2-bromanyl-3,7-dinitro-dibenzothiophene; 2-methyl-1,2-dihydrobenzo[j]aceanthrylene

Systemtic Name: 2-bromanyl-3,7-dinitro-dibenzothiophene; 2-methyl-1,2-dihydrobenzo[j]aceanthrylene Openeye Name: 2-bromo-3,7-dinitro-dibenzothiophene; 2-methyl-1,2-dihydrobenzo[j]aceanthrylene CAS Name: 2-bromo-3,7-dinitrodibenzothiophene; 2-methyl-1,2-dihydrobenzo[j]aceanthrylene IUPAC Name: 2-bromo-3,7-dinitrodibenzothiophene; 2-methyl-1,2-dihydrobenzo[j]aceanthrylene Traditional Name: 2-bromo-3,7-dinitro-dibenzothiophene; 2-methylcholanthrene Formula: C33H21BrN2O4S MolecularWeight: 621.49984

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Descriptors Computed from Structure

Canonical SMILES:

CC1CC2=C3C1=CC=CC3=CC4=C2C=CC5=CC=CC=C54.C1=CC2=C(C=C1[N+](=O)[O-])SC3=CC(=C(C=C23)Br)[N+](=O)[O-]

Isomeric SMILES

CC1CC2=C3C1=CC=CC3=CC4=C2C=CC5=CC=CC=C54.C1=CC2=C(C=C1[N+](=O)[O-])SC3=CC(=C(C=C23)Br)[N+](=O)[O-]

InChI

InChI=1S/C21H16.C12H5BrN2O4S/c1-13-11-20-18-10-9-14-5-2-3-7-17(14)19(18)12-15-6-4-8-16(13)21(15)20;13-9-4-8-7-2-1-6(14(16)17)3-11(7)20-12(8)5-10(9)15(18)19/h2-10,12-13H,11H2,1H3;1-5H