本文描述了单核和三核铱(III)复合物的细胞器特异性定位及其在细胞内的光动力行为，强调了它们的结构-活性关系。 IrA2 和 IrB2 配合物均具有一对源自单核有机金属铱 (III) 配合物 IrA1 和 IrB1 的 -CHO 部分的苯基苯并噻唑，可螯合 IrCp*Cl (Cp* = 1,2,3,4,5-五甲基环戊二烯）得到三核配合物 IrA3 和 IrB3。通过时间相关的密度泛函理论研究获得了对复合物光物理和电化学参数的深入了解。发现合成的复合物 IrA2、IrA3、IrB2 和 IrB3 对人 MCF7 乳腺癌细胞无毒。然而，使用 LED 光对复合物进行光激发可以有效触发细胞内活性氧 (ROS) 的产生，从而导致细胞死亡。此外，为了检查 IrA2 和 IrB2 的细胞器特异性定位，我们观察到这两种复合物都可以选择性地定位于内质网。相反，三核 IrA3 和 IrB3 在细胞核中积累。使用 LED 光激发复合物可以有效触发细胞内活性氧 (ROS) 的产生，导致细胞死亡。

The organelle-specific localization of mononuclear and trinuclear iridium(III) complexes and their photodynamic behavior within the cells are described herein, emphasizing their structure-activity relationship. Both the IrA2 and IrB2 complexes possess a pair of phenyl-benzothiazole derived from the -CHO moieties of mononuclear organometallic iridium(III) complexes IrA1 and IrB1, which chelates IrCp*Cl (Cp* = 1,2,3,4,5-pentamethylcyclopentadiene) to afford trinuclear complexes IrA3 and IrB3. Insights into the photophysical and electrochemical parameters of the complexes were obtained by a time-dependent density functional theory study. The synthesized complexes IrA2, IrA3, IrB2, and IrB3 were found to be nontoxic to human MCF7 breast carcinoma cells. However, the photoexcitation of complexes using LED light could effectively trigger intracellular reactive oxygen species (ROS) generation, leading to cell death. Furthermore, to check the organelle-specific localization of IrA2 and IrB2, we observed that both complexes could selectively localize in the endoplasmic reticulum. In contrast, trinuclear IrA3 and IrB3 accumulate in the nuclei. The photoexcitation of complexes using LED light could effectively trigger intracellular reactive oxygen species (ROS) generation, leading to cell death.