4-[3-(1-adamantyl)-11-methyl-benzo[b][1,4]benzodiazepin-6-yl]benzoic acid

Systemtic Name: 4-[3-(1-adamantyl)-11-methyl-benzo[b][1,4]benzodiazepin-6-yl]benzoic acid Openeye Name: 4-[3-(1-adamantyl)-11-methyl-benzo[b][1,4]benzodiazepin-6-yl]benzoic acid CAS Name: 4-[3-(1-adamantyl)-11-methyl-6-benzo[b][1,4]benzodiazepinyl]benzoic acid IUPAC Name: 4-[3-(1-adamantyl)-11-methylbenzo[b][1,4]benzodiazepin-6-yl]benzoic acid Traditional Name: 4-[3-(1-adamantyl)-11-methyl-benzo[b][1,4]benzodiazepin-6-yl]benzoic acid Formula: C31H30N2O2 MolecularWeight: 462.5821

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C=C(C=C2)C34CC5CC(C3)CC(C5)C4)N=C(C6=CC=CC=C61)C7=CC=C(C=C7)C(=O)O

Isomeric SMILES

CN1C2=C(C=C(C=C2)C34CC5CC(C3)CC(C5)C4)N=C(C6=CC=CC=C61)C7=CC=C(C=C7)C(=O)O

InChI

InChI=1S/C31H30N2O2/c1-33-27-5-3-2-4-25(27)29(22-6-8-23(9-7-22)30(34)35)32-26-15-24(10-11-28(26)33)31-16-19-12-20(17-31)14-21(13-19)18-31/h2-11,15,19-21H,12-14,16-18H2,1H3,(H,34,35)