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677736-23-1 molecular structure
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chlororutheniumylium; bis(methanidylidyneoxidanium); pentaphenylcyclopenta-2,4-dien-1-ide

ChemBase ID: 140431
Molecular Formular: C37H25ClO2Ru
Molecular Mass: 638.1162
Monoisotopic Mass: 638.05865672
SMILES and InChIs

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

Cite this record

CBID:140431 http://www.chembase.cn/molecule-140431.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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)
CAS Number
677736-23-1
MDL Number
MFCD09265041
PubChem SID
162234675
24885021
PubChem CID
71310416

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 71310416 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.584609  H Acceptors
H Donor LogD (pH = 5.5) 8.983381 
LogD (pH = 7.4) 8.980594  Log P 10.4093 
Molar Refractivity 147.396 cm3 Polarizability 64.53731 Å3
Polar Surface Area 0.0 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
152-167 °C expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Empirical Formula (Hill Notation)
C37H25ClO2Ru expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 686441 external link
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 external link
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

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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