butan-1-amine; iron(2+); 5,10,15,20-tetraphenylporphyrin-22,24-diide

Systemtic Name: butan-1-amine; iron(2+); 5,10,15,20-tetraphenylporphyrin-22,24-diide Openeye Name: ferrous; butan-1-amine; 5,10,15,20-tetraphenylporphyrin-22,24-diide CAS Name: 1-butanamine; iron(2+); 5,10,15,20-tetraphenylporphyrin-22,24-diide IUPAC Name: butan-1-amine; iron(2+); 5,10,15,20-tetraphenylporphyrin-22,24-diide Traditional Name: ferrous; butylamine; 5,10,15,20-tetraphenylporphine-22,24-diide Formula: C52H50FeN6 MolecularWeight: 814.8386

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN.CCCCN.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+2]

Isomeric SMILES

CCCCN.CCCCN.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+2]

InChI

InChI=1S/C44H28N4.2C4H11N.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;2*1-2-3-4-5;/h1-28H;2*2-5H2,1H3;/q-2;;;+2