With anthracene as raw material, three novel nucleating agents AMH, AMHD and AGMA of anthracene series compounds were synthesized. Thermal stability of them was individually investigated by using thermogravimetric analysis (TGA). X-ray diffraction (XRD) and polarized light microscopy (PLM) characterized the crystalline morphology of modified isotactic polypropylenes (iPP). The crystallization behavior of iPP was studied with the aid of differential scanning calorimetry (DSC). The mechanical properties of iPP were also tested. The results manifested that AMHD and AGMA could both reinforce nucleation of α-crystalline iPP, while AMH could induce the production of β-iPP. Not only did these three nucleating agents enhance the crystallization temperature (Tc) and crystallinity (Xc) of iPP effectively, but they also improved the mechanical properties of iPP, which the Xc of iPP/AMHD raised by 3.75%. Compared with pure iPP, the impact strength of iPP/PHD increased by 5.60 kJ/m2, while the tensile strength of iPP/AMHD by 18.02%, and the flexural strength of iPP/AMHD was up to 53.22 MPa.