6-bromanyl-2-[(4-tert-butylphenyl)methyl]-1-oxidanylidene-4-phenyl-isoquinoline-3-carboxylic acid

Systemtic Name: 6-bromanyl-2-[(4-tert-butylphenyl)methyl]-1-oxidanylidene-4-phenyl-isoquinoline-3-carboxylic acid Openeye Name: 6-bromo-2-[(4-tert-butylphenyl)methyl]-1-oxo-4-phenyl-isoquinoline-3-carboxylic acid CAS Name: 6-bromo-2-[(4-tert-butylphenyl)methyl]-1-oxo-4-phenyl-3-isoquinolinecarboxylic acid IUPAC Name: 6-bromo-2-[(4-tert-butylphenyl)methyl]-1-oxo-4-phenylisoquinoline-3-carboxylic acid Traditional Name: 6-bromo-2-(4-tert-butylbenzyl)-1-keto-4-phenyl-isoquinoline-3-carboxylic acid Formula: C27H24BrNO3 MolecularWeight: 490.38836

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C1=CC=C(C=C1)CN2C(=C(C3=C(C2=O)C=CC(=C3)Br)C4=CC=CC=C4)C(=O)O

Isomeric SMILES

CC(C)(C)C1=CC=C(C=C1)CN2C(=C(C3=C(C2=O)C=CC(=C3)Br)C4=CC=CC=C4)C(=O)O

InChI

InChI=1S/C27H24BrNO3/c1-27(2,3)19-11-9-17(10-12-19)16-29-24(26(31)32)23(18-7-5-4-6-8-18)22-15-20(28)13-14-21(22)25(29)30/h4-15H,16H2,1-3H3,(H,31,32)