3,14,22,33-Tetrabutyl-18,37-dioctyl-18,37-diazadecacyclo[18.18.2.02,15.04,13.06,11.016,40.021,34.023,32.025,30.035,39]tetraconta-1(39),2,4(13),6,8,10,14,16(40),20,22,25,27,29,32,34-pentadecaene-17,19,36,38-tetrone | 1338807-85-4

• 分子结构分类: 有机化合物 - 苯类化合物 - 并四苯
• 英文名称: 3,14,22,33-Tetrabutyl-18,37-dioctyl-18,37-diazadecacyclo[18.18.2.02,15.04,13.06,11.016,40.021,34.023,32.025,30.035,39]tetraconta-1(39),2,4(13),6,8,10,14,16(40),20,22,25,27,29,32,34-pentadecaene-17,19,36,38-tetrone
• 英文别名: 3,14,22,33-tetrabutyl-18,37-dioctyl-18,37-diazadecacyclo[18.18.2.02,15.04,13.06,11.016,40.021,34.023,32.025,30.035,39]tetraconta-1(39),2,4(13),6,8,10,14,16(40),20,22,25,27,29,32,34-pentadecaene-17,19,36,38-tetrone
• CAS: 1338807-85-4
• 化学式: C₇₀H₈₆N₂O₄
• 分子量: 1019.46
• InChiKey: QMKFYLGYSVXTIT-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  21.8
• 重原子数：
  76
• 可旋转键数：
  26
• 环数：
  10.0
• sp3杂化的碳原子比例：
  0.51
• 拓扑面积：
  74.8
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  1,2-(dihept-2-yn-1-yl)benzene 、 4,5,9,10-四溴-2,7-二辛基苯并[lmn][3,8]菲咯啉-1,3,6,8-四酮 在 正丁基锂 、 二氯二茂锆 、 copper(l) chloride 作用下， 以 四氢呋喃 、 正己烷 为溶剂， 反应 6.0h， 以48%的产率得到3,14,22,33-Tetrabutyl-18,37-dioctyl-18,37-diazadecacyclo[18.18.2.02,15.04,13.06,11.016,40.021,34.023,32.025,30.035,39]tetraconta-1(39),2,4(13),6,8,10,14,16(40),20,22,25,27,29,32,34-pentadecaene-17,19,36,38-tetrone
  参考文献：
  名称：

  One-Pot Synthesis of Stable NIR Tetracene Diimides via Double Cross-Coupling

  摘要：

  Tetracene tetracarboxylic diimides have been synthesized based on direct double ring extension of electrondeficient naphthalene diimides involving metallacyclopentadienes. Atomic structure and electronic transitions responsible for their NIR absorption spectra are investigated with quantum-chemical calculations. In light of their unique structure and admirable photophysical and electronic properties, this new molecular skeleton is promising candidate for n-type semiconductors.

  DOI：

  10.1021/ja207630a