As Aggregation‐Induced Emission Meets with Noncovalent Conformational Locks: Subtly Regulating NIR‐II Molecules for Multimodal Imaging‐Navigated Synergistic Therapies

Abstract Phototheranostics is growing into a sparking frontier in disease treatment. Developing single molecular species synchronously featured by powerful absorption capacity, superior second near‐infrared (NIR‐II) fluorescence and prominent photothermal conversion ability is highly desirable for phototheranostics, yet remains formidably challenging. In this work, we propose a molecular design philosophy that the integration of noncovalent conformational locks (NoCLs) with aggregation‐induced emission (AIE) in a single formulation is able to boost multiple photophysical properties for efficient phototheranostics. The introduction of NoCLs skeleton with conformation‐locking feature in the center of molecular architecture indeed elevates the structural planarity and rigidity, which simultaneously promotes the absorption capacity and bathochromic‐shifts the emission wavelength centered in NIR‐II region. Meanwhile, the AIE tendency mainly originated from flexibly propeller‐like geometry at the ends of molecular architecture eventually endows the molecule with satisfactory emission intensity and photothermal conversion in aggregates. Consequently, by utilizing the optimized molecule, unprecedented performance on NIR‐II fluorescence‐photoacoustic‐photothermal trimodal imaging‐guided photothermal‐chemo synergistic therapy is demonstrated by the precise tumor diagnosis and complete tumor ablation.