Photosensitizers (PS) with optimal photophysical characteristics are necessary for an integrated approach to the diagnosis and treatment of diseases various types using photodynamic therapy (PDT). This study explores the potential of СН(R)-bis(BODIPY) dyes 1–4, 3a, and 3b as heavy-atom-free рhotosensitizers. A detailed computer study of СН(R)-bis(BODIPY) dyes demonstrates the role of SOCT-ISC (photoinduced spin–orbital charge transfer enhanced ISC) in the 4,4-CH2-bis(BODIPY) 4 photosensitizing properties implementation. The design strategies of a novel water-soluble polymer nanophotosensitizes 4-NPs, based on a dimeric dye 4 and a biocompatible amphiphilic block copolymer Pluronic® F127 are presented. A comparative analysis of dye 4 solubilization efficiency and its spectral properties in the composition of supramolecular 4-NP systems obtained by different techniques, as well as the sizes of the resulting nanostructures, was carried out.
