2,5,8-tris(5-hexyl-2-thienyl)benzo[1,2-b:3,4-b':5,6-b'']trithiophene | 655249-05-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 双噻吩和低聚噻吩
• 英文名称: 2,5,8-tris(5-hexyl-2-thienyl)benzo[1,2-b:3,4-b':5,6-b'']trithiophene
• 英文别名: Benzo[1,2-b:3,4-ba(2):5,6-ba(2)a(2)]trithiophene, 2,5,8-tris(5-hexyl-2-thienyl)-；4,9,14-tris(5-hexylthiophen-2-yl)-3,8,13-trithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaene
• CAS: 655249-05-1
• 化学式: C₄₂H₄₈S₆
• 分子量: 745.239
• InChiKey: MEWDWGPXPOUESB-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  17.6
• 重原子数：
  48
• 可旋转键数：
  18
• 环数：
  7.0
• sp3杂化的碳原子比例：
  0.43
• 拓扑面积：
  169
• 氢给体数：
  0
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  2-正己基噻吩 在 N-溴代丁二酰亚胺(NBS) 、 正丁基锂 作用下， 以 四氢呋喃 、 正己烷 、 N,N-二甲基甲酰胺 为溶剂， 反应 27.0h， 生成 2,5,8-tris(5-hexyl-2-thienyl)benzo[1,2-b:3,4-b':5,6-b'']trithiophene
  参考文献：
  名称：

  Planarized Star-Shaped Oligothiophenes with Enhanced π-Electron Delocalization

  摘要：

  [GRAPHICS]Planarized star-shaped oligothiophenes 1 have been synthesized by connecting short-chain oligothiophenes on a benzo[1,2-b:3,4-b':5,6-b"]-trithiophene central core. Their electrochemical and optical properties have been characterized by cyclic voltammetry and UV-visible spectroscopy, respectively. These results associated with theoretical calculations show the advantage of benzotrithiophene as a central core in terms of pi-electron delocalization.

  DOI：

  10.1021/ol0362764

文献信息

• METHOD FOR PRODUCING AROMATIC COMPOUND
  申请人：Kuwabara Hirokazu

  公开号：US20100137617A1

  公开（公告）日：2010-06-03

  Disclosed is a method for producing an aromatic compound represented by the general formula (2) below, which is characterized in that a compound represented by the general formula (1) below is reacted with a sulfur compound (at least one member selected from the group consisting of sulfur, hydrogen sulfide, metal hydrosulfides and metal sulfides) or a selenium compound. (In the formula (1), R 1 represents a hydrogen atom, a halogen atom, a hydroxyl group, a cyano group, a nitro group, an ester group, an optionally substituted alkyl group having 1-18 carbon atoms or the like; R 2 represents a halogen atom; R 3 represents a hydrogen atom, C≡C—R 1 or R 2 ; and n represents an integer of 0-4. When n is not less than 2, R 3 's may be the same as or different from each other.) (In the formula (2), R 1 , R 3 and n are as defined in the formula (1); and X represents a sulfur atom or a selenium atom.)

  公开了一种生产下式（2）所表示的芳香化合物的方法，其特征在于将下式（1）所表示的化合物与硫化物（从硫、氢硫化物、金属氢硫化物和金属硫化物组成的群体中选择至少一种）或硒化物反应。（在式（1）中，R1表示氢原子、卤素原子、羟基、氰基、硝基、酯基、有1-18个碳原子的可选取代烷基或类似物；R2表示卤素原子；R3表示氢原子、C≡C—R1或R2；n表示0-4的整数。当n不小于2时，R3可以相同也可以不同。）（在式（2）中，R1、R3和n如式（1）所定义；X表示硫原子或硒原子。）
• US9073938B2
  申请人：——

  公开号：US9073938B2

  公开（公告）日：2015-07-07
• Planarized Star-Shaped Oligothiophenes with Enhanced π-Electron Delocalization
  作者：Yohann Nicolas、Philippe Blanchard、Eric Levillain、Magali Allain、Nicolas Mercier、Jean Roncali

  DOI：10.1021/ol0362764

  日期：2004.1.1

  [GRAPHICS]Planarized star-shaped oligothiophenes 1 have been synthesized by connecting short-chain oligothiophenes on a benzo[1,2-b:3,4-b':5,6-b"]-trithiophene central core. Their electrochemical and optical properties have been characterized by cyclic voltammetry and UV-visible spectroscopy, respectively. These results associated with theoretical calculations show the advantage of benzotrithiophene as a central core in terms of pi-electron delocalization.