Ethyl 67,70,73,76,83,86,89,92-octaoxapentatriacontacyclo[62.30.0.03,58.03,62.04,20.05,57.06,18.07,55.08,17.09,53.010,15.011,52.012,49.013,47.014,44.016,43.019,42.021,41.022,62.023,39.024,61.025,37.026,35.027,60.028,33.029,59.030,56.031,54.032,51.034,50.036,48.038,46.040,45.066,93.077,82]tetranonaconta-1(94),4(20),5(57),6(18),7(55),8(17),9(53),10(15),11,13,16(43),19(42),21(41),22,24(61),25,27(60),28,30(56),31(54),32,34,36,38(46),39,44,47,49,51,58,64,66(93),77(82),78,80-pentatriacontaene-79-carboxylate | 724427-54-7

• 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: Ethyl 67,70,73,76,83,86,89,92-octaoxapentatriacontacyclo[62.30.0.03,58.03,62.04,20.05,57.06,18.07,55.08,17.09,53.010,15.011,52.012,49.013,47.014,44.016,43.019,42.021,41.022,62.023,39.024,61.025,37.026,35.027,60.028,33.029,59.030,56.031,54.032,51.034,50.036,48.038,46.040,45.066,93.077,82]tetranonaconta-1(94),4(20),5(57),6(18),7(55),8(17),9(53),10(15),11,13,16(43),19(42),21(41),22,24(61),25,27(60),28,30(56),31(54),32,34,36,38(46),39,44,47,49,51,58,64,66(93),77(82),78,80-pentatriacontaene-79-carboxylate
• 英文别名: ethyl 67,70,73,76,83,86,89,92-octaoxapentatriacontacyclo[62.30.0.03,58.03,62.04,20.05,57.06,18.07,55.08,17.09,53.010,15.011,52.012,49.013,47.014,44.016,43.019,42.021,41.022,62.023,39.024,61.025,37.026,35.027,60.028,33.029,59.030,56.031,54.032,51.034,50.036,48.038,46.040,45.066,93.077,82]tetranonaconta-1(94),4(20),5(57),6(18),7(55),8(17),9(53),10(15),11,13,16(43),19(42),21(41),22,24(61),25,27(60),28,30(56),31(54),32,34,36,38(46),39,44,47,49,51,58,64,66(93),77(82),78,80-pentatriacontaene-79-carboxylate
• CAS: 724427-54-7
• 化学式: C₈₉H₃₈O₁₀
• 分子量: 1267.27
• InChiKey: CTQGAHUIBOXSDZ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  19
• 重原子数：
  99
• 可旋转键数：
  3
• 环数：
  36.0
• sp3杂化的碳原子比例：
  0.2
• 拓扑面积：
  100
• 氢给体数：
  0
• 氢受体数：
  10

反应信息

• 作为反应物：
  描述：

  4-(diphenylamino)phenyl isocyanate 、 N-3,5-di-tert-butylbenzyl-N-3-hydroxypropylammonium hexafluorophosphate 、 Ethyl 67,70,73,76,83,86,89,92-octaoxapentatriacontacyclo[62.30.0.03,58.03,62.04,20.05,57.06,18.07,55.08,17.09,53.010,15.011,52.012,49.013,47.014,44.016,43.019,42.021,41.022,62.023,39.024,61.025,37.026,35.027,60.028,33.029,59.030,56.031,54.032,51.034,50.036,48.038,46.040,45.066,93.077,82]tetranonaconta-1(94),4(20),5(57),6(18),7(55),8(17),9(53),10(15),11,13,16(43),19(42),21(41),22,24(61),25,27(60),28,30(56),31(54),32,34,36,38(46),39,44,47,49,51,58,64,66(93),77(82),78,80-pentatriacontaene-79-carboxylate 在 dibutyltin(II) dilaurate 作用下， 以 氯仿 为溶剂， 以76%的产率得到
  参考文献：
  名称：

  [60]富勒烯官能化轮烷的合成

  摘要：

  描述了通过Diels–Alder与C 60反应合成[60]富勒烯（C 60）-官能化轮烷的方法。Diels-C 60和环戊烷轮子上附着的被掩蔽的二烯所形成的亚砜部分的Diels-Alder反应导致C 60的掺入量很高。轮烷是通过锡催化氨基甲酸酯与端轮烷的异氰酸酯的端基封端反应而制备的，轮烷具有Diels-Alder反应引入的带有C 60官能度的轮子。Diels–Alder反应是通过C 60和假轮烷中带有端基的伪轮烷的端基反应（作为掩蔽的二烯）完成的。各种C 60这些Diels-Alder规程以中等到良好的收率制备了含[2]轮烷的化合物。

