iron(3+); 4-oxidanylidene-2-(4-phenylmethoxyphenyl)chromen-3-olate

Systemtic Name: iron(3+); 4-oxidanylidene-2-(4-phenylmethoxyphenyl)chromen-3-olate Openeye Name: ferric 2-(4-benzyloxyphenyl)-4-oxo-chromen-3-olate CAS Name: iron(3+); 4-oxo-2-(4-phenylmethoxyphenyl)-1-benzopyran-3-olate IUPAC Name: iron(3+); 4-oxo-2-(4-phenylmethoxyphenyl)chromen-3-olate Traditional Name: ferric 2-(4-benzoxyphenyl)-4-keto-chromen-3-olate Formula: C66H45FeO12 MolecularWeight: 1085.9013

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)COC2=CC=C(C=C2)C3=C(C(=O)C4=CC=CC=C4O3)[O-].C1=CC=C(C=C1)COC2=CC=C(C=C2)C3=C(C(=O)C4=CC=CC=C4O3)[O-].C1=CC=C(C=C1)COC2=CC=C(C=C2)C3=C(C(=O)C4=CC=CC=C4O3)[O-].[Fe+3]

Isomeric SMILES

C1=CC=C(C=C1)COC2=CC=C(C=C2)C3=C(C(=O)C4=CC=CC=C4O3)[O-].C1=CC=C(C=C1)COC2=CC=C(C=C2)C3=C(C(=O)C4=CC=CC=C4O3)[O-].C1=CC=C(C=C1)COC2=CC=C(C=C2)C3=C(C(=O)C4=CC=CC=C4O3)[O-].[Fe+3]

InChI

InChI=1S/3C22H16O4.Fe/c3*23-20-18-8-4-5-9-19(18)26-22(21(20)24)16-10-12-17(13-11-16)25-14-15-6-2-1-3-7-15;/h3*1-13,24H,14H2;/q;;;+3/p-3