ethane-1,1-diol; iron(2+); iron(3+); 1,10-phenanthroline-1,10-diide; tetrahydrate

Systemtic Name: ethane-1,1-diol; iron(2+); iron(3+); 1,10-phenanthroline-1,10-diide; tetrahydrate Openeye Name: triferric; ferrous; ethane-1,1-diol; 1,10-phenanthroline-1,10-diide; tetrahydrate CAS Name: ethane-1,1-diol; iron(2+); iron(3+); 1,10-phenanthroline-1,10-diide; tetrahydrate IUPAC Name: ethane-1,1-diol; iron(2+); iron(3+); 1,10-phenanthroline-1,10-diide; tetrahydrate Traditional Name: triferric; ferrous; ethane-1,1-diol; 1,10-phenanthroline-1,10-diide; tetrahydrate Formula: C56H64Fe4N8O12+3 MolecularWeight: 1264.53376

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Descriptors Computed from Structure

Canonical SMILES:

CC(O)O.CC(O)O.CC(O)O.CC(O)O.C1=C[N-]C2=C3C(=CC=C[N-]3)C=CC2=C1.C1=C[N-]C2=C3C(=CC=C[N-]3)C=CC2=C1.C1=C[N-]C2=C3C(=CC=C[N-]3)C=CC2=C1.C1=C[N-]C2=C3C(=CC=C[N-]3)C=CC2=C1.O.O.O.O.[Fe+2].[Fe+3].[Fe+3].[Fe+3]

Isomeric SMILES

CC(O)O.CC(O)O.CC(O)O.CC(O)O.C1=C[N-]C2=C3C(=CC=C[N-]3)C=CC2=C1.C1=C[N-]C2=C3C(=CC=C[N-]3)C=CC2=C1.C1=C[N-]C2=C3C(=CC=C[N-]3)C=CC2=C1.C1=C[N-]C2=C3C(=CC=C[N-]3)C=CC2=C1.O.O.O.O.[Fe+2].[Fe+3].[Fe+3].[Fe+3]

InChI

InChI=1S/4C12H8N2.4C2H6O2.4Fe.4H2O/c4*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;4*1-2(3)4;;;;;;;;/h4*1-8H;4*2-4H,1H3;;;;;4*1H2/q4*-2;;;;;+2;3*+3;;;;