Metal agents have made incredible strides in preclinical research and clinical applications in recent years, but their short emission/absorption wavelengths continue to be a barrier to their distribution, therapeutic action, visual tracking, and efficacy evaluation. Nowadays, the near-infrared window (NIR, 650-1700 nm) provides a more accurate imaging and treatment option. Thus, there has been ongoing research focusing on developing multifunctional NIR metal agents for imaging and therapy that have deeper tissue penetration. The design, characteristics, bioimaging, and therapy of NIR metal agents are covered in this overview of papers and reports published to date. To start with, we focus on describing the structure, design strategies, and photophysical properties of metal agents from the NIR-I (650-1000 nm) to NIR-II (1000-1700 nm) region, in order of molecular metal complexes (MMCs), metal-organic complexes (MOCs), and metal-organic frameworks (MOFs). Next, the biomedical applications brought by these superior photophysical and chemical properties for more accurate imaging and therapy are discussed. Finally, we explore the challenges and prospects of each type of NIR metal agent for future biomedical research and clinical translation.