  DOI：

  10.1016/j.tet.2005.09.149
• 作为产物：
  描述：

  足球烯 、 30,31-Bis-bromomethyl-2,5,8,11,18,21,24,27-octaoxa-tricyclo[26.4.0.0^12,17]dotriaconta-1(28),12(17),13,15,29,31-hexaene-14-carboxylic acid ethyl ester 在 18-冠醚-6 、 potassium iodide 作用下， 以 甲苯 为溶剂， 反应 36.0h， 以40%的产率得到Ethyl 67,70,73,76,83,86,89,92-octaoxapentatriacontacyclo[62.30.0.03,58.03,62.04,20.05,57.06,18.07,55.08,17.09,53.010,15.011,52.012,49.013,47.014,44.016,43.019,42.021,41.022,62.023,39.024,61.025,37.026,35.027,60.028,33.029,59.030,56.031,54.032,51.034,50.036,48.038,46.040,45.066,93.077,82]tetranonaconta-1(94),4(20),5(57),6(18),7(55),8(17),9(53),10(15),11,13,16(43),19(42),21(41),22,24(61),25,27(60),28,30(56),31(54),32,34,36,38(46),39,44,47,49,51,58,64,66(93),77(82),78,80-pentatriacontaene-79-carboxylate
  参考文献：
  名称：

  [C60]富勒烯和由轮烷结构束缚的三苯胺部分之间的光诱导电子转移过程。通过[60]富勒烯的激发三重态进行空间电子转移

  摘要：

  通过使用冠醚-仲胺基序的氨基甲酸酯封端方法，以良好的产率合成了两种连接 [60] 富勒烯 (C60) 和三苯胺 (TPA) 部分的轮烷。在这些轮烷中，作为电子受体的C60基团附着在冠醚轮上，在其末端具有作为电子供体的TPA基团的轴穿过该冠醚轮。一种轮烷具有铵部分，而另一种在轴的中心具有中性酰胺部分。还制备了相应的没有轮烷结构的参考化合物。已经通过时间分辨瞬态吸收和随溶剂极性和温度变化的荧光测量研究了 C60 和 TPA 的轮烷内光诱导电子转移过程。这些轮烷的纳秒瞬态吸收测量表明，长寿命的电荷分离态 (C60•-,TPA•+) 轮烷是在极性溶剂中通过 C60 (3C60*) 的激发三重态形成的。利率常数...

  DOI：

  10.1021/jp0490812

文献信息

• Synthesis of [60]fullerene-functionalized rotaxanes
  作者：Hisahiro Sasabe、Kei-ichiro Ikeshita、G. Abraham Rajkumar、Nobuhiro Watanabe、Nobuhiro Kihara、Yoshio Furusho、Kazuhiko Mizuno、Akiya Ogawa、Toshikazu Takata

  DOI：10.1016/j.tet.2005.09.149

  日期：2006.2

  Synthesis of [60]fullerene (C60)-functionalized rotaxanes via Diels–Alder reactions with C60 is described. Diels–Alder reaction of C60 and sulfolene moiety as masked diene attached on the wheels of rotaxanes results in high yields of C60 incorporation. Rotaxanes are prepared by tin-catalyzed urethane-forming end-capping reaction with isocyanate of pseudorotaxane having the wheel carrying C60 functionality

  描述了通过Diels–Alder与C 60反应合成[60]富勒烯（C 60）-官能化轮烷的方法。Diels-C 60和环戊烷轮子上附着的被掩蔽的二烯所形成的亚砜部分的Diels-Alder反应导致C 60的掺入量很高。轮烷是通过锡催化氨基甲酸酯与端轮烷的异氰酸酯的端基封端反应而制备的，轮烷具有Diels-Alder反应引入的带有C 60官能度的轮子。Diels–Alder反应是通过C 60和假轮烷中带有端基的伪轮烷的端基反应（作为掩蔽的二烯）完成的。各种C 60这些Diels-Alder规程以中等到良好的收率制备了含[2]轮烷的化合物。
• Photoinduced Electron-Transfer Processes between [C60]Fullerene and Triphenylamine Moieties Tethered by Rotaxane Structures. Through-Space Electron Transfer via Excited Triplet States of [60]Fullerene
  作者：Atula S. D. Sandanayaka、Hisahiro Sasabe、Yasuyuki Araki、Yoshio Furusho、Osamu Ito、Toshikazu Takata

  DOI：10.1021/jp0490812

  日期：2004.6.1

  Two rotaxanes tethering [60]fullerene (C60) and triphenylamine (TPA) moieties were synthesized in good yields by the urethane