21,22-dihydroporphyrin-2-sulfonate; iron(2+)

Systemtic Name: 21,22-dihydroporphyrin-2-sulfonate; iron(2+) Openeye Name: ferrous 21,22-dihydroporphyrin-2-sulfonate CAS Name: 21,22-dihydroporphyrin-2-sulfonate; iron(2+) IUPAC Name: 21,22-dihydroporphyrin-2-sulfonate; iron(2+) Traditional Name: ferrous 21,22-dihydroporphine-2-sulfonate Formula: C40H26FeN8O6S2 MolecularWeight: 834.65944

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC2=CC3=CC(=C(N3)C=C4C=CC(=N4)C=C5C=CC(=N5)C=C1N2)S(=O)(=O)[O-].C1=CC2=CC3=CC(=C(N3)C=C4C=CC(=N4)C=C5C=CC(=N5)C=C1N2)S(=O)(=O)[O-].[Fe+2]

Isomeric SMILES

C1=CC2=CC3=CC(=C(N3)C=C4C=CC(=N4)C=C5C=CC(=N5)C=C1N2)S(=O)(=O)[O-].C1=CC2=CC3=CC(=C(N3)C=C4C=CC(=N4)C=C5C=CC(=N5)C=C1N2)S(=O)(=O)[O-].[Fe+2]

InChI

InChI=1S/2C20H14N4O3S.Fe/c2*25-28(26,27)20-11-18-9-16-4-3-14(22-16)7-12-1-2-13(21-12)8-15-5-6-17(23-15)10-19(20)24-18;/h2*1-11,22,24H,(H,25,26,27);/q;;+2/p-2