benzo[a]anthracene; 4-iodanyl-2,5,7-trinitro-fluoren-9-one

Systemtic Name: benzo[a]anthracene; 4-iodanyl-2,5,7-trinitro-fluoren-9-one Openeye Name: benzo[a]anthracene; 4-iodo-2,5,7-trinitro-fluoren-9-one CAS Name: benzo[a]anthracene; 4-iodo-2,5,7-trinitro-9-fluorenone IUPAC Name: benzo[a]anthracene; 4-iodo-2,5,7-trinitrofluoren-9-one Traditional Name: benz[a]anthracene; 4-iodo-2,5,7-trinitro-fluoren-9-one Formula: C31H16IN3O7 MolecularWeight: 669.37911

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C2C(=C1)C=CC3=CC4=CC=CC=C4C=C32.C1=C(C=C2C(=C1[N+](=O)[O-])C3=C(C=C(C=C3C2=O)[N+](=O)[O-])I)[N+](=O)[O-]

Isomeric SMILES

C1=CC=C2C(=C1)C=CC3=CC4=CC=CC=C4C=C32.C1=C(C=C2C(=C1[N+](=O)[O-])C3=C(C=C(C=C3C2=O)[N+](=O)[O-])I)[N+](=O)[O-]

InChI

InChI=1S/C18H12.C13H4IN3O7/c1-2-7-15-12-18-16(11-14(15)6-1)10-9-13-5-3-4-8-17(13)18;14-9-3-5(15(19)20)1-7-11(9)12-8(13(7)18)2-6(16(21)22)4-10(12)17(23)24/h1-12H;1-4H