dizinc; 5,15-bis(4-tert-butylphenyl)-10-cyclopentyl-20-(2,4,6-trimethylphenyl)porphyrin-22,24-diide; iron(2+)

Systemtic Name: dizinc; 5,15-bis(4-tert-butylphenyl)-10-cyclopentyl-20-(2,4,6-trimethylphenyl)porphyrin-22,24-diide; iron(2+) Openeye Name: ferrous dizinc 5,15-bis(4-tert-butylphenyl)-10-cyclopentyl-20-(2,4,6-trimethylphenyl)porphyrin-22,24-diide CAS Name: dizinc; 5,15-bis(4-tert-butylphenyl)-10-cyclopentyl-20-(2,4,6-trimethylphenyl)porphyrin-22,24-diide; iron(2+) IUPAC Name: dizinc; 5,15-bis(4-tert-butylphenyl)-10-cyclopentyl-20-(2,4,6-trimethylphenyl)porphyrin-22,24-diide; iron(2+) Traditional Name: ferrous dizinc 5,15-bis(4-tert-butylphenyl)-10-cyclopentyl-20-mesityl-porphine-22,24-diide Formula: C108H98FeN8Zn2+2 MolecularWeight: 1694.65032

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C(=C1)C)C2=C3C=CC(=C(C4=NC(=C(C5=CC=C([N-]5)C(=C6C=CC2=N6)C7=CC=C(C=C7)C(C)(C)C)[C]8[CH][CH][CH][CH]8)C=C4)C9=CC=C(C=C9)C(C)(C)C)[N-]3)C.CC1=CC(=C(C(=C1)C)C2=C3C=CC(=C(C4=NC(=C(C5=CC=C([N-]5)C(=C6C=CC2=N6)C7=CC=C(C=C7)C(C)(C)C)[C]8[CH][CH][CH][CH]8)C=C4)C9=CC=C(C=C9)C(C)(C)C)[N-]3)C.[Fe+2].[Zn+2].[Zn+2]

Isomeric SMILES

CC1=CC(=C(C(=C1)C)C2=C3C=CC(=C(C4=NC(=C(C5=CC=C([N-]5)C(=C6C=CC2=N6)C7=CC=C(C=C7)C(C)(C)C)[C]8[CH][CH][CH][CH]8)C=C4)C9=CC=C(C=C9)C(C)(C)C)[N-]3)C.CC1=CC(=C(C(=C1)C)C2=C3C=CC(=C(C4=NC(=C(C5=CC=C([N-]5)C(=C6C=CC2=N6)C7=CC=C(C=C7)C(C)(C)C)[C]8[CH][CH][CH][CH]8)C=C4)C9=CC=C(C=C9)C(C)(C)C)[N-]3)C.[Fe+2].[Zn+2].[Zn+2]

InChI

InChI=1S/2C54H49N4.Fe.2Zn/c2*1-32-30-33(2)48(34(3)31-32)52-46-28-26-44(57-46)50(36-14-18-38(19-15-36)53(4,5)6)42-24-22-40(55-42)49(35-12-10-11-13-35)41-23-25-43(56-41)51(45-27-29-47(52)58-45)37-16-20-39(21-17-37)54(7,8)9;;;/h2*10-31H,1-9H3;;;/q2*-2;3*+2