Description

4-[7-[4-[Bis(4-methoxyphenyl)amino]-2-fluorophenyl]-2,1,3-benzothiadiazol-4-yl]benzoic acid (CAS No. 2810129-80-5) is a high-purity organic compound with the molecular formula C₃₃H₂₄FN₃O₄S. This advanced chemical features a benzothiadiazole core functionalized with a fluorophenyl group and bis(4-methoxyphenyl)amino substituents, terminated by a benzoic acid moiety. Its intricate structure makes it particularly valuable for organic electronics, photovoltaics, and fluorescence-based research. With a molecular weight of 577.63 g/mol, this compound exhibits excellent thermal stability and optoelectronic properties, making it ideal for OLED materials, dye-sensitized solar cells (DSSCs), and molecular probe development. Provided as a >95% pure solid, it is rigorously tested via HPLC and NMR to ensure consistency for sensitive applications.

Properties

• CAS Number: 2810129-80-5
• Complexity: 853
• IUPAC Name: 4-[4-[2-fluoro-4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-2,1,3-benzothiadiazol-7-yl]benzoic acid
• InChI: InChI=1S/C33H24FN3O4S/c1-40-25-12-7-22(8-13-25)37(23-9-14-26(41-2)15-10-23)24-11-16-28(30(34)19-24)29-18-17-27(31-32(29)36-42-35-31)20-3-5-21(6-4-20)33(38)39/h3-19H,1-2H3,(H,38,39)
• InChI Key: LMKDJAZYIRREGO-UHFFFAOYSA-N
• Exact Mass: 577.14715559
• Molecular Formula: C33H24FN3O4S
• Molecular Weight: 577.6
• SMILES: COC1=CC=C(C=C1)N(C2=CC=C(C=C2)OC)C3=CC(=C(C=C3)C4=CC=C(C5=NSN=C45)C6=CC=C(C=C6)C(=O)O)F
• Topological: 113
• Monoisotopic Mass: 577.14715559
• Synonyms: DB-380462, 2810129-80-5, 4-[7-[4-[Bis(4-methoxyphenyl)amino]-2-fluorophenyl]-2,1,3-benzothiadiazol-4-yl]benzoic acid

Application

This compound serves as a key fluorescent dye in optoelectronic research due to its strong absorption and emission properties. It is used in OLED device fabrication as an electron-transport or emissive layer material. Researchers also employ it in solar cell studies to investigate charge transfer mechanisms in donor-acceptor systems.

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