2-[2-(6,13-Dihexyl-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaen-2-yl)-4,5-dioxo-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl]-6,13-dihexyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• 英文名称: 2-[2-(6,13-Dihexyl-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaen-2-yl)-4,5-dioxo-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl]-6,13-dihexyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone
• 英文别名: 2-[2-(6,13-dihexyl-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaen-2-yl)-4,5-dioxo-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl]-6,13-dihexyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone
• 化学式: C₆₀H₅₈N₆O₁₀S₂
• 分子量: 1087.3
• InChiKey: RYRWLPFUMRRRSC-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  12.5
• 重原子数：
  78
• 可旋转键数：
  22
• 环数：
  11.0
• sp3杂化的碳原子比例：
  0.4
• 拓扑面积：
  266
• 氢给体数：
  0
• 氢受体数：
  14

文献信息

• COUPLED HETEROARYL COMPOUNDS VIA REARRANGEMENT OF HALOGENATED HETEROAROMATICS FOLLOWED BY OXIDATIVE COUPLING (ELECTRON WITHDRAWING GROUPS)
  申请人：Getmanenko Yulia A.

  公开号：US20140221664A1

  公开（公告）日：2014-08-07

  The inventions disclosed and described herein relate to new and efficient generic methods for making a wide variety of compounds having HAr—Z-Har tricyclic cores, wherein HAr is an optionally substituted five or six membered heteroaryl ring, and Hal is a halogen, and Z is a bridging radical, such as S, Sc, NR 5 , C(O), C(O)C(O), Si(R 5 ) 2 , SO, SO 2 , PR 5 , BR 5 , C(R 5 ) 2 or P(O)R 5 and both HAr are covalently bound to one another. The synthetic methods employ a “Base-Catalyzed Halogen Dance” reaction to prepare a metallated compound comprising a five or six membered heteroaryl ring comprising a halogen atom, and then oxidatively coupling the reactive intermediate compound. The compounds of Formula (II) and/or oligomer or polymers comprising repeat units having Formula (II) can be useful for making semi-conducting materials, and/or electronic devices comprising those materials. Acyl compounds can be prepared. Heteroarylene substituents can be used. The core tricyclic core can be coupled to itself. The Z group also can be strong electron-withdrawing groups such as C═C(CN) 2 or [C═C(CN) 2]2 . Organic electronic devices can be made including field-effect transistors. Formula (II).

  本文所披露和描述的发明涉及制备具有HAr-Z-Har三环核的多种化合物的新型高效通用方法，其中HAr是可选取代的五元或六元杂环芳基环，Hal是卤素，Z是桥接基团，例如S、Sc、NR5、C（O）、C（O）C（O）、Si（R5）2、SO、SO2、PR5、BR5、C（R5）2或P（O）R5，且两个HAr均以共价键相连。合成方法利用“碱催化卤素舞蹈”反应制备包含卤素原子的五元或六元杂环芳基环的金属化合物，并通过氧化偶联反应中间体化合物。式（II）的化合物和/或具有式（II）重复单元的寡聚物或聚合物可用于制备半导体材料和/或包含这些材料的电子器件。可以制备酰基化合物。可以使用杂芳基取代基。核心三环核可以与自身耦合。Z基团也可以是强电子提取基团，例如C═C（CN）2或[C═C（CN）2]2。可以制备有机电子器件，包括场效应晶体管。式（II）。