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Atomfair 2,2′-(((12,13-Bis(2-butyloctyl)-3,9-dinonyl-12,13-dihydro-[1,2,5]thiadiazolo[3,4-e]thieno[2”,3”:4′,5′]thieno[2′,3′:4,5]pyrrolo[3,2-g]thieno[2′,3′:4,5]thieno[3,2-b]indole-2,10-diyl)bis(methanylylidene))bis(5,6-dichloro-3-oxo-2,3-dihydro-1H-indene-2,1-diylidene))dimalononitrile C86H94Cl4N8O2S5 CAS 2598965-39-8

2,2′-(((12,13-Bis(2-butyloctyl)-3,9-dinonyl-12,13-dihydro-[1,2,5]thiadiazolo[3,4-e]thieno[2”,3”:4′,5′]thieno[2′,3′:4,5]pyrrolo[3,2-g]thieno[2′,3′:4,5]thieno[3,2-b]indole-2,10-diyl)bis(methanylylidene))bis(5,6-dichloro-3-oxo-2,3-dihydro-1H-indene-2,1-diylidene))dimalononitrile (CAS: 2598965-39-8) is a highly specialized organic compound with the molecular formula C86H94Cl4N8O2S5. This complex, multi-ring fused structure features thiadiazolo, thieno, pyrrolo, and indole moieties, making it a unique candidate for advanced materials research. The presence of electron-withdrawing malononitrile and dichloroindenone groups suggests potential applications in organic electronics, such as organic photovoltaics (OPVs) or organic field-effect transistors (OFETs). The extended π-conjugated system and carefully engineered side chains (2-butyloctyl and nonyl groups) are designed to optimize solubility and thin-film morphology. This high-purity material is supplied with comprehensive analytical data (HPLC, NMR, MS) to ensure reproducibility in your research.

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Description

2,2′-(((12,13-Bis(2-butyloctyl)-3,9-dinonyl-12,13-dihydro-[1,2,5]thiadiazolo[3,4-e]thieno[2”,3”:4′,5′]thieno[2′,3′:4,5]pyrrolo[3,2-g]thieno[2′,3′:4,5]thieno[3,2-b]indole-2,10-diyl)bis(methanylylidene))bis(5,6-dichloro-3-oxo-2,3-dihydro-1H-indene-2,1-diylidene))dimalononitrile (CAS: 2598965-39-8) is a highly specialized organic compound with the molecular formula C86H94Cl4N8O2S5. This complex, multi-ring fused structure features thiadiazolo, thieno, pyrrolo, and indole moieties, making it a unique candidate for advanced materials research. The presence of electron-withdrawing malononitrile and dichloroindenone groups suggests potential applications in organic electronics, such as organic photovoltaics (OPVs) or organic field-effect transistors (OFETs). The extended π-conjugated system and carefully engineered side chains (2-butyloctyl and nonyl groups) are designed to optimize solubility and thin-film morphology. This high-purity material is supplied with comprehensive analytical data (HPLC, NMR, MS) to ensure reproducibility in your research.

Properties

  • CAS Number: 2598965-39-8
  • Complexity: 3070
  • IUPAC Name: 2-[(2Z)-2-[[3,27-bis(2-butyloctyl)-23-[(Z)-[5,6-dichloro-1-(dicyanomethylene)-3-oxo-indan-2-ylidene]methyl]-8,22-di(nonyl)-6,10,15,20,24-pentathia-3,14,16,27-tetrazaoctacyclo[16.9.0.02,12.04,11.05,9.013,17.019,26.021,25]heptacosa-1(18),2(12),4(11),5(9),7,13,16,19(26),21(25),22-decaen-7-yl]methylene]-5,6-dichloro-3-oxo-indan-1-ylidene]propanedinitrile
  • InChI: InChI=1S/C86H94Cl4N8O2S5/c1-7-13-19-23-25-27-31-37-55-67(43-61-69(53(45-91)46-92)57-39-63(87)65(89)41-59(57)79(61)99)101-85-77-83(103-81(55)85)71-73-74(96-105-95-73)72-76(75(71)97(77)49-51(33-17-11-5)35-29-21-15-9-3)98(50-52(34-18-12-6)36-30-22-16-10-4)78-84(72)104-82-56(38-32-28-26-24-20-14-8-2)68(102-86(78)82)44-62-70(54(47-93)48-94)58-40-64(88)66(90)42-60(58)80(62)100/h39-44,51-52H,7-38,49-50H2,1-6H3/b61-43-,62-44-
  • InChI Key: PDDSFKXFIQTCTE-ZANQYWCJSA-N
  • Exact Mass: 1572.482791
  • Molecular Formula: C86H94Cl4N8O2S5
  • Molecular Weight: 1573.9
  • SMILES: CCCCCCCCCC1=C(SC2=C1SC3=C2N(C4=C3C5=NSN=C5C6=C4N(C7=C6SC8=C7SC(=C8CCCCCCCCC)/C=C/9C(=O)C1=CC(=C(C=C1C9=C(C#N)C#N)Cl)Cl)CC(CCCCCC)CCCC)CC(CCCCCC)CCCC)/C=C/1C(=O)C2=CC(=C(C=C2C1=C(C#N)C#N)Cl)Cl
  • Topological: 306
  • Monoisotopic Mass: 1570.485741
  • Synonyms: 2,2′-(((12,13-Bis(2-butyloctyl)-3,9-dinonyl-12,13-dihydro-[1,2,5]thiadiazolo[3,4-e]thieno[2”,3”:4′,5′]thieno[2′,3′:4,5]pyrrolo[3,2-g]thieno[2′,3′:4,5]thieno[3,2-b]indole-2,10-diyl)bis(methanylylidene))bis(5,6-dichloro-3-oxo-2,3-dihydro-1H-indene-2,1-diylidene))dimalononitrile, 2598965-39-8, (2,2′-((2z,2’z)-((12,13-bis(2-butyloctyl)-3,9-dinonyl-12,13-dihydro-[1,2,5]thiadiazolo[3,4-e]thieno[2”,3”:4′,5′]thieno[2′,3′:4,5]pyrrolo[3,2-g]thieno[2′,3′:4,5]thieno[3,2-b]indole-2,10-diyl)bis(methaneylylidene))bis(5,6-dichloro-3-oxo-2,3-dihydro-1h-indene-2,1-diylidene))dimalononitrile)

Application

This compound is primarily investigated as a non-fullerene acceptor (NFA) material for organic solar cells due to its broad absorption spectrum and suitable energy levels. Researchers are exploring its use in bulk heterojunction photovoltaic devices to improve power conversion efficiencies. The molecule’s extended conjugation and carefully tuned side chains make it a candidate for studying structure-property relationships in organic semiconductors. Its unique heterocyclic architecture may also find applications in organic light-emitting diodes (OLEDs) or as a photodetector material.

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Disclaimer

Intended Use & Restrictions

This product is sold exclusively for laboratory research, analytical testing, or non-commercial purposes.

  • Strictly prohibited: Resale, repackaging, or formulation into commercial products.
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