5-(1H-imidazol-2-yl)-6-(oxidanylidenemethylidene)cyclohexa-1,3-diene-1-carboxylate; iron(3+)

Systemtic Name: 5-(1H-imidazol-2-yl)-6-(oxidanylidenemethylidene)cyclohexa-1,3-diene-1-carboxylate; iron(3+) Openeye Name: ferric 5-(1H-imidazol-2-yl)-6-(oxomethylene)cyclohexa-1,3-diene-1-carboxylate CAS Name: 5-(1H-imidazol-2-yl)-6-(oxomethylidene)-1-cyclohexa-1,3-dienecarboxylate; iron(3+) IUPAC Name: 5-(1H-imidazol-2-yl)-6-(oxomethylidene)cyclohexa-1,3-diene-1-carboxylate; iron(3+) Traditional Name: ferric 5-(1H-imidazol-2-yl)-6-(ketomethylene)cyclohexa-1,3-diene-1-carboxylate Formula: C33H21FeN6O9 MolecularWeight: 701.39964

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(C(=C=O)C(=C1)C(=O)[O-])C2=NC=CN2.C1=CC(C(=C=O)C(=C1)C(=O)[O-])C2=NC=CN2.C1=CC(C(=C=O)C(=C1)C(=O)[O-])C2=NC=CN2.[Fe+3]

Isomeric SMILES

C1=CC(C(=C=O)C(=C1)C(=O)[O-])C2=NC=CN2.C1=CC(C(=C=O)C(=C1)C(=O)[O-])C2=NC=CN2.C1=CC(C(=C=O)C(=C1)C(=O)[O-])C2=NC=CN2.[Fe+3]

InChI

InChI=1S/3C11H8N2O3.Fe/c3*14-6-9-7(10-12-4-5-13-10)2-1-3-8(9)11(15)16;/h3*1-5,7H,(H,12,13)(H,15,16);/q;;;+3/p-3