a,16,44,72-Tetrakis[4,5-bis(dodecylsulfanyl)-1,3-dithiol-2-ylidene]-6a,7,9a,10,22,25,35,38,50,53,63,66,78,81,91,94-hexadecaoxa-1a,3a,13,15,17,19,41,43,45,47,69,71,73,75,97,99-hexadecathia-2,13a,14a,15a,16a,30,58,86-octazaheptadecacyclo[85.25.1.13,29.131,57.159,85.04,28.06,26.014,18.032,56.034,54.042,46.060,84.062,82.070,74.088,112.090,110.098,102]hexadecahecta-1,2a(98),3,5,10a(90),11a(12a),13a(87),14(18),14a(85),15a(57),26,28,30,32,34(54),42(46),55,58,60,62(82),70(74),83,88-tricosaene | 850533-69-6

• 分子结构分类: 有机化合物 - 有机杂环化合物
• 英文名称: a,16,44,72-Tetrakis[4,5-bis(dodecylsulfanyl)-1,3-dithiol-2-ylidene]-6a,7,9a,10,22,25,35,38,50,53,63,66,78,81,91,94-hexadecaoxa-1a,3a,13,15,17,19,41,43,45,47,69,71,73,75,97,99-hexadecathia-2,13a,14a,15a,16a,30,58,86-octazaheptadecacyclo[85.25.1.13,29.131,57.159,85.04,28.06,26.014,18.032,56.034,54.042,46.060,84.062,82.070,74.088,112.090,110.098,102]hexadecahecta-1,2a(98),3,5,10a(90),11a(12a),13a(87),14(18),14a(85),15a(57),26,28,30,32,34(54),42(46),55,58,60,62(82),70(74),83,88-tricosaene
• CAS: 850533-69-6
• 化学式: C₁₈₄H₂₇₄N₈O₁₆S₃₂
• 分子量: 3880.36
• InChiKey: ZXVYQXDGWBHMOQ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  69.4
• 重原子数：
  240
• 可旋转键数：
  96
• 环数：
  21.0
• sp3杂化的碳原子比例：
  0.7
• 拓扑面积：
  1070
• 氢给体数：
  2
• 氢受体数：
  54

反应信息

• 作为产物：
  描述：

  2-(4,5-bis(dodecylthio)-1,3-dithiol-2-ylidene)-5,6,8,9,16,17,19,20-octahydrobenzo[e][1,3]dithiolo[4,5-n][1,4,7,10]tetraoxa[13,16]dithiacyclooctadecine-12,13-dicarbonitrile 在 溶剂黄146 作用下， 以 正己醇 为溶剂， 反应 3.0h， 以11%的产率得到a,16,44,72-Tetrakis[4,5-bis(dodecylsulfanyl)-1,3-dithiol-2-ylidene]-6a,7,9a,10,22,25,35,38,50,53,63,66,78,81,91,94-hexadecaoxa-1a,3a,13,15,17,19,41,43,45,47,69,71,73,75,97,99-hexadecathia-2,13a,14a,15a,16a,30,58,86-octazaheptadecacyclo[85.25.1.13,29.131,57.159,85.04,28.06,26.014,18.032,56.034,54.042,46.060,84.062,82.070,74.088,112.090,110.098,102]hexadecahecta-1,2a(98),3,5,10a(90),11a(12a),13a(87),14(18),14a(85),15a(57),26,28,30,32,34(54),42(46),55,58,60,62(82),70(74),83,88-tricosaene
  参考文献：
  名称：

  Chiral molecular tapes from novel tetra(thiafulvalene-crown-ether)-substituted phthalocyanine building blocks

  摘要：

  四(thiafulvalene-冠醚)酞菁自组装成纳米宽、微米长的螺旋带。这种卷曲的分子结构是酞菁纤维的首次出现，并显示出作为一种新型导电材料的潜力。

  DOI：

  10.1039/b416034g