butane; iron(3+); 5,10,15,20-tetraphenylporphyrin-22,24-diide

Systemtic Name: butane; iron(3+); 5,10,15,20-tetraphenylporphyrin-22,24-diide Openeye Name: ferric; butane; 5,10,15,20-tetraphenylporphyrin-22,24-diide CAS Name: butane; iron(3+); 5,10,15,20-tetraphenylporphyrin-22,24-diide IUPAC Name: butane; iron(3+); 5,10,15,20-tetraphenylporphyrin-22,24-diide Traditional Name: ferric; butane; 5,10,15,20-tetraphenylporphine-22,24-diide Formula: C48H37FeN4 MolecularWeight: 725.67918

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Descriptors Computed from Structure

Canonical SMILES:

CCC[CH2-].C1=CC=C(C=C1)C2=C3C=CC(=C(C4=NC(=C(C5=CC=C([N-]5)C(=C6C=CC2=N6)C7=CC=CC=C7)C8=CC=CC=C8)C=C4)C9=CC=CC=C9)[N-]3.[Fe+3]

Isomeric SMILES

CCC[CH2-].C1=CC=C(C=C1)C2=C3C=CC(=C(C4=NC(=C(C5=CC=C([N-]5)C(=C6C=CC2=N6)C7=CC=CC=C7)C8=CC=CC=C8)C=C4)C9=CC=CC=C9)[N-]3.[Fe+3]

InChI

InChI=1S/C44H28N4.C4H9.Fe/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;1-3-4-2;/h1-28H;1,3-4H2,2H3;/q-2;-1;+3