bis((cyclopenta-2,4-dien-1-ylironylidene)methanone); bis(methanidylidyneoxidanium)

• ChemBase ID: 126811
• Molecular Formular: C14H10Fe2O4
• Molecular Mass: 353.9168
• Monoisotopic Mass: 353.9277838
• SMILES: [C-]#[O+].[C-]#[O+].C1=CC(C=C1)[Fe+][C-]=O.C1=CC(C=C1)[Fe+][C-]=O
• Canonical SMILES: O=[C-][Fe+]C1C=CC=C1.O=[C-][Fe+]C1C=CC=C1.[O+]#[C-].[O+]#[C-]
• InChI: InChI=1S/2C5H5.4CO.2Fe/c2*1-2-4-5-3-1;4*1-2;;/h2*1-5H;;;;;;/q;;;;2*-1;2*+1
• InChIKey: XJSJEKXJJGHIGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis((cyclopenta-2,4-dien-1-ylironylidene)methanone); bis(methanidylidyneoxidanium)
• IUPAC Traditional name: bis((cyclopenta-2,4-dien-1-ylironylidene)methanone); bis(carbon monoxide)
• Synonyms: Bis(cyclopentadienyl)tetracarbonyl-diiron; Di(cyclopentadienyl)tetracarbonyl-diiron; Bis(dicarbonylcyclopentadienyliron); Cyclopentadienyliron dicarbonyl dimer

Database IDs

• CAS Number: 12154-95-9
• PubChem SID: 162221138
• PubChem CID: 44630214
• Chemspider ID: 24589716
• Wikipedia Title: Cyclopentadienyliron_dicarbonyl_dimer

CALCULATED PROPERTIES

• Acid pKa: 6.6638436
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.927524
• LogD (pH = 7.4): 0.14919043
• Log P: 0.9563
• Molar Refractivity: 28.9274 cm^3
• Polarizability: 13.280111 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: benzene, THF, chlorocarbons; insoluble in water
• Apperance: Dark purple crystals
• Melting Point: 194 °C
• Boiling Point: decomposition
• Density: 1.77 g/cm^3, solid

Safety Information

• Risk Statements: 20/22
• Safety Statements: 36/37
• Main Hazard: CO source