benzo[a]pyrene; 2,4,6-trinitrophenolate

Systemtic Name: benzo[a]pyrene; 2,4,6-trinitrophenolate Openeye Name: benzo[a]pyrene; 2,4,6-trinitrophenolate CAS Name: benzo[a]pyrene; 2,4,6-trinitrophenolate IUPAC Name: benzo[a]pyrene; 2,4,6-trinitrophenolate Traditional Name: benzo[a]pyrene picrate Formula: C26H14N3O7- MolecularWeight: 480.40526

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H12.C6H3N3O7/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;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h1-12H;1-2,10H/p-1