4,7-diphenyl-1,10-phenanthroline; iron(2+); sulfate

Systemtic Name: 4,7-diphenyl-1,10-phenanthroline; iron(2+); sulfate Openeye Name: ferrous 4,7-diphenyl-1,10-phenanthroline sulfate CAS Name: 4,7-diphenyl-1,10-phenanthroline; iron(2+); sulfate IUPAC Name: 4,7-diphenyl-1,10-phenanthroline; iron(2+); sulfate Traditional Name: ferrous 4,7-diphenyl-1,10-phenanthroline sulfate Formula: C72H48FeN6O4S MolecularWeight: 1149.09932

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)C2=C3C=CC4=C(C=CN=C4C3=NC=C2)C5=CC=CC=C5.C1=CC=C(C=C1)C2=C3C=CC4=C(C=CN=C4C3=NC=C2)C5=CC=CC=C5.C1=CC=C(C=C1)C2=C3C=CC4=C(C=CN=C4C3=NC=C2)C5=CC=CC=C5.[O-]S(=O)(=O)[O-].[Fe+2]

Isomeric SMILES

C1=CC=C(C=C1)C2=C3C=CC4=C(C=CN=C4C3=NC=C2)C5=CC=CC=C5.C1=CC=C(C=C1)C2=C3C=CC4=C(C=CN=C4C3=NC=C2)C5=CC=CC=C5.C1=CC=C(C=C1)C2=C3C=CC4=C(C=CN=C4C3=NC=C2)C5=CC=CC=C5.[O-]S(=O)(=O)[O-].[Fe+2]

InChI

InChI=1S/3C24H16N2.Fe.H2O4S/c3*1-3-7-17(8-4-1)19-13-15-25-23-21(19)11-12-22-20(14-16-26-24(22)23)18-9-5-2-6-10-18;;1-5(2,3)4/h3*1-16H;;(H2,1,2,3,4)/q;;;+2;/p-2