iron(3+); 2,4,6-trinitrobenzene-1,3-diolate

Systemtic Name: iron(3+); 2,4,6-trinitrobenzene-1,3-diolate Openeye Name: diferric 2,4,6-trinitrobenzene-1,3-diolate CAS Name: iron(3+); 2,4,6-trinitrobenzene-1,3-diolate IUPAC Name: iron(3+); 2,4,6-trinitrobenzene-1,3-diolate Traditional Name: diferric 2,4,6-trinitrobenzene-1,3-diolate Formula: C18H3Fe2N9O24 MolecularWeight: 840.95232

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Descriptors Computed from Structure

Canonical SMILES:

C1=C(C(=C(C(=C1[N+](=O)[O-])[O-])[N+](=O)[O-])[O-])[N+](=O)[O-].C1=C(C(=C(C(=C1[N+](=O)[O-])[O-])[N+](=O)[O-])[O-])[N+](=O)[O-].C1=C(C(=C(C(=C1[N+](=O)[O-])[O-])[N+](=O)[O-])[O-])[N+](=O)[O-].[Fe+3].[Fe+3]

Isomeric SMILES

C1=C(C(=C(C(=C1[N+](=O)[O-])[O-])[N+](=O)[O-])[O-])[N+](=O)[O-].C1=C(C(=C(C(=C1[N+](=O)[O-])[O-])[N+](=O)[O-])[O-])[N+](=O)[O-].C1=C(C(=C(C(=C1[N+](=O)[O-])[O-])[N+](=O)[O-])[O-])[N+](=O)[O-].[Fe+3].[Fe+3]

InChI

InChI=1S/3C6H3N3O8.2Fe/c3*10-5-2(7(12)13)1-3(8(14)15)6(11)4(5)9(16)17;;/h3*1,10-11H;;/q;;;2*+3/p-6