bis(1H-inden-1-yl)iron

• ChemBase ID: 108245
• Molecular Formular: C18H14Fe
• Molecular Mass: 286.14876
• Monoisotopic Mass: 286.04448795
• SMILES: [Fe](C1C=Cc2ccccc12)C1C=Cc2ccccc12
• Canonical SMILES: c1ccc2c(c1)C(C=C2)[Fe]C1C=Cc2c1cccc2
• InChI: InChI=1S/2C9H7.Fe/c2*1-2-5-9-7-3-6-8(9)4-1;/h2*1-7H
• InChIKey: GALRLURATBTHJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(1H-inden-1-yl)iron
• IUPAC Traditional name: bis(1H-inden-1-yl)iron
• Synonyms: BIS-INDENYL IRON

Database IDs

• CAS Number: 1272-49-7
• PubChem SID: 162094023
• PubChem CID: 22218078

CALCULATED PROPERTIES

• Acid pKa: 17.36497
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.1714
• LogD (pH = 7.4): 5.1714
• Log P: 5.1714
• Molar Refractivity: 77.607 cm^3
• Polarizability: 32.173756 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05206663

MP Biomedicals Rare Chemical collection