3-(3-bromanyl-4-butoxy-phenyl)-6-(1-pentyl-4-bicyclo[2.2.2]octanyl)benzene-1,2-dicarbonitrile

Systemtic Name: 3-(3-bromanyl-4-butoxy-phenyl)-6-(1-pentyl-4-bicyclo[2.2.2]octanyl)benzene-1,2-dicarbonitrile Openeye Name: 3-(3-bromo-4-butoxy-phenyl)-6-(1-pentyl-4-bicyclo[2.2.2]octanyl)phthalonitrile CAS Name: 3-(3-bromo-4-butoxyphenyl)-6-(1-pentyl-4-bicyclo[2.2.2]octanyl)benzene-1,2-dicarbonitrile IUPAC Name: 3-(3-bromo-4-butoxyphenyl)-6-(1-pentyl-4-bicyclo[2.2.2]octanyl)benzene-1,2-dicarbonitrile Traditional Name: 3-(1-amyl-4-bicyclo[2.2.2]octanyl)-6-(3-bromo-4-butoxy-phenyl)phthalonitrile Formula: C31H37BrN2O MolecularWeight: 533.54228

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCC12CCC(CC1)(CC2)C3=C(C(=C(C=C3)C4=CC(=C(C=C4)OCCCC)Br)C#N)C#N

Isomeric SMILES

CCCCCC12CCC(CC1)(CC2)C3=C(C(=C(C=C3)C4=CC(=C(C=C4)OCCCC)Br)C#N)C#N

InChI

InChI=1S/C31H37BrN2O/c1-3-5-7-12-30-13-16-31(17-14-30,18-15-30)27-10-9-24(25(21-33)26(27)22-34)23-8-11-29(28(32)20-23)35-19-6-4-2/h8-11,20H,3-7,12-19H2,1-2H3