12,29-Bis(2-ethylhexoxy)-4,16-bis(5-hexylthiophen-2-yl)-3,15-dithia-11,30-diazanonacyclo[20.6.2.02,6.07,27.010,26.013,25.014,18.019,24.023,28]triaconta-1,4,6,8,10(26),11,13,16,18,20,22,24,27,29-tetradecaene | 1616115-74-2

• 分子结构分类: 有机化合物 - 苯类化合物 - 菲及其衍生物
• 英文名称: 12,29-Bis(2-ethylhexoxy)-4,16-bis(5-hexylthiophen-2-yl)-3,15-dithia-11,30-diazanonacyclo[20.6.2.02,6.07,27.010,26.013,25.014,18.019,24.023,28]triaconta-1,4,6,8,10(26),11,13,16,18,20,22,24,27,29-tetradecaene
• CAS: 1616115-74-2
• 化学式: C₆₂H₇₀N₂O₂S₄
• 分子量: 1003.51
• InChiKey: MIKWAVJZWGZDIH-UHFFFAOYSA-N

物化性质

• 密度：
  1.215±0.06 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  22.8
• 重原子数：
  70
• 可旋转键数：
  26
• 环数：
  11.0
• sp3杂化的碳原子比例：
  0.45
• 拓扑面积：
  157
• 氢给体数：
  0
• 氢受体数：
  8

反应信息

• 作为产物：
  描述：

  3,12-Dithiophen-2-yl-5,14-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(19),2,6,8,10(20),11,15,17-octaene-4,13-dione 在 N-溴代丁二酰亚胺(NBS) 、 四(三苯基膦)钯 、 18-冠醚-6 、 碘 、 potassium carbonate 作用下， 以 氯仿 、 N,N-二甲基甲酰胺 、 甲苯 为溶剂， 反应 60.0h， 生成 12,29-Bis(2-ethylhexoxy)-4,16-bis(5-hexylthiophen-2-yl)-3,15-dithia-11,30-diazanonacyclo[20.6.2.02,6.07,27.010,26.013,25.014,18.019,24.023,28]triaconta-1,4,6,8,10(26),11,13,16,18,20,22,24,27,29-tetradecaene
  参考文献：
  名称：

  Thiophene Fused Azacoronenes: Regioselective Synthesis, Self-Organization, Charge Transport and Its Incorporation in Conjugated Polymers

  摘要：

  A regioselective synthesis of an azacoronene fused with two peripheral thiophene groups has been realized through a concise synthetic route. The resulting thienoazacoronene (TAC) derivatives show high degree of self-organization in solution, in single crystals, in the bulk, and in spuncast thin films. Spuncast thin film field-effect transistors of the TACs exhibited mobilities up to 0.028 cm(2) V-1 S-1, which is among the top field effect mobilities for solution processed discotic materials. Organic photovoltaic devices using TAC-containing conjugated polymers as the donor material exhibited a high open-circuit voltage of 0.89 V, which was ascribable to TAC's low-lying highest occupied molecular orbital energy level.

  DOI：

  10.1021/cm5018272

文献信息

• US9136483B1
  申请人：——

  公开号：US9136483B1

  公开（公告）日：2015-09-15