bis((pentamethylcyclopenta-2,4-dien-1-yl)iron) tetramethyliumolate

• ChemBase ID: 303323
• Molecular Formular: C24H30Fe2O4
• Molecular Mass: 494.1826
• Monoisotopic Mass: 494.08428444
• SMILES: CC1=C(C(C(=C1C)C)(C)[Fe])C.CC1=C(C(C(=C1C)C)(C)[Fe])C.[C+]#[O-].[C+]#[O-].[C+]#[O-].[C+]#[O-]
• Canonical SMILES: CC1=C(C)C(C(=C1C)C)(C)[Fe].CC1=C(C)C(C(=C1C)C)(C)[Fe].[C+]#[O-].[C+]#[O-].[C+]#[O-].[C+]#[O-]
• InChI: InChI=1S/2C10H15.4CO.2Fe/c2*1-6-7(2)9(4)10(5)8(6)3;4*1-2;;/h2*1-5H3
• InChIKey: UXGBSDPRTITVSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis((pentamethylcyclopenta-2,4-dien-1-yl)iron) tetramethyliumolate
• IUPAC Traditional name: bis((pentamethylcyclopenta-2,4-dien-1-yl)iron) tetramethyliumolate
• Synonyms: Dicarbonyl(pentamethylcyclopentadienyl)iron dimer; Pentamethylcyclopentadienyliron dicarbonyl dimer; 五甲基环戊二烯基二羰基铁二聚物

Database IDs

• CAS Number: 35344-11-7
• MDL Number: MFCD00058862

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.9699
• LogD (pH = 7.4): 1.9699
• Log P: 1.9699
• Molar Refractivity: 45.8013 cm^3
• Polarizability: 20.553062 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Crystalline

Safety Information

• European Hazard Symbols: X
• UN Number: UN3466
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22
• Safety Statements: 9-36/37-60
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H331-H302-H312
• GHS Precautionary statements: P261-P280-P302+P352-P321-P405-P501A