Carbon nanotubes (CNTs) are carbon clusters (polymers) with huge molecular weight and have been the central material in the field of nanomaterials science and nanotechnology because of their remarkable electronic, thermal, mechanical, optical, and electrical properties. In this review article, we first focus on the formation of self-assembled CNT superstructures and spontaneous conductive CNT-honeycomb structure formation from CNT/long-chain ammonium lipids by simple solvent casting. We also summarized our recent studies on specific molecular interactions and recognition at single-walled carbon nanotube surfaces and CNT chirality recognition using specific polymers. For such studies, the key issue is to develop a methodology to solubilize/disperse them in solvent because as-synthesized CNTs form tightly bundled structures as a result of their strong van der Waals interactions and are insoluble in many solvents. For the analysis of molecules and CNT surfaces, the introduction of thermodynamic treatment and an HPLC method using CNT-coated silica as a stationary phase was powerful.