(6Z)-6-({[2-({[(1Z)-6-oxocyclohexa-2,4-dien-1-ylidene]methyl}amino)phenyl]amino}methylidene)cyclohexa-2,4-dien-1-one iron

• ChemBase ID: 4355
• Molecular Formular: C20H16FeN2O2
• Molecular Mass: 372.19824
• Monoisotopic Mass: 372.05611526
• SMILES: [Fe].O=C1C=CC=C/C/1=C/Nc1ccccc1N/C=C\1/C=CC=CC1=O
• Canonical SMILES: O=C1C=CC=C/C/1=C/Nc1ccccc1N/C=C\1/C=CC=CC1=O.[Fe]
• InChI: InChI=1S/C20H16N2O2.Fe/c23-19-11-5-1-7-15(19)13-21-17-9-3-4-10-18(17)22-14-16-8-2-6-12-20(16)24;/h1-14,21-22H;/b15-13-,16-14-
• InChIKey: HKJALOIWYZKLPV-MWEBDPMNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6Z)-6-({[2-({[(1Z)-6-oxocyclohexa-2,4-dien-1-ylidene]methyl}amino)phenyl]amino}methylidene)cyclohexa-2,4-dien-1-one iron
• IUPAC Traditional name: (6Z)-6-({[2-({[(1Z)-6-oxocyclohexa-2,4-dien-1-ylidene]methyl}amino)phenyl]amino}methylidene)cyclohexa-2,4-dien-1-one iron
• Synonyms: Salophen iron chelate

Database IDs

• PubChem SID: 46505709; 160967787
• PubChem CID: 23644158

CALCULATED PROPERTIES

• Acid pKa: 16.844461
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.86534
• LogD (pH = 7.4): 2.8653405
• Log P: 2.8653405
• Molar Refractivity: 103.5488 cm^3
• Polarizability: 35.6354 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

DrugBank - DB04811

Drug information: experimental