iron(2+); 2,3,7,8,12,13,17,18-octaethyl-5,10,15,20-tetraphenyl-porphyrin-22,24-diide; perchloric acid

Systemtic Name: iron(2+); 2,3,7,8,12,13,17,18-octaethyl-5,10,15,20-tetraphenyl-porphyrin-22,24-diide; perchloric acid Openeye Name: ferrous; 2,3,7,8,12,13,17,18-octaethyl-5,10,15,20-tetraphenyl-porphyrin-22,24-diide; perchloric acid CAS Name: iron(2+); 2,3,7,8,12,13,17,18-octaethyl-5,10,15,20-tetraphenylporphyrin-22,24-diide; perchloric acid IUPAC Name: iron(2+); 2,3,7,8,12,13,17,18-octaethyl-5,10,15,20-tetraphenylporphyrin-22,24-diide; perchloric acid Traditional Name: ferrous; 2,3,7,8,12,13,17,18-octaethyl-5,10,15,20-tetraphenyl-porphine-22,24-diide; perchloric acid Formula: C60H61ClFeN4O4 MolecularWeight: 993.44874

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=C(C2=C(C3=NC(=C(C4=C(C(=C([N-]4)C(=C5C(=C(C(=N5)C(=C1[N-]2)C6=CC=CC=C6)CC)CC)C7=CC=CC=C7)CC)CC)C8=CC=CC=C8)C(=C3CC)CC)C9=CC=CC=C9)CC.OCl(=O)(=O)=O.[Fe+2]

Isomeric SMILES

CCC1=C(C2=C(C3=NC(=C(C4=C(C(=C([N-]4)C(=C5C(=C(C(=N5)C(=C1[N-]2)C6=CC=CC=C6)CC)CC)C7=CC=CC=C7)CC)CC)C8=CC=CC=C8)C(=C3CC)CC)C9=CC=CC=C9)CC.OCl(=O)(=O)=O.[Fe+2]

InChI

InChI=1S/C60H60N4.ClHO4.Fe/c1-9-41-42(10-2)54-50(38-31-23-18-24-32-38)56-45(13-5)46(14-6)58(63-56)52(40-35-27-20-28-36-40)60-48(16-8)47(15-7)59(64-60)51(39-33-25-19-26-34-39)57-44(12-4)43(11-3)55(62-57)49(53(41)61-54)37-29-21-17-22-30-37;2-1(3,4)5;/h17-36H,9-16H2,1-8H3;(H,2,3,4,5);/q-2;;+2