3,5-bis[6-nitro-1,3-bis(oxidanylidene)benzo[de]isoquinolin-2-yl]benzoic acid

Systemtic Name: 3,5-bis[6-nitro-1,3-bis(oxidanylidene)benzo[de]isoquinolin-2-yl]benzoic acid Openeye Name: 3,5-bis(6-nitro-1,3-dioxo-benzo[de]isoquinolin-2-yl)benzoic acid CAS Name: 3,5-bis(6-nitro-1,3-dioxo-2-benzo[de]isoquinolinyl)benzoic acid IUPAC Name: 3,5-bis(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)benzoic acid Traditional Name: 3,5-bis(1,3-diketo-6-nitro-benzo[de]isoquinolin-2-yl)benzoic acid Formula: C31H14N4O10 MolecularWeight: 602.46366

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1=CC2=C(C=CC3=C2C(=C1)C(=O)N(C3=O)C4=CC(=CC(=C4)C(=O)O)N5C(=O)C6=C7C(=C(C=C6)[N+](=O)[O-])C=CC=C7C5=O)[N+](=O)[O-]

Isomeric SMILES

C1=CC2=C(C=CC3=C2C(=C1)C(=O)N(C3=O)C4=CC(=CC(=C4)C(=O)O)N5C(=O)C6=C7C(=C(C=C6)[N+](=O)[O-])C=CC=C7C5=O)[N+](=O)[O-]

InChI

InChI=1S/C31H14N4O10/c36-27-19-5-1-3-17-23(34(42)43)9-7-21(25(17)19)29(38)32(27)15-11-14(31(40)41)12-16(13-15)33-28(37)20-6-2-4-18-24(35(44)45)10-8-22(26(18)20)30(33)39/h1-13H,(H,40,41)