pentaoxidanium heptakis(methanidylidyneoxidanium) triruthenium pentamethanide

• ChemBase ID: 78463
• Molecular Formular: C12H30O12Ru3
• Molecular Mass: 669.5694
• Monoisotopic Mass: 671.8867734
• SMILES: [O+]#[C-].[O+]#[C-].[O+]#[C-].[O+]#[C-].[O+]#[C-].[O+]#[C-].[O+]#[C-].[OH3+].[CH3-].[OH3+].[CH3-].[OH3+].[CH3-].[OH3+].[CH3-].[OH3+].[CH3-].[Ru].[Ru].[Ru]
• Canonical SMILES: [O+]#[C-].[O+]#[C-].[O+]#[C-].[O+]#[C-].[O+]#[C-].[O+]#[C-].[O+]#[C-].[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].[OH3+].[OH3+].[OH3+].[OH3+].[OH3+].[Ru].[Ru]
• InChI: InChI=1S/7CO.5CH3.5H2O.3Ru/c7*1-2;;;;;;;;;;;;;/h;;;;;;;5*1H3;5*1H2;;;/q;;;;;;;5*-1;;;;;;;;/p+5
• InChIKey: GSHJFVJHRVYODS-UHFFFAOYSA-S

NAMES AND DATABASE IDS

Names

• IUPAC name: pentaoxidanium heptakis(methanidylidyneoxidanium) triruthenium pentamethanide
• IUPAC Traditional name: pentaoxonium heptakis(carbon monoxide) triruthenium pentamethanide
• Synonyms: Triruthenium dodecacarbonyl; Ruthenium carbonyl 99%

Database IDs

• CAS Number: 15243-33-1
• MDL Number: MFCD00011209
• PubChem SID: 162043230
• PubChem CID: 44118687

CALCULATED PROPERTIES

• Acid pKa: 11.316423
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -3.9616644
• LogD (pH = 7.4): -3.9615731
• Log P: -3.9616656
• Molar Refractivity: 26.2298 cm^3
• Polarizability: 2.2798557 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 150(dec.)°C

Safety Information

• Storage Warning: Flammable/Harmful