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

Systemtic Name: iron(3+); 5,10,15,20-tetraphenylporphyrin-22,23-diide; perchlorate; dihydrate Openeye Name: ferric 5,10,15,20-tetraphenylporphyrin-22,23-diide perchlorate dihydrate CAS Name: iron(3+); 5,10,15,20-tetraphenylporphyrin-22,23-diide; perchlorate; dihydrate IUPAC Name: iron(3+); 5,10,15,20-tetraphenylporphyrin-22,23-diide; perchlorate; dihydrate Traditional Name: ferric 5,10,15,20-tetraphenylporphine-22,23-diide perchlorate dihydrate Formula: C44H32ClFeN4O6 MolecularWeight: 804.04608

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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.O.O.[O-]Cl(=O)(=O)=O.[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.O.O.[O-]Cl(=O)(=O)=O.[Fe+3]

InChI

InChI=1S/C44H28N4.ClHO4.Fe.2H2O/c1-5-13-29(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;2-1(3,4)5;;;/h1-28H;(H,2,3,4,5);;2*1H2/q-2;;+3;;/p-1