λ2-iron(2+) ion 3-(6-methyl-1H-1,3-benzodiazol-2-yl)cyclopenta-2,4-dien-1-ide cyclopenta-2,4-dien-1-ide

• ChemBase ID: 298868
• Molecular Formular: C18H16FeN2
• Molecular Mass: 316.17804
• Monoisotopic Mass: 316.06628602
• SMILES: c12[nH]c(nc1ccc(c2)C)C1=C[CH-]C=C1.C1=C[CH-]C=C1.[Fe+2]
• Canonical SMILES: [CH-]1C=CC=C1.Cc1ccc2c(c1)[nH]c(n2)C1=C[CH-]C=C1.[Fe+2]
• InChI: InChI=1S/C13H11N2.C5H5.Fe/c1-9-6-7-11-12(8-9)15-13(14-11)10-4-2-3-5-10;1-2-4-5-3-1;/h2-8H,1H3,(H,14,15);1-5H;/q2*-1;+2
• InChIKey: AMRNRZAUDRFJNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: λ^2-iron(2+) ion 3-(6-methyl-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-(5-methyl-3H-1,3-benzodiazol-2-yl)cyclopenta-2,4-dien-1-ide cyclopentadienide
• Synonyms: 2-Ferrocenyl-6-methylbenzimidazole; 2-二茂铁基-6-甲基苯并咪唑

Database IDs

• MDL Number: MFCD20265332
• PubChem SID: 180684399
• PubChem CID: 73995949

CALCULATED PROPERTIES

• Acid pKa: 11.643128
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.9839063
• LogD (pH = 7.4): 3.1886709
• Log P: 4.1105
• Molar Refractivity: 70.7683 cm^3
• Polarizability: 25.170631 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

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%