1a,6a,9a,72,77,84,91,96-Octa(undecan-6-yl)-1a,6a,9a,72,77,84,91,96-octazatetratriacontacyclo[57.7.3.34,6.312,14.320,22.328,30.337,39.345,47.353,55.361,63.210,57.213,16.218,49.221,24.226,33.234,41.243,46.251,54.166,69.05,67.08,68.09,58.017,50.025,42.029,93.038,89.062,70.074,79.075,104.080,103.081,86.082,99.087,98.088,94]decahecta-1(66),2,3a(4a),4,6,8,10,12,14,16,18(82),19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49(81),50,52,54,56,58,60,62,64,67,69,74,79,86,88,93,98-tritetracontaene-a,2a,5a,7a,8a,10a,71,73,76,78,83,85,90,92,95,97-hexadecone | 1610377-76-8

• 分子结构分类: 有机化合物 - 苯类化合物 - 芘
• 英文名称: 1a,6a,9a,72,77,84,91,96-Octa(undecan-6-yl)-1a,6a,9a,72,77,84,91,96-octazatetratriacontacyclo[57.7.3.34,6.312,14.320,22.328,30.337,39.345,47.353,55.361,63.210,57.213,16.218,49.221,24.226,33.234,41.243,46.251,54.166,69.05,67.08,68.09,58.017,50.025,42.029,93.038,89.062,70.074,79.075,104.080,103.081,86.082,99.087,98.088,94]decahecta-1(66),2,3a(4a),4,6,8,10,12,14,16,18(82),19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49(81),50,52,54,56,58,60,62,64,67,69,74,79,86,88,93,98-tritetracontaene-a,2a,5a,7a,8a,10a,71,73,76,78,83,85,90,92,95,97-hexadecone
• CAS: 1610377-76-8
• 化学式: C₁₉₀H₂₀₄N₈O₁₆
• 分子量: 2855.75
• InChiKey: GXCDTUBEDVKTPS-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  56.5
• 重原子数：
  214
• 可旋转键数：
  72
• 环数：
  34.0
• sp3杂化的碳原子比例：
  0.46
• 拓扑面积：
  299
• 氢给体数：
  0
• 氢受体数：
  16

反应信息

• 作为产物：
  描述：

  在 碘 作用下， 以 甲苯 为溶剂， 反应 9.0h， 以45%的产率得到1a,6a,9a,72,77,84,91,96-Octa(undecan-6-yl)-1a,6a,9a,72,77,84,91,96-octazatetratriacontacyclo[57.7.3.34,6.312,14.320,22.328,30.337,39.345,47.353,55.361,63.210,57.213,16.218,49.221,24.226,33.234,41.243,46.251,54.166,69.05,67.08,68.09,58.017,50.025,42.029,93.038,89.062,70.074,79.075,104.080,103.081,86.082,99.087,98.088,94]decahecta-1(66),2,3a(4a),4,6,8,10,12,14,16,18(82),19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49(81),50,52,54,56,58,60,62,64,67,69,74,79,86,88,93,98-tritetracontaene-a,2a,5a,7a,8a,10a,71,73,76,78,83,85,90,92,95,97-hexadecone
  参考文献：
  名称：

  分子电子用螺旋带

  摘要：

  我们描述了一种新的石墨烯带结构的设计和合成，该结构由通过乙烯桥融合在一起的苝二亚胺 (PDI) 亚基组成。我们创建了由二聚体、三聚体和四聚体组成的低聚物原型系列。PDI 单元之间融合点的空间拥挤产生螺旋连接，较长的低聚物形成螺旋带。这些低聚物的薄膜形成 n 型场效应晶体管中的有源层。UV-vis 光谱揭示了四聚体中强烈的长波长跃迁的出现。从 DFT 计算，我们发现四聚体中 HOMO-2 到 LUMO 的跃迁与 HOMO 到 LUMO 的跃迁是等能的。我们使用飞秒瞬态吸收光谱直接探测这些跃迁。

  DOI：

  10.1021/ja503533y

文献信息

• [EN] ORGANIC SEMICONDUCTOR COMPOUNDS AND METHODS OF USE<br/>[FR] COMPOSÉS SEMI-CONDUCTEURS ORGANIQUES ET LEURS PROCÉDÉS D'UTILISATION
  申请人：UNIV COLUMBIA

  公开号：WO2015171640A1

  公开（公告）日：2015-11-12

  Organic perylene diimide-based compounds are provided. Methods of producing the organic compounds is also provided as well as methods of their use including, among other things, their use as organic semiconductor materials.

  提供了基于有机苝二酰亚胺的化合物。还提供了生产这些有机化合物的方法，以及它们的使用方法，包括将它们用作有机半导体材料。
• ORGANIC SEMICONDUCTOR COMPOUNDS AND METHODS OF USE
  申请人：THE TRUSTEES OF COLUMBIA UNIVERSITY IN THE CITY OF NEW YORK

  公开号：US20170186961A1

  公开（公告）日：2017-06-29

  Organic perylene diimide-based compounds are provided. Methods of producing the organic compounds is also provided as well as methods of their use including, among other things, their use as organic semiconductor materials.