iron(3+); 2,3,7,8,12,13,17,18-octaethylporphyrin-21,22-diide; perchlorate

Systemtic Name: iron(3+); 2,3,7,8,12,13,17,18-octaethylporphyrin-21,22-diide; perchlorate Openeye Name: ferric 2,3,7,8,12,13,17,18-octaethylporphyrin-21,22-diide perchlorate CAS Name: iron(3+); 2,3,7,8,12,13,17,18-octaethylporphyrin-21,22-diide; perchlorate IUPAC Name: iron(3+); 2,3,7,8,12,13,17,18-octaethylporphyrin-21,22-diide; perchlorate Traditional Name: ferric 2,3,7,8,12,13,17,18-octaethylporphine-21,22-diide perchlorate Formula: C36H44ClFeN4O4 MolecularWeight: 688.05696

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=C(C2=CC3=NC(=CC4=NC(=CC5=C(C(=C([N-]5)C=C1[N-]2)CC)CC)C(=C4CC)CC)C(=C3CC)CC)CC.[O-]Cl(=O)(=O)=O.[Fe+3]

Isomeric SMILES

CCC1=C(C2=CC3=NC(=CC4=NC(=CC5=C(C(=C([N-]5)C=C1[N-]2)CC)CC)C(=C4CC)CC)C(=C3CC)CC)CC.[O-]Cl(=O)(=O)=O.[Fe+3]

InChI

InChI=1S/C36H44N4.ClHO4.Fe/c1-9-21-22(10-2)30-18-32-25(13-5)26(14-6)34(39-32)20-36-28(16-8)27(15-7)35(40-36)19-33-24(12-4)23(11-3)31(38-33)17-29(21)37-30;2-1(3,4)5;/h17-20H,9-16H2,1-8H3;(H,2,3,4,5);/q-2;;+3/p-1