4-[5-Bromo-4-(2-ethylhexyl)thiophen-2-yl]-7-[5-[7-[5-bromo-4-(2-ethylhexyl)thiophen-2-yl]-1,7a-dihydro-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-2,1,3-benzothiadiazole

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并噻二唑类
• 英文名称: 4-[5-Bromo-4-(2-ethylhexyl)thiophen-2-yl]-7-[5-[7-[5-bromo-4-(2-ethylhexyl)thiophen-2-yl]-1,7a-dihydro-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-2,1,3-benzothiadiazole
• 英文别名: 4-[5-bromo-4-(2-ethylhexyl)thiophen-2-yl]-7-[5-[7-[5-bromo-4-(2-ethylhexyl)thiophen-2-yl]-1,7a-dihydro-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-2,1,3-benzothiadiazole
• 化学式: C₄₀H₄₄Br₂N₄S₅
• 分子量: 900.9
• InChiKey: QIQUUYKYCTYNNC-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  15.9
• 重原子数：
  51
• 可旋转键数：
  16
• 环数：
  7.0
• sp3杂化的碳原子比例：
  0.42
• 拓扑面积：
  188
• 氢给体数：
  1
• 氢受体数：
  9

文献信息

• Conjugated polymer compound comprising 1,2,3-Benzothiadiazole units and its use in photovoltaic devices
  申请人：LANXESS Deutschland GmbH

  公开号：EP2730600A1

  公开（公告）日：2014-05-14

  The present invention relates to a polymer compound and a photovoltaic conversion device using the same having the general formula (I'): wherein R1 and R2 are the same or mutually different and represent a hydrogen atom, a halogen atom, an alkyl group, an alkoxy group, an alkylthio group, a cyano group or a nitro group, R3 represents a halogen atom, an alkyl group, an alkoxy group, an alkylthio group, an acyl group, an acyloxy group, a carboxyl group, a substituted carboxyl group, a cyano group or a nitro group, R4, R5 and R6 are the same or mutually different and represent a hydrogen atom, an alkyl group, an alkoxy group, or an alkylthio group, X represents wherein Y = CR7R8 or N-R9, k is a number of linearly linked thiophene units integrated in the repeating unit, preferably an integer from 0 to 2, n is the number of repeating units, preferably from 2 to 2000, R7, R8, R9 are the same or mutually different and represent an alkyl group, an aryl group, an arylalkyl group, an arylalkenyl group, an arylalkynyl group, a heterocyclic group, preferably a mono-valent heterocyclic group, a heterocyclic group with at least one sulphur atom, and EG-1 and EG-2 are the end groups of the polymer compound and independent from each other are represented by a hydrogen, a halogen, a trialkylstannyl (-Sn(Alkyl)3), a boronic acid (-B(OH)2), a boronic ester (-B(OAlkyl)2), an aryl or a heteroaryl unit.

  本发明涉及一种聚合物化合物和一种使用该聚合物化合物的光伏转换装置，其通式为 (I')： 其中 R1 和 R2 相同或互异，代表氢原子、卤素原子、烷基、烷氧基、烷硫基、氰基或硝基、 R3 代表卤素原子、烷基、烷氧基、烷硫基、酰基、酰氧基、羧基、取代羧基、氰基或硝基、 R4、R5 和 R6 相同或互不相同，代表氢原子、烷基、烷氧基或烷硫基、 X 代表 其中 Y = CR7R8 或 N-R9、 k 是集成在重复单元中的线性连接的噻吩单元的数目，最好是 0 至 2 之间的整数、 n 是重复单元的数目，最好是 2 到 2000、 R7、R8、R9 相同或互不相同，代表烷基、芳基、芳烷基、芳烯基、芳炔基、杂环基（最好是单价杂环基）、至少带有一个硫原子的杂环基、EG-1和EG-2是聚合物化合物的端基，各自由氢、卤素、三烷基锡基（-Sn(烷基)3）、硼酸（-B(OH)2）、硼酸酯（-B(OAlkyl)2）、芳基或杂芳基单元代表。