[4-[(E)-2-(1H-benzimidazol-2-yl)-2-cyano-ethenyl]-2-bromanyl-6-methoxy-phenyl] adamantane-1-carboxylate

Systemtic Name: [4-[(E)-2-(1H-benzimidazol-2-yl)-2-cyano-ethenyl]-2-bromanyl-6-methoxy-phenyl] adamantane-1-carboxylate Openeye Name: [4-[(E)-2-(1H-benzimidazol-2-yl)-2-cyano-vinyl]-2-bromo-6-methoxy-phenyl] adamantane-1-carboxylate CAS Name: 1-adamantanecarboxylic acid [4-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-bromo-6-methoxyphenyl] ester IUPAC Name: [4-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-bromo-6-methoxyphenyl] adamantane-1-carboxylate Traditional Name: adamantane-1-carboxylic acid [4-[(E)-2-(1H-benzimidazol-2-yl)-2-cyano-vinyl]-2-bromo-6-methoxy-phenyl] ester Formula: C28H26BrN3O3 MolecularWeight: 532.42834

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C(=CC(=C1)C=C(C#N)C2=NC3=CC=CC=C3N2)Br)OC(=O)C45CC6CC(C4)CC(C6)C5

Isomeric SMILES

COC1=C(C(=CC(=C1)/C=C(\C#N)/C2=NC3=CC=CC=C3N2)Br)OC(=O)C45CC6CC(C4)CC(C6)C5

InChI

InChI=1S/C28H26BrN3O3/c1-34-24-11-16(9-20(15-30)26-31-22-4-2-3-5-23(22)32-26)10-21(29)25(24)35-27(33)28-12-17-6-18(13-28)8-19(7-17)14-28/h2-5,9-11,17-19H,6-8,12-14H2,1H3,(H,31,32)/b20-9+