In this study, the molecular structure of 4-(4-(trifluoromethoxy)phenoxy)phthalonitrile (1) has been elucidated and its supra-molecular dynamics have been revealed by the analysis of single crystal X-ray diffraction measurements. Compound (1) and its copper(ii) phthalocyanine (2) were theoretically calculated with different basis sets. The Gibbs free energy values of copper(ii) phthalocyanine (2) were investigated. The calculated values of IR, NMR and UV-vis spectra for compound (1) and its copper(ii) phthalocyanine (2) were compared with the experimentally obtained values. The surface morphology properties of the compound (2) film for different magnifications were examined with its SEM images. We investigated the optical and optoelectronic parameters of compound (2) for different molarities. Also, we fabricated a diode based on compound (2) and examined its electronic characteristics under darkness, room light and 100 mW cm(-2). Our diode exhibits a photoconductive property.