Fig. 1: Our target chemical space of TPP derivatives. | Communications Chemistry

Fig. 1: Our target chemical space of TPP derivatives.

From: A semi-automated material exploration scheme to predict the solubilities of tetraphenylporphyrin derivatives

Fig. 1

a MOLSPACE contains ACCESSIBLE (n = ~10) and GENERATED (n = ~6k). b GENERATED molecules are generated by three simple reactions: Reaction 1; amid formation, reaction 2; esterification, and reaction 3; Williamson ether synthesis. c Mapping molecular groups over principal components (PC 1–3; contribution rate: 0.74) for all molecules with tetraphenylporphyrin (TPP) in PubChem. TPP-para group includes any TPP derivatives with at least one para-substitution to any phenyl group referred from PubChem.

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