chlororutheniumylium; bis(methanidylidyneoxidanium); pentaphenylcyclopenta-2,4-dien-1-ide

• ChemBase ID: 140431
• Molecular Formular: C37H25ClO2Ru
• Molecular Mass: 638.1162
• Monoisotopic Mass: 638.05865672
• SMILES: [C-]#[O+].[C-]#[O+].c1ccc(cc1)C1=C([C-](C(=C1c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1.Cl[Ru+]
• Canonical SMILES: c1ccc(cc1)[C-]1C(=C(C(=C1c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1.[C-]#[O+].[C-]#[O+].Cl[Ru+]
• InChI: InChI=1S/C35H25.2CO.ClH.Ru/c1-6-16-26(17-7-1)31-32(27-18-8-2-9-19-27)34(29-22-12-4-13-23-29)35(30-24-14-5-15-25-30)33(31)28-20-10-3-11-21-28;2*1-2;;/h1-25H;;;1H;/q-1;;;;+2/p-1
• InChIKey: LXISPGKMYRYJGQ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: chlororutheniumylium; bis(methanidylidyneoxidanium); pentaphenylcyclopenta-2,4-dien-1-ide
• IUPAC Traditional name: bis(carbon monoxide); chlororutheniumylium; pentaphenylcyclopenta-2,4-dien-1-ide
• Synonyms: Dicarbonylchloro[(1,2,3,4,5,-η)-1,2,3,4,5-pentaphenylcyclo-2,4-pentadien-1-yl)]ruthenium; Chlorodicarbonyl(1,2,3,4,5-pentaphenylcyclopentadienyl)ruthenium(II); 二羰基氯[(1,2,3,4,5,-η)-1,2,3,4,5-五苯基环-2,4-戊二烯-1-基)]钌; 氯二羰基(1,2,3,4,5-五苯基环戊二烯基)钌(II)

Database IDs

• CAS Number: 677736-23-1
• MDL Number: MFCD09265041
• PubChem SID: 162234675; 24885021
• PubChem CID: 71310416

CALCULATED PROPERTIES

• Acid pKa: 9.584609
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 8.983381
• LogD (pH = 7.4): 8.980594
• Log P: 10.4093
• Molar Refractivity: 147.396 cm^3
• Polarizability: 64.53731 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 152-167 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Empirical Formula (Hill Notation): C37H25ClO2Ru

DETAILS

Sigma Aldrich - 686441

Packaging
1 g in glass bottle
250 mg in glass bottle
Legal Information
Product of Kanata Chemical Technologies, Inc.
Application
Reactant for:
• Synthesis of cyclopentadienyl ruthenium dicarbonyl catalyst1
• Ligand exchange2
• Formation of cyclopentadienyl ruthenium alkoxycarbonylcomplexes with coordinated C:C bonds3Catalyst for:
• (S)-Selective dynamic kinetic resolution of secondary alcohols4
• Stereoselective synthesis of neonicorinoide pesticide derivatives5
• Divergent asymmetric synthesis of 3,5-disubstituted piperidines6
Citation
Metal catalyst used in conjunction with enzymes for enantioselective transformations via dynamic kinetic resolution7

Sigma Aldrich - 669156

Packaging
100 mg in glass bottle
Application
Reactant for:
• Synthesis of cyclopentadienyl ruthenium dicarbonyl catalyst1
• Ligand exchange2
• Formation of cyclopentadienyl ruthenium alkoxycarbonylcomplexes with coordinated C:C bonds3Catalyst for:
• (S)-Selective dynamic kinetic resolution of secondary alcohols4
• Stereoselective synthesis of neonicorinoide pesticide derivatives5
• Divergent asymmetric synthesis of 3,5-disubstituted piperidines6