Description

2,5-Bis(2-butyloctyl)-3,6-bis(5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl)pyrrolo[3,4-c]pyrrole-1,4(2H,5H)-dione (CAS: 1793071-06-3) is a high-purity, advanced organic compound with the molecular formula C₅₀H₇₈B₂N₂O₆S₂. This structurally complex molecule features a pyrrolo[3,4-c]pyrrole-1,4-dione core functionalized with thiophene and dioxaborolane groups, offering unique electronic and optoelectronic properties. The 2-butyloctyl side chains enhance solubility in organic solvents, making it ideal for solution-processing applications. This compound is meticulously synthesized and purified to ensure consistency for research and industrial use, with applications in organic electronics, polymer chemistry, and materials science. Packaged under inert conditions to maintain stability, it is suitable for sensitive experimental protocols.

Properties

• CAS Number: 1793071-06-3
• Complexity: 1470
• IUPAC Name: 2,5-bis(2-butyloctyl)-1,4-bis[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-thienyl]pyrrolo[3,4-c]pyrrole-3,6-dione
• InChI: InChI=1S/C50H78B2N2O6S2/c1-13-17-21-23-27-35(25-19-15-3)33-53-43(37-29-31-39(61-37)51-57-47(5,6)48(7,8)58-51)41-42(45(53)55)44(38-30-32-40(62-38)52-59-49(9,10)50(11,12)60-52)54(46(41)56)34-36(26-20-16-4)28-24-22-18-14-2/h29-32,35-36H,13-28,33-34H2,1-12H3
• InChI Key: HVGWRLLVLLUEGT-UHFFFAOYSA-N
• Exact Mass: 888.5487409
• Molecular Formula: C50H78B2N2O6S2
• Molecular Weight: 888.9
• SMILES: B1(OC(C(O1)(C)C)(C)C)C2=CC=C(S2)C3=C4C(=C(N(C4=O)CC(CCCC)CCCCCC)C5=CC=C(S5)B6OC(C(O6)(C)C)(C)C)C(=O)N3CC(CCCC)CCCCCC
• Topological: 134
• Monoisotopic Mass: 888.5487409
• Synonyms: 1793071-06-3, 2,5-Bis(2-butyloctyl)-3,6-bis(5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl)pyrrolo[3,4-c]pyrrole-1,4(2H,5H)-dione, 2,5-Bis(2-butyloctyl)-2,5-dihydro-3,6-bis[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-thienyl]pyrrolo[3,4-c]pyrrole-1,4-dione

Application

This compound is primarily used as a key monomer or intermediate in the synthesis of conjugated polymers and small molecules for organic electronics, such as organic photovoltaics (OPVs) and organic field-effect transistors (OFETs). Its boronate ester functional groups enable efficient Suzuki-Miyaura cross-coupling reactions, facilitating the construction of extended π-conjugated systems. Researchers also explore its potential in designing near-infrared (NIR) absorbing materials and as a building block for advanced optoelectronic devices.

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