λ2-iron(2+) ion 3-(4,5-dicyano-1H-imidazol-2-yl)cyclopenta-2,4-dien-1-ide cyclopenta-2,4-dien-1-ide

• ChemBase ID: 298508
• Molecular Formular: C15H10FeN4
• Molecular Mass: 302.1117
• Monoisotopic Mass: 302.02548384
• SMILES: [CH-]1C=CC(=C1)c1[nH]c(c(n1)C#N)C#N.C1=C[CH-]C=C1.[Fe+2]
• Canonical SMILES: [CH-]1C=CC=C1.N#Cc1[nH]c(nc1C#N)C1=C[CH-]C=C1.[Fe+2]
• InChI: InChI=1S/C10H5N4.C5H5.Fe/c11-5-8-9(6-12)14-10(13-8)7-3-1-2-4-7;1-2-4-5-3-1;/h1-4H,(H,13,14);1-5H;/q2*-1;+2
• InChIKey: IBANAEUKKAQXRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: λ^2-iron(2+) ion 3-(4,5-dicyano-1H-imidazol-2-yl)cyclopenta-2,4-dien-1-ide cyclopenta-2,4-dien-1-ide
• IUPAC Traditional name: λ^2-iron(2+) ion 3-(4,5-dicyano-1H-imidazol-2-yl)cyclopenta-2,4-dien-1-ide cyclopentadienide
• Synonyms: 4,5-Dicyano-2-ferrocenylimidazole; 4,5-二氰基-2-二茂铁咪唑

Database IDs

• MDL Number: MFCD20265183
• PubChem SID: 180684039
• PubChem CID: 73995644

CALCULATED PROPERTIES

• Acid pKa: 7.494824
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2881825
• LogD (pH = 7.4): 1.0766159
• Log P: 1.9429
• Molar Refractivity: 60.7201 cm^3
• Polarizability: 19.415234 Å^3
• Polar Surface Area: 76.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37-60
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A

Product Information

• Purity: 97%