Pyrene-4,5-dione and pyrene-4,5,9,10-tetraone are K-region oxidized derivatives of pyrene, which show interesting structural and electronic properties as well as useful application in organic electronic and optoelectronic devices. The single-crystal structures of pyrene and pyrene-4,5-dione have been published, but the crystallographic data of pyrene-4,5,9,10-tetraone has not. In this work, the single-crystal structure of pyrene-4,5,9,10-tetraone has been clearly elucidated for the first time, and the detailed crystallographic properties were analyzed and discussed in comparison with those of pyrene and pyrene-4,5-dione. Various noncovalent interactions taking place within the supramolecular assemblies that exist in the crystal packing of these compounds were studied by Hirshfeld surface analysis and density functional theory (DFT) calculations. Our joint experimental and computational analyses provide fundamental understanding of the electron density properties, interaction energies, and frontier molecular orbital (FMO) properties for these pyrene systems and establish correlations of these properties with diverse supramolecular assembling motifs.

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Direct interaction of diaminomaleonitrile with model in situ generated nitrile imine 1,3-dipoles resulted in a direct synthesis of the corresponding 5,5'-bi (1,2,4-triazoles). A plausible mechanism is advanced for this new preparative route.

A series of anthraquinodimethane (AQ) derivatives substituted with sterically hindered arene groups, including pyrene, tetraphenylethene (TPE), and anthracene, was successfully synthesized through Suzuki–Miyaura cross‐coupling reactions under optimized conditions. The molecular structures of these aryl‐substituted AQs were determined by single‐crystal X‐ray diffraction (XRD) analysis, while their electrochemical and electronic properties were investigated by cyclic voltammetric (CV), UV/Vis absorption, and fluorescence spectroscopic analyses. Our studies provide an in‐depth understanding of the structure‐property relationships for sterically hindered aryl‐AQ systems. Interesting aggregation‐induced emission (AIE) properties for tetrapyrenyl‐ and tetra(TPE)‐substituted AQs were further disclosed, based on which the applicability of these compounds as highly sensitive fluorescent probes for nitroaromatic explosives such as 2,4,6‐trinitrotoluene (TNT) was demonstrated.