iron(3+); oxygen(2-); 5,10,15,20-tetraphenylporphyrin-22,23-diide

Systemtic Name: iron(3+); oxygen(2-); 5,10,15,20-tetraphenylporphyrin-22,23-diide Openeye Name: diferric; oxygen(2-); 5,10,15,20-tetraphenylporphyrin-22,23-diide CAS Name: iron(3+); oxygen(2-); 5,10,15,20-tetraphenylporphyrin-22,23-diide IUPAC Name: iron(3+); oxygen(2-); 5,10,15,20-tetraphenylporphyrin-22,23-diide Traditional Name: diferric; oxygen(2-); 5,10,15,20-tetraphenylporphine-22,23-diide Formula: C88H56Fe2N8O MolecularWeight: 1353.12924

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)C2=C3C=CC(=C(C4=CC=C([N-]4)C(=C5C=CC(=N5)C(=C6C=CC2=N6)C7=CC=CC=C7)C8=CC=CC=C8)C9=CC=CC=C9)[N-]3.C1=CC=C(C=C1)C2=C3C=CC(=C(C4=CC=C([N-]4)C(=C5C=CC(=N5)C(=C6C=CC2=N6)C7=CC=CC=C7)C8=CC=CC=C8)C9=CC=CC=C9)[N-]3.[O-2].[Fe+3].[Fe+3]

Isomeric SMILES

C1=CC=C(C=C1)C2=C3C=CC(=C(C4=CC=C([N-]4)C(=C5C=CC(=N5)C(=C6C=CC2=N6)C7=CC=CC=C7)C8=CC=CC=C8)C9=CC=CC=C9)[N-]3.C1=CC=C(C=C1)C2=C3C=CC(=C(C4=CC=C([N-]4)C(=C5C=CC(=N5)C(=C6C=CC2=N6)C7=CC=CC=C7)C8=CC=CC=C8)C9=CC=CC=C9)[N-]3.[O-2].[Fe+3].[Fe+3]

InChI

InChI=1S/2C44H28N4.2Fe.O/c2*1-5-13-29(14-6-1)41-33-21-23-35(45-33)42(30-15-7-2-8-16-30)37-25-27-39(47-37)44(32-19-11-4-12-20-32)40-28-26-38(48-40)43(31-17-9-3-10-18-31)36-24-22-34(41)46-36;;;/h2*1-28H;;;/q2*-2;2*+3;-2