3-(1-butyl-4-bicyclo[2.2.2]octanyl)-6-(4-heptoxyphenyl)benzene-1,2-dicarbonitrile

Systemtic Name: 3-(1-butyl-4-bicyclo[2.2.2]octanyl)-6-(4-heptoxyphenyl)benzene-1,2-dicarbonitrile Openeye Name: 3-(1-butyl-4-bicyclo[2.2.2]octanyl)-6-(4-heptoxyphenyl)phthalonitrile CAS Name: 3-(1-butyl-4-bicyclo[2.2.2]octanyl)-6-(4-heptoxyphenyl)benzene-1,2-dicarbonitrile IUPAC Name: 3-(1-butyl-4-bicyclo[2.2.2]octanyl)-6-(4-heptoxyphenyl)benzene-1,2-dicarbonitrile Traditional Name: 3-(1-butyl-4-bicyclo[2.2.2]octanyl)-6-(4-heptoxyphenyl)phthalonitrile Formula: C33H42N2O MolecularWeight: 482.69938

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCOC1=CC=C(C=C1)C2=C(C(=C(C=C2)C34CCC(CC3)(CC4)CCCC)C#N)C#N

Isomeric SMILES

CCCCCCCOC1=CC=C(C=C1)C2=C(C(=C(C=C2)C34CCC(CC3)(CC4)CCCC)C#N)C#N

InChI

InChI=1S/C33H42N2O/c1-3-5-7-8-9-23-36-27-12-10-26(11-13-27)28-14-15-31(30(25-35)29(28)24-34)33-20-17-32(18-21-33,19-22-33)16-6-4-2/h10-15H,3-9,16-23H2,1-2H3