The invention provides a heptamethine indocyanine dye as well as a preparation method and an application thereof, and belongs to the technical field of fine chemical engineering. The heptamethine indocyanine dye provided by the invention has a structure as shown in a formula 1, has strong near-infrared absorption in a near-infrared region, and has good light stability and photo-thermal conversion efficiency, and the photo-thermal conversion rate and photo-thermal stability of the heptamethine indocyanine dye are obviously improved compared with indocyanine green. Meanwhile, the heptamethine indocyanine dye provided by the invention has a good fluorescence property. The heptamethine indocyanine dye disclosed by the invention belongs to small organic molecules, has low cytotoxicity and multiple chemical sites, and is easy to further design and synthesize functional molecules; and has good biocompatibility, is easy to remove in a living body, has a clear biodegradation pathway, and can be applied to the fields of biomarkers, optical imaging, photo-thermal imaging, photo-acoustic imaging, photodynamic therapy and photo-thermal therapy.