3-methyl-1,2-dihydrobenzo[j]aceanthrylene; 2,4,6-trinitrophenolate

Systemtic Name: 3-methyl-1,2-dihydrobenzo[j]aceanthrylene; 2,4,6-trinitrophenolate Openeye Name: 3-methyl-1,2-dihydrobenzo[j]aceanthrylene; 2,4,6-trinitrophenolate CAS Name: 3-methyl-1,2-dihydrobenzo[j]aceanthrylene; 2,4,6-trinitrophenolate IUPAC Name: 3-methyl-1,2-dihydrobenzo[j]aceanthrylene; 2,4,6-trinitrophenolate Traditional Name: 3-methylcholanthrene picrate Formula: C27H18N3O7- MolecularWeight: 496.44772

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C2CCC3=C2C(=CC4=C3C=CC5=CC=CC=C54)C=C1.C1=C(C=C(C(=C1[N+](=O)[O-])[O-])[N+](=O)[O-])[N+](=O)[O-]

Isomeric SMILES

CC1=C2CCC3=C2C(=CC4=C3C=CC5=CC=CC=C54)C=C1.C1=C(C=C(C(=C1[N+](=O)[O-])[O-])[N+](=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C21H16.C6H3N3O7/c1-13-6-7-15-12-20-17-5-3-2-4-14(17)8-9-18(20)19-11-10-16(13)21(15)19;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h2-9,12H,10-11H2,1H3;1-2,10H/p-1