Based on the diesel surrogate fuel (n-heptane and toluene), we develop a new kinetic mechanism of diesel surrogate fuel included polycyclic aromatic hydrocarbon (PAHs) formation and growth of up to five aromatic rings. The new mechanism included 153 species and 697 reactions. We compare it with various experimental data available in the literature including shock tube, n-heptane premixed flames and homogeneous charge compression ignition(HCCI) engine, and the results show the good performance for HCCI combustion prediction by this new mechanism. The presented mechanism can be used as the basis for further reductions and applied the combustion and emission simulation by coupling chemical reaction kinetics model with computational fluid dynamics model in internal combustion engines.