3,5-bis[bis(oxidanyl)methyl]benzoic acid; cadmium; cadmium(2+); 1,10-phenanthroline-1,10-diide; tetrahydrate

Systemtic Name: 3,5-bis[bis(oxidanyl)methyl]benzoic acid; cadmium; cadmium(2+); 1,10-phenanthroline-1,10-diide; tetrahydrate Openeye Name: 3,5-bis(dihydroxymethyl)benzoic acid; cadmium; cadmium(2+); 1,10-phenanthroline-1,10-diide; tetrahydrate CAS Name: 3,5-bis(dihydroxymethyl)benzoic acid; cadmium; cadmium(2+); 1,10-phenanthroline-1,10-diide; tetrahydrate IUPAC Name: 3,5-bis(dihydroxymethyl)benzoic acid; cadmium; cadmium(2+); 1,10-phenanthroline-1,10-diide; tetrahydrate Traditional Name: 3,5-bis(dihydroxymethyl)benzoic acid; cadmium; cadmium(2+); 1,10-phenanthroline-1,10-diide; tetrahydrate Formula: C42H44Cd4N4O16 MolecularWeight: 1310.45996

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Descriptors Computed from Structure

Canonical SMILES:

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(C=C(C=C1C(O)O)C(=O)O)C(O)O.C1=C(C=C(C=C1C(O)O)C(=O)O)C(O)O.O.O.O.O.[Cd].[Cd].[Cd+2].[Cd+2]

Isomeric SMILES

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(C=C(C=C1C(O)O)C(=O)O)C(O)O.C1=C(C=C(C=C1C(O)O)C(=O)O)C(O)O.O.O.O.O.[Cd].[Cd].[Cd+2].[Cd+2]

InChI

InChI=1S/2C12H8N2.2C9H10O6.4Cd.4H2O/c2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;2*10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15;;;;;;;;/h2*1-8H;2*1-3,7-8,10-13H,(H,14,15);;;;;4*1H2/q2*-2;;;;;2*+2;;;;