Hypercubane was first proposed in 2014 by Pichierri and studied computationally by density functional theory.

To facilitate the future hypercubane spectroscopic identification chemical shifts for both 13C and 1H NMR-active nuclei have been calculated by Pichierri.

[1] Two years later, in 2016, studying the pyrolysis of hypercubane by means of tight-binding molecular dynamics simulations, Maslov and Katin demonstrated that hypercubane possessed high thermal stability comparable with the classic cubane C8H8.

[2] It was shown that hypercubane lifetime at room temperature tended to infinity.

Among the possible hypercubane decomposition products at high temperatures (more than 1000 K) one can observe polycyclic airscrew-like hydrocarbon C34H18 based on three combined graphene fragments passivated by hydrogen atoms and three isolated acetylene molecules.