iron(3+); 9H-xanthene-9-carboxylate; trichloride

Systemtic Name: iron(3+); 9H-xanthene-9-carboxylate; trichloride Openeye Name: diferric 9H-xanthene-9-carboxylate trichloride CAS Name: iron(3+); 9H-xanthene-9-carboxylate; trichloride IUPAC Name: iron(3+); 9H-xanthene-9-carboxylate; trichloride Traditional Name: diferric 9H-xanthene-9-carboxylate trichloride Formula: C42H27Cl3Fe2O9 MolecularWeight: 893.70738

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C2C(=C1)C(C3=CC=CC=C3O2)C(=O)[O-].C1=CC=C2C(=C1)C(C3=CC=CC=C3O2)C(=O)[O-].C1=CC=C2C(=C1)C(C3=CC=CC=C3O2)C(=O)[O-].[Cl-].[Cl-].[Cl-].[Fe+3].[Fe+3]

Isomeric SMILES

C1=CC=C2C(=C1)C(C3=CC=CC=C3O2)C(=O)[O-].C1=CC=C2C(=C1)C(C3=CC=CC=C3O2)C(=O)[O-].C1=CC=C2C(=C1)C(C3=CC=CC=C3O2)C(=O)[O-].[Cl-].[Cl-].[Cl-].[Fe+3].[Fe+3]

InChI

InChI=1S/3C14H10O3.3ClH.2Fe/c3*15-14(16)13-9-5-1-3-7-11(9)17-12-8-4-2-6-10(12)13;;;;;/h3*1-8,13H,(H,15,16);3*1H;;/q;;;;;;2*+3/p-6