3-methyl-1,2-dihydrobenzo[j]aceanthrylene; 1,3,5-trinitrobenzene

Systemtic Name: 3-methyl-1,2-dihydrobenzo[j]aceanthrylene; 1,3,5-trinitrobenzene Openeye Name: 3-methyl-1,2-dihydrobenzo[j]aceanthrylene; 1,3,5-trinitrobenzene CAS Name: 3-methyl-1,2-dihydrobenzo[j]aceanthrylene; 1,3,5-trinitrobenzene IUPAC Name: 3-methyl-1,2-dihydrobenzo[j]aceanthrylene; 1,3,5-trinitrobenzene Traditional Name: 3-methylcholanthrene; 1,3,5-trinitrobenzene Formula: C27H19N3O6 MolecularWeight: 481.45626

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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-])[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-])[N+](=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C21H16.C6H3N3O6/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;10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h2-9,12H,10-11H2,1H3;1-3H