iron(3+); 2-methyl-1H-imidazole; 2,3,7,8,12,13,17,18-octamethyl-5,10,15,20-tetraphenyl-porphyrin-22,24-diide

Systemtic Name: iron(3+); 2-methyl-1H-imidazole; 2,3,7,8,12,13,17,18-octamethyl-5,10,15,20-tetraphenyl-porphyrin-22,24-diide Openeye Name: ferric; 2-methyl-1H-imidazole; 2,3,7,8,12,13,17,18-octamethyl-5,10,15,20-tetraphenyl-porphyrin-22,24-diide CAS Name: iron(3+); 2-methyl-1H-imidazole; 2,3,7,8,12,13,17,18-octamethyl-5,10,15,20-tetraphenylporphyrin-22,24-diide IUPAC Name: iron(3+); 2-methyl-1H-imidazole; 2,3,7,8,12,13,17,18-octamethyl-5,10,15,20-tetraphenylporphyrin-22,24-diide Traditional Name: ferric; 2-methyl-1H-imidazole; 2,3,7,8,12,13,17,18-octamethyl-5,10,15,20-tetraphenyl-porphine-22,24-diide Formula: C60H56FeN8+ MolecularWeight: 944.98524

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=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)C)C)C7=CC=CC=C7)C)C)C8=CC=CC=C8)C(=C3C)C)C9=CC=CC=C9)C.CC1=NC=CN1.CC1=NC=CN1.[Fe+3]

Isomeric SMILES

CC1=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)C)C)C7=CC=CC=C7)C)C)C8=CC=CC=C8)C(=C3C)C)C9=CC=CC=C9)C.CC1=NC=CN1.CC1=NC=CN1.[Fe+3]

InChI

InChI=1S/C52H44N4.2C4H6N2.Fe/c1-29-30(2)46-42(38-23-15-10-16-24-38)48-33(5)34(6)50(55-48)44(40-27-19-12-20-28-40)52-36(8)35(7)51(56-52)43(39-25-17-11-18-26-39)49-32(4)31(3)47(54-49)41(45(29)53-46)37-21-13-9-14-22-37;2*1-4-5-2-3-6-4;/h9-28H,1-8H3;2*2-3H,1H3,(H,5,6);/q-2;;;+3