2-[4-[(2-butyl-5,7-dioctyl-6-oxidanylidene-cyclohepta[d]imidazol-3-yl)methyl]phenyl]benzoic acid

Systemtic Name: 2-[4-[(2-butyl-5,7-dioctyl-6-oxidanylidene-cyclohepta[d]imidazol-3-yl)methyl]phenyl]benzoic acid Openeye Name: 2-[4-[(2-butyl-5,7-dioctyl-6-oxo-cyclohepta[d]imidazol-3-yl)methyl]phenyl]benzoic acid CAS Name: 2-[4-[(2-butyl-5,7-dioctyl-6-oxo-3-cyclohepta[d]imidazolyl)methyl]phenyl]benzoic acid IUPAC Name: 2-[4-[(2-butyl-5,7-dioctyl-6-oxocyclohepta[d]imidazol-3-yl)methyl]phenyl]benzoic acid Traditional Name: 2-[4-[(2-butyl-6-keto-5,7-dioctyl-cyclohept[d]imidazol-3-yl)methyl]phenyl]benzoic acid Formula: C42H56N2O3 MolecularWeight: 636.90564

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCC1=CC2=C(C=C(C1=O)CCCCCCCC)N(C(=N2)CCCC)CC3=CC=C(C=C3)C4=CC=CC=C4C(=O)O

Isomeric SMILES

CCCCCCCCC1=CC2=C(C=C(C1=O)CCCCCCCC)N(C(=N2)CCCC)CC3=CC=C(C=C3)C4=CC=CC=C4C(=O)O

InChI

InChI=1S/C42H56N2O3/c1-4-7-10-12-14-16-20-34-29-38-39(30-35(41(34)45)21-17-15-13-11-8-5-2)44(40(43-38)24-9-6-3)31-32-25-27-33(28-26-32)36-22-18-19-23-37(36)42(46)47/h18-19,22-23,25-30H,4-17,20-21,24,31H2,1-3H3,(H,46,47)