Abstract
Chemical graph theory has been used to mathematically model the various physical and biological aspects of chemical substances. A mathematical formulation that may be applied to any graph and can characterise a molecule structure is known as a topological index or molecular descriptor. It is convenient and efficient to analyse the mathematical values and further research on various physical properties of a molecule based on these molecular descriptors. They provide useful alternatives to lengthy, expensive, and labour-intensive laboratory experiments. The topological indices can be used to predict the chemical structures, physicochemical properties, and biological activities using quantitative structure-activity relationships (QSARs) and quantitative structure-property relationships (QSPRs). In this study, the molecular descriptors of the Dodeca-benzo-circumcorenene compounds are derived based on their corresponding molecular structures. The computed indices are then compared graphically to study their relationship with the molecular structure and with each other..
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