iron(2+); 4-[3-pyridin-2-yl-6-(4-sulfophenyl)-1,2,4-triazin-5-yl]benzenesulfonic acid

Systemtic Name: iron(2+); 4-[3-pyridin-2-yl-6-(4-sulfophenyl)-1,2,4-triazin-5-yl]benzenesulfonic acid Openeye Name: ferrous 4-[3-(2-pyridyl)-6-(4-sulfophenyl)-1,2,4-triazin-5-yl]benzenesulfonic acid CAS Name: iron(2+); 4-[3-(2-pyridinyl)-6-(4-sulfophenyl)-1,2,4-triazin-5-yl]benzenesulfonic acid IUPAC Name: iron(2+); 4-[3-pyridin-2-yl-6-(4-sulfophenyl)-1,2,4-triazin-5-yl]benzenesulfonic acid Traditional Name: ferrous 4-[3-(2-pyridyl)-6-(4-sulfophenyl)-1,2,4-triazin-5-yl]besylic acid Formula: C60H42FeN12O18S6+2 MolecularWeight: 1467.28008

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=NC(=C1)C2=NC(=C(N=N2)C3=CC=C(C=C3)S(=O)(=O)O)C4=CC=C(C=C4)S(=O)(=O)O.C1=CC=NC(=C1)C2=NC(=C(N=N2)C3=CC=C(C=C3)S(=O)(=O)O)C4=CC=C(C=C4)S(=O)(=O)O.C1=CC=NC(=C1)C2=NC(=C(N=N2)C3=CC=C(C=C3)S(=O)(=O)O)C4=CC=C(C=C4)S(=O)(=O)O.[Fe+2]

Isomeric SMILES

C1=CC=NC(=C1)C2=NC(=C(N=N2)C3=CC=C(C=C3)S(=O)(=O)O)C4=CC=C(C=C4)S(=O)(=O)O.C1=CC=NC(=C1)C2=NC(=C(N=N2)C3=CC=C(C=C3)S(=O)(=O)O)C4=CC=C(C=C4)S(=O)(=O)O.C1=CC=NC(=C1)C2=NC(=C(N=N2)C3=CC=C(C=C3)S(=O)(=O)O)C4=CC=C(C=C4)S(=O)(=O)O.[Fe+2]

InChI

InChI=1S/3C20H14N4O6S2.Fe/c3*25-31(26,27)15-8-4-13(5-9-15)18-19(14-6-10-16(11-7-14)32(28,29)30)23-24-20(22-18)17-3-1-2-12-21-17;/h3*1-12H,(H,25,26,27)(H,28,29,30);/q;;;+2