hexasodium; iron(2+); 4-[7-(4-sulfonatophenyl)-1,10-phenanthrolin-4-yl]benzenesulfonate; sulfate

Systemtic Name: hexasodium; iron(2+); 4-[7-(4-sulfonatophenyl)-1,10-phenanthrolin-4-yl]benzenesulfonate; sulfate Openeye Name: ferrous hexasodium 4-[7-(4-sulfonatophenyl)-1,10-phenanthrolin-4-yl]benzenesulfonate sulfate CAS Name: hexasodium; iron(2+); 4-[7-(4-sulfonatophenyl)-1,10-phenanthrolin-4-yl]benzenesulfonate; sulfate IUPAC Name: hexasodium; iron(2+); 4-[7-(4-sulfonatophenyl)-1,10-phenanthrolin-4-yl]benzenesulfonate; sulfate Traditional Name: ferrous hexasodium 4-[7-(4-sulfonatophenyl)-1,10-phenanthrolin-4-yl]besylate sulfate Formula: C72H42FeN6Na6O22S7 MolecularWeight: 1761.3695

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC=C1C2=C3C=CC4=C(C=CN=C4C3=NC=C2)C5=CC=C(C=C5)S(=O)(=O)[O-])S(=O)(=O)[O-].C1=CC(=CC=C1C2=C3C=CC4=C(C=CN=C4C3=NC=C2)C5=CC=C(C=C5)S(=O)(=O)[O-])S(=O)(=O)[O-].C1=CC(=CC=C1C2=C3C=CC4=C(C=CN=C4C3=NC=C2)C5=CC=C(C=C5)S(=O)(=O)[O-])S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Fe+2]

Isomeric SMILES

C1=CC(=CC=C1C2=C3C=CC4=C(C=CN=C4C3=NC=C2)C5=CC=C(C=C5)S(=O)(=O)[O-])S(=O)(=O)[O-].C1=CC(=CC=C1C2=C3C=CC4=C(C=CN=C4C3=NC=C2)C5=CC=C(C=C5)S(=O)(=O)[O-])S(=O)(=O)[O-].C1=CC(=CC=C1C2=C3C=CC4=C(C=CN=C4C3=NC=C2)C5=CC=C(C=C5)S(=O)(=O)[O-])S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Fe+2]

InChI

InChI=1S/3C24H16N2O6S2.Fe.6Na.H2O4S/c3*27-33(28,29)17-5-1-15(2-6-17)19-11-13-25-23-21(19)9-10-22-20(12-14-26-24(22)23)16-3-7-18(8-4-16)34(30,31)32;;;;;;;;1-5(2,3)4/h3*1-14H,(H,27,28,29)(H,30,31,32);;;;;;;;(H2,1,2,3,4)/q;;;+2;6*+1;/p-8