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In the present study, an Au(III) complex of caffeine (CA) and nicotinamide (NA) was synthesized under reflux conditions. The structural characterization of the complex was investigated by using physico-chemical, spectral methods (UV/Vis, LC-MS, FT-IR, 1 H and 13 C NMR, XRD) and thermal analysis. The spectroscopic results of mixed ligand complex of CA and NA with the Au(III) suggested that N9 and N1 atoms of the ligands are coordinated to gold ion. Based on spectral and magnetic moment measurements, the complex was identified as in square-planar structure. From these analyses, it is predicted that the complex has the form of [Au(CA)2(NA)2]Cl3.2H2O.