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

• ChemBase ID: 140889
• Molecular Formular: C90H72Cl5NP4Ru2
• Molecular Mass: 1670.841424
• Monoisotopic Mass: 1669.11448423
• SMILES: CNC.c1ccc(cc1)P(c1ccccc1)c1ccc2ccccc2c1c1c2ccccc2ccc1P(c1ccccc1)c1ccccc1.c1ccc(cc1)P(c1ccccc1)c1ccc2ccccc2c1c1c2ccccc2ccc1P(c1ccccc1)c1ccccc1.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(c1c1c(ccc3c1cccc3)P(c1ccccc1)c1ccccc1)cccc2)c1ccccc1.c1ccc(cc1)P(c1ccc2c(c1c1c(ccc3c1cccc3)P(c1ccccc1)c1ccccc1)cccc2)c1ccccc1.CNC.Cl.[Cl-]
• InChI: InChI=1S/2C44H32P2.C2H7N.2ClH.3Cl.2Ru/c2*1-5-19-35(20-6-1)45(36-21-7-2-8-22-36)41-31-29-33-17-13-15-27-39(33)43(41)44-40-28-16-14-18-34(40)30-32-42(44)46(37-23-9-3-10-24-37)38-25-11-4-12-26-38;1-3-2;;;;;;;/h2*1-32H;3H,1-2H3;2*1H;;;;;/q;;;;;3*+1;2*-1/p-1
• InChIKey: FRRCROPKBKLCMQ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: bicyclo[1.1.1]diruthenachlorane-2,4,5-tris(ylium)-1,3-diuide dimethylamine bis({1-[2-(diphenylphosphanyl)naphthalen-1-yl]naphthalen-2-yl}diphenylphosphane) chloride hydrochloride
• IUPAC Traditional name: bicyclo[1.1.1]diruthenachlorane-2,4,5-tris(ylium)-1,3-diuide bis(binap) dimethylamine chloride hydrochloride
• Synonyms: Dimethylammonium dichlorotri(μ-chloro)bis[(S)-(-)-2,2′-bis(diphenylphosphino)-1,1′-binaphthyl]diruthenate(II); (S)-[(RuCl(BINAP))2(μ-Cl)3][NH2Me2]; Dimethylammonium dichlorotri(μ-chloro)bis[(R)-(+)-2,2′-bis(diphenylphosphino)-1,1′-binaphthyl]diruthenate(II); (R)-[(RuCl(BINAP))2(μ-Cl)3[NH2Me2]; 二甲基铵二氯三(μ-氯)二[(S)-(-)-2,2′-二(二苯基膦基)-1,1′-联萘基]二钌酸盐(II); 二甲铵二氯三(μ-氯)二[(R)-(+)-2,2′-二(二苯基膦基)-1,1′-联萘基]二钌酸盐(II)

Database IDs

• CAS Number: 199541-17-8; 199684-47-4
• MDL Number: MFCD09753033
• PubChem SID: 162235127
• PubChem CID: 71310543

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 11.8554
• LogD (pH = 7.4): 11.8554
• Log P: 11.8554
• Molar Refractivity: 195.2244 cm^3
• Polarizability: 80.66715 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+[C88H64Cl5P4Ru2]-

DETAILS

Sigma Aldrich - 693138

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 - 692433

Packaging
100, 500 mg in glass bottle
Legal Information
Sold in collaboration with Takasago for reseach purposes only. JP Application No. 19960232650
Application
Takasago Ligands and Complexes for Asymmetric Reactions