Description

4,8-Bis(5-bromo-4-(2-ethylhexyl)thiophen-2-yl)benzo[1,2-c:4,5-c’]bis[1,2,5]thiadiazole (CAS No. 1401018-41-4) is a high-purity, brominated thiophene-based conjugated organic compound with the molecular formula C₃₀H₃₆Br₂N₄S₄. This advanced material features a rigid benzo[1,2-c:4,5-c’]bis[1,2,5]thiadiazole core flanked by two 2-ethylhexyl-substituted bromothiophene units, designed for exceptional π-conjugation and electronic properties. With a molecular weight of 740.73 g/mol, it is particularly valuable in organic electronics research, including organic photovoltaics (OPVs) and field-effect transistors (OFETs). The compound’s extended aromatic system and bromine substituents make it an excellent candidate for further functionalization via cross-coupling reactions. Supplied as a crystalline solid with >95% purity (HPLC), it is rigorously characterized by ¹H/¹³C NMR, mass spectrometry, and elemental analysis. Store under inert atmosphere at -20°C for optimal stability.

Properties

• CAS Number: 1401018-41-4
• Complexity: 783
• IUPAC Name: 2,8-bis[5-bromo-4-(2-ethylhexyl)-2-thienyl]-5lambda4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene
• InChI: InChI=1S/C30H36Br2N4S4/c1-5-9-11-17(7-3)13-19-15-21(37-29(19)31)23-25-27(35-39-33-25)24(28-26(23)34-40-36-28)22-16-20(30(32)38-22)14-18(8-4)12-10-6-2/h15-18H,5-14H2,1-4H3
• InChI Key: XMGJYTFXEYNZAA-UHFFFAOYSA-N
• Exact Mass: 740.01691
• Molecular Formula: C30H36Br2N4S4
• Molecular Weight: 740.7
• SMILES: CCCCC(CC)CC1=C(SC(=C1)C2=C3C(=C(C4=NSN=C24)C5=CC(=C(S5)Br)CC(CC)CCCC)N=S=N3)Br
• Topological: 136
• Monoisotopic Mass: 738.01896
• Synonyms: 4,8-bis(5-bromo-4-(2-ethylhexyl)thiophen-2-yl)benzo[1,2-c:4,5-c’]bis[1,2,5]thiadiazole, 1401018-41-4, 2,8-bis[5-bromo-4-(2-ethylhexyl)thiophen-2-yl]-5lambda4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene, BS-45136, F77193, 4,8-Bis[5-bromo-4-(2-ethylhexyl)-2-thienyl]-242-benzo[1,2-c:4,5-cbis[1,2,5]thiadiazole

Application

This compound serves as a key building block in the synthesis of low-bandgap conjugated polymers for organic solar cells, enabling efficient light absorption in the visible to near-infrared spectrum. Its brominated thiophene units facilitate polymerization via Stille or Suzuki coupling reactions to create donor-acceptor copolymers. Researchers utilize it as an electron-deficient monomer to tune HOMO-LUMO levels in organic semiconductor design. The 2-ethylhexyl side chains enhance solubility while maintaining close π-π stacking for charge transport.

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