benzo[a]pyrene; iron(3+); oxygen(2-)

Systemtic Name: benzo[a]pyrene; iron(3+); oxygen(2-) Openeye Name: diferric; benzo[a]pyrene; oxygen(2-) CAS Name: benzo[a]pyrene; iron(3+); oxygen(2-) IUPAC Name: benzo[a]pyrene; iron(3+); oxygen(2-) Traditional Name: diferric; benzo[a]pyrene; oxygen(2-) Formula: C20H12Fe2O3 MolecularWeight: 411.99748

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C2C3=C4C(=CC2=C1)C=CC5=C4C(=CC=C5)C=C3.[O-2].[O-2].[O-2].[Fe+3].[Fe+3]

Isomeric SMILES

C1=CC=C2C3=C4C(=CC2=C1)C=CC5=C4C(=CC=C5)C=C3.[O-2].[O-2].[O-2].[Fe+3].[Fe+3]

InChI

InChI=1S/C20H12.2Fe.3O/c1-2-7-17-15(4-1)12-16-9-8-13-5-3-6-14-10-11-18(17)20(16)19(13)14;;;;;/h1-12H;;;;;/q;2*+3;3*-2