Synthesis, Crystal Structure and Theoretical Calculation of 1,1',5,5'-Tetramethyl-2,2'-diphenyl-4,4'-[i-phenylene-bis(methylidynenitrilo)] di-1H-pyrazol-3(2H)-one

1,1',5,5'-Tetramethy1-2,2'-diphenyl-4,4'-i-phenylenebis(methylidynenitrilo)]di1H-pyrazol-3(2H)-one was synthesized and characterized by X-ray single-crystal diffraction analysis. The crystal crystallizes in monoclinic, space group P21/c with a = 6.1375(1), b =24.6571(4), c = 17.7487(3)(A), β = 94.781(1)°, V= 2676.62(8)(A)3, C30H28N6O2, Mr= 504.58, Z = 4,Dc = 1.252 g/cm3, F(000) = 1064, μ = 0.081 mm-1, R = 0.0463 and wR = 0.1153 (I ＞ 2σ(Ⅰ)).Theoretical studies of the title compound were carried out by density functional theory (DFT) BLYP method, using ADF program package. It indicates that N(26) and N(41) are active sites of the title compound.