Abstract: Phosphorus (Ⅲ) Phthalocyanine is a kind of promising new-type photosentizers in the treatment of neoplasm. The important precursors of tetraglycine phosphorus (Ⅲ) tetrabenzotrizazcorrole, N-(3, 4-dibromophenyl) glycine ethyl ester and N-(3, 4-dicyanophenyl) glycine ethyl ester are firstly synthesized, and the structure characterization of tetra-glycine phosphorus (Ⅲ) tetrabenzotrizazcorrole is investigated by using Hyperchem 5.1, Gaussian 98 programs and MNDO method. It has been found that among the three isomers of quadri-amino acetic acid radical phosphorus (Ⅲ) tetrabenzotrizazcorrole, only the isomers of 2, 24-position displacement are the stable ones and suited to be the good photosentizer for photodynamic therapy because they can form the hydrogen-bond in the molecule.