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Small-Molecule NIR-II Probes for Biological Imaging: A Four-Dimensional Design Framework.

Wenxiao Wu¹, Yi Zheng¹, Shangfeng Wang¹

¹Department of Chemistry, College of Smart Materials and Future Energy, New Cornerstone Science Laboratory, State Key Laboratory of Molecular Engineering of Polymers, Shanghai Key Laboratory of Molecular Catalysis and Innovative Materials and iChem, Shanghai Wusong Laboratory of Materials Science, Fudan University, Shanghai 200433, China.

Accounts of Chemical Research

|July 14, 2026

Summary

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Researchers developed a molecular engineering framework (OMDS) to create advanced near-infrared II (NIR-II) probes for enhanced bioimaging. This approach balances optical performance, multiplexing, delivery, and specificity for reliable biomedical applications.

Area of Science:

Biomedical Imaging
Chemical Biology
Optical Engineering

Background:

The second near-infrared (NIR-II) window (1000-2000 nm) offers deep tissue penetration and low autofluorescence for optical bioimaging.
Small-molecule fluorophores are key for translating NIR-II advantages into biological discovery.
Developing reliable NIR-II probes requires balancing optical performance, multiplexing, in vivo delivery, and biological specificity.

Purpose of the Study:

To present a molecular engineering framework (OMDS) for designing advanced NIR-II probes.
To guide the development of application-ready NIR-II molecular probes for biomedical imaging and chemical biology.
To address challenges in balancing multiple performance requirements for NIR-II fluorophores.

Main Methods:

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Optimizing optical performance by controlling electronic structure and aggregation behavior for red shift and brightness.

Spectral engineering of lanthanide complexes for excitation-encoded imaging and ratiometric sensing.

Molecular design principles for improving in vivo delivery, including tuning charge, hydrophilicity, and scaffold size.

Chemigenetic strategies integrating fluorophore photophysics with genetic targeting for selective labeling.

Main Results:

Established strategies for balancing brightness and red shift in NIR-II fluorophores.
Demonstrated enhanced multiplexed capability using spectral engineering of lanthanide complexes.
Highlighted design principles for programmable pharmacokinetics and favorable biological transport.
Integrated tunable photophysics with genetic targeting for precise biological sensing.

Conclusions:

The OMDS framework links fluorophore structure to NIR-II optical behavior and biological performance.
This molecular design perspective facilitates the creation of next-generation NIR-II probes.
The developed probes are reliable and application-ready for biomedical imaging and chemical biology.