Abstract The modified symmetric division deg (MSD) index of a graph G is precisely defined as MSD ( G ) = ∑ j ∼ k 1 2 d j d k + d k d j , where d j and d k represent the degrees of j and k respectively. In this paper, we present precise bounds for the modified symmetric division deg index, expressed in the relation to the minimum and maximum degrees, the order and size of the graph, the number of pendant vertices and the minimum degree of a non-pendant vertex, the forgotten topological index, the modified second Zagreb index. We determine the upper bounds for the modified symmetric division deg index of unicyclic, bicyclic and k-cyclic graphs. Moreover, upon analyzing the modified symmetric division deg index, we observe its correlation with other well-known indices and its chemical applicability on the molecular graphs of octane isomers. At the end, we find the chemical applicability of the modified symmetric division deg index on benzenoid hydrocarbons and observe that the modified symmetric division deg index has a very strong correlation with the physical properties of benzenoid hydrocarbons.
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