λ2-iron(2+) ion 3-(1H-1,3-benzodiazol-2-yl)cyclopenta-2,4-dien-1-ide cyclopenta-2,4-dien-1-ide

• ChemBase ID: 298496
• Molecular Formular: C17H14FeN2
• Molecular Mass: 302.15146
• Monoisotopic Mass: 302.05063596
• SMILES: c1cccc2c1nc([nH]2)C1=C[CH-]C=C1.C1=C[CH-]C=C1.[Fe+2]
• Canonical SMILES: [CH-]1C=CC=C1.[CH-]1C=CC(=C1)c1nc2c([nH]1)cccc2.[Fe+2]
• InChI: InChI=1S/C12H9N2.C5H5.Fe/c1-2-6-9(5-1)12-13-10-7-3-4-8-11(10)14-12;1-2-4-5-3-1;/h1-8H,(H,13,14);1-5H;/q2*-1;+2
• InChIKey: IMZIQFWGRKKLMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: λ^2-iron(2+) ion 3-(1H-1,3-benzodiazol-2-yl)cyclopenta-2,4-dien-1-ide cyclopenta-2,4-dien-1-ide
• IUPAC Traditional name: λ^2-iron(2+) ion 3-(1H-1,3-benzodiazol-2-yl)cyclopenta-2,4-dien-1-ide cyclopentadienide
• Synonyms: 2-Ferrocenylbenzimidazole; 2-二茂铁苯并咪唑

Database IDs

• MDL Number: MFCD20265177
• PubChem SID: 180684027
• PubChem CID: 73995632

CALCULATED PROPERTIES

• H Donor: 1
• LogD (pH = 5.5): 2.5384092
• LogD (pH = 7.4): 2.6765563
• Log P: 3.6433
• Molar Refractivity: 65.7271 cm^3
• Polarizability: 23.41285 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 11.437079
• H Acceptors: 1

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 97%