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Endohedral metallofullerenes (EMFs) are excellent carriers of rare‐earth element (REE) ions in biomedical applications because they preclude the release of toxic metal ions. However, existing approaches to synthesize water‐soluble EMF derivatives yield mixtures that inhibit precise drug design. Here we report the synthesis of metallobuckytrio (MBT), a three‐buckyball system, as a modular platform to develop structurally defined water‐soluble EMF derivatives with ligands by choice. Demonstrated with PEG ligands, the resulting water‐soluble MBTs show superb biocompatibility. The Gd MBTs exhibit superior T1 relaxivity than typical Gd complexes, potentially superseding current clinical MRI contrast agents in both safety and efficiency. The Lu MBTs generated reactive oxygen species upon light irradiation, showing promise as photosensitizers. With their modular nature to incorporate other ligands, we anticipate the MBT platform to open new paths towards bio‐specific REE drugs. [ABSTRACT FROM AUTHOR]

Contrast Agents, Endohedral Fullerenes, Rare Earth Compounds, Supramolecular Chemistry, Synthesis Design Keywords: Contrast Agents; Endohedral Fullerenes; Rare Earth Compounds; Supramolecular Chemistry; Synthesis Design EN Contrast Agents Endohedral Fullerenes Rare Earth Compounds Supramolecular Chemistry Synthesis Design 1 1 1 01/11/23 20230116 NES 230116 B Fullerenes b . In their Research Article (e202211704), Jianyuan Zhang et al. report the synthesis of metallobuckytrio (MBT), a three-buckyball system, as a modular platform for a family of structurally defined metallofullerene derivatives that can safely carry rare-earth elements. [Extracted from the article]