A cyclotriveratrylene-based molecular cage forms hemicarceplexes that significantly increase the solubility of commercially available Sc3N@C80 in CDCl3. When incarcerated within the molecular cage, the two structural isomers of this metallofullerene, Sc3N@D5h-C80 and Sc3N@Ih-C80, displayed characteristic signals in both (1)H and (13)C NMR spectra, allowing direct identification of each isomer without the need to enrich the sample with (13)C atoms.