Liposome insertion of a newly synthesized octa-carboranylhexylthio-porphyrazine (H(2)HECASPz) with potentiality in anticancer multiple therapy was described at molecular and supramolecular level. Host-guest interactions between H(2)HECASPz and the liposome constituents were established and were confirmed by DFT calculations. An approach for the design of new porphyrin-like molecules to be carried by liposome is presented.