Synthesis, Characterization, Hirshfeld Surface Analysis, DFT Study and Molecular Docking of 1,3-Bis(4-chlorophenyl)-5-(4-chlorobenzyl)-1,3,5-triazinane

A new compound, 1,3-bis(4-chlorophenyl)-5-(4-chlorobenzyl)-1,3,5-triazinane, C22H20Cl3N3 (I), was synthesized, and its structure was determined by X-ray diffraction, along with various spectroscopic methods, UV-VIS, FT-IR, NMR 1H and 13C. The crystal belongs to the monoclinic system with a=7.1503 (5) angstrom; b=12.9506(10) angstrom; c=21.9709 (16) angstrom; beta=96.637(2)degrees and space group P21/c. Hirshfeld surface analysis and two-dimensional fingerprint plots were used to quantify the interatomic interactions present in the crystal. The molecular structure of (I) was determined by DFT calculations using the BP86-D functional and a TZP basis set. The geometry optimizations and vibrational frequencies were calculated, and Natural atomic orbital charges were investigated using NBO 6.0 program. The present work focuses on crystal structure analysis, spectroscopic investigations, and DFT calculations. The novel compound, 3-bis(4-chlorophenyl)-5-(4-chlorobenzyl)-1,3,5-triazinane (I), was synthesized and its crystal structure was determined using single-crystal X-ray diffraction and. It was fully characterized through FT-IR, UV-VIS, 1H and 13C NMR spectroscopic techniques. Additionally, complementary Hirshfeld surface analysis was conducted to examine interatomic interactions within the crystal. Furthermore, the compound's anti-breast cancer activity against Estrogen receptor alpha (ER alpha) and aromatase was evaluated, and binding affinities were assessed using molecular docking.image