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The complex di(p-methylbenzyl) (dibromo)(4,7-diphenyl-1,10-phenanthroline) tin (IV) complex (B1) was synthesized and characterized. For the theoretical investigation, we used DFT. With the help of the Multiwfn software package, topological analysis and RDG were calculated. A very low energy gap (2.3 eV) was observed in the HOMO-LUMO analysis. Nucleophilic and electrophilic attacking sites are confirmed using the MEP study. In a single crystal, analysis confirmed the octahedral shape and monoclinic space group. The intramolecular hydrogen was formed through the C—H—Br. The tin atom is in a uniform octahedral shape, which can be seen in the XRD of the complex B1. The Vero and Hela cell lines are used for anticancer and cytotoxic activities. Our synthesized complex shows better activity against Vero and Hela cell lines when compared to cisplatin.