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

• ChemBase ID: 141014
• Molecular Formular: C98H88Cl5NP4Ru2
• Molecular Mass: 1783.054064
• Monoisotopic Mass: 1781.23968474
• SMILES: Cc1ccc(cc1)P(c1ccc(cc1)C)c1ccc2ccccc2c1c1c2ccccc2ccc1P(c1ccc(cc1)C)c1ccc(cc1)C.Cc1ccc(cc1)P(c1ccc(cc1)C)c1ccc2ccccc2c1c1c2ccccc2ccc1P(c1ccc(cc1)C)c1ccc(cc1)C.CNC.Cl.[Cl-].[Cl+]1[Ru-]2[Cl+][Ru-]1[Cl+]2
• Canonical SMILES: [Cl+]1[Ru-]2[Cl+][Ru-]1[Cl+]2.Cc1ccc(cc1)P(c1ccc2c(c1c1c(ccc3c1cccc3)P(c1ccc(cc1)C)c1ccc(cc1)C)cccc2)c1ccc(cc1)C.Cc1ccc(cc1)P(c1ccc2c(c1c1c(ccc3c1cccc3)P(c1ccc(cc1)C)c1ccc(cc1)C)cccc2)c1ccc(cc1)C.CNC.Cl.[Cl-]
• InChI: InChI=1S/2C48H40P2.C2H7N.2ClH.3Cl.2Ru/c2*1-33-13-23-39(24-14-33)49(40-25-15-34(2)16-26-40)45-31-21-37-9-5-7-11-43(37)47(45)48-44-12-8-6-10-38(44)22-32-46(48)50(41-27-17-35(3)18-28-41)42-29-19-36(4)20-30-42;1-3-2;;;;;;;/h2*5-32H,1-4H3;3H,1-2H3;2*1H;;;;;/q;;;;;3*+1;2*-1/p-1
• InChIKey: QGBBTZBFEYSGDQ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: bis((1-{2-[bis(4-methylphenyl)phosphanyl]naphthalen-1-yl}naphthalen-2-yl)bis(4-methylphenyl)phosphane) bicyclo[1.1.1]diruthenachlorane-2,4,5-tris(ylium)-1,3-diuide dimethylamine chloride hydrochloride
• IUPAC Traditional name: bis((1-{2-[bis(4-methylphenyl)phosphanyl]naphthalen-1-yl}naphthalen-2-yl)bis(4-methylphenyl)phosphane) bicyclo[1.1.1]diruthenachlorane-2,4,5-tris(ylium)-1,3-diuide dimethylamine chloride hydrochloride
• Synonyms: Dimethylammonium dichlorotri(μ-chloro)bis[(R)-(+)-2,2′-bis(di-p-tolylphosphino)-1,1′-binaphthyl]diruthenate(II); (R)-[(RuCl(T-BINAP))2(μ-Cl)3[NH2Me2]; Dimethylammonium dichlorotri(μ-chloro)bis[(S)-(-)-2,2′-bis(di-p-tolylphosphino)-1,1′-binaphthyl]diruthenate(II); (S)-[(RuCl(T-BINAP))2(μ-Cl)3[NH2Me2]; 二甲铵二氯三(μ-氯)双[(R)-(+)-2,2′-双(二-对甲苯基膦)-1,1′-联萘基]二钌酸盐(II); 二甲铵二氯三(μ-氯)双[(S)-(-)-2,2′-双(二-对甲苯基膦)-1,1′-联萘基]二钌酸盐(II); (S)-[(RuCl (T-BINAP))2(μ-Cl)3[NH2Me2]

Database IDs

• CAS Number: 309735-86-2; 749935-02-2
• MDL Number: MFCD09753034
• PubChem SID: 162235250
• PubChem CID: 71310554

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 13.7242
• LogD (pH = 7.4): 13.7242
• Log P: 13.7242
• Molar Refractivity: 215.3892 cm^3
• Polarizability: 87.70807 Å^3
• Polar Surface Area: 0.0 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+[C96H80Cl5P4Ru2]-

DETAILS

Sigma Aldrich - 692441

Packaging
100, 500 mg in glass bottle
Legal Information
Sold in collaboration with Takasago for research purposes only.
Application
Takasago Ligands and Complexes for Asymmetric Reactions

Sigma Aldrich - 693146

Packaging
100, 500 mg in glass bottle
Legal Information
Sold in collaboration with Takasago for research purposes only.
Application
Takasago Ligands and Complexes for Asymmetric Reactions