2H7N.2ClH.3Cl.2Ru/c2*1-27-13-28(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;1-3-2;;;;;;;/h2*9-24H,25-26H2,1-8H3;3H,1-2H3;2*1H;;;;;/q;;;;;3*+1;2*-1/p-1
• InChIKey: YOYDPZZYORNKOE-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: bis((4-{5-[bis(3,5-dimethylphenyl)phosphanyl]-2H-1,3-benzodioxol-4-yl}-2H-1,3-benzodioxol-5-yl)bis(3,5-dimethylphenyl)phosphane) bicyclo[1.1.1]diruthenachlorane-2,4,5-tris(ylium)-1,3-diuide dimethylamine chloride hydrochloride
• IUPAC Traditional name: bis((4-{5-[bis(3,5-dimethylphenyl)phosphanyl]-2H-1,3-benzodioxol-4-yl}-2H-1,3-benzodioxol-5-yl)bis(3,5-dimethylphenyl)phosphane) bicyclo[1.1.1]diruthenachlorane-2,4,5-tris(ylium)-1,3-diuide dimethylamine chloride hydrochloride
• Synonyms: Dimethylammonium dichlorotri(μ-chloro)bis[(R)-(+)-5,5′-bis[di(3,5-xylyl)phosphino]-4,4′-bi-1,3-benzodioxole]diruthenate(II); (R)-[(RuCl(DM-SEGPHOS®)2(μ-Cl)3][NH2Me2]; Dimethylammonium dichlorotri(μ-chloro)bis[(S)-(-)-5,5′-bis[di(3,5-xylyl)phosphino]-4,4′-bi-1,3-benzodioxole]diruthenate(II); (S)-[(RuCl(DM-SEGPHOS®))2(μ-Cl)3][NH2Me2]; 二甲铵二氯三(μ-氯)双[(R)-(+)-5,5′-双[二(3,5-二甲苯基)膦]-4,4′-二-1,3-苯并二噁茂]二钌酸盐(II); 二甲铵二氯三(μ-氯)双[(S)-(-)-5,5′-双[二(3,5-二甲苯基)膦]-4,4′-二-1,3-苯并二噁茂]二钌酸盐(II)

Database IDs

• CAS Number: 944451-14-3; 935449-46-0
• MDL Number: MFCD09753038
• PubChem SID: 162235098
• PubChem CID: 71310535

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: 12
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Flammable (F)
• UN Number: 1325
• German water hazard class: 3
• Hazard Class: 4.1
• Packing Group: 3
• Risk Statements: 11
• GHS Pictograms: GHS02
• GHS Signal Word: Warning
• GHS Hazard statements: H228
• GHS Precautionary statements: P210
• Personal Protective Equipment: Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 1325 4.1/PG 3
• Storage Temperature: 2-8°C

Product Information

• Linear Formula: (CH3)2NH2+[C92H88Cl5O8Ru2]-

DETAILS

Sigma Aldrich - 692212

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 - 693170

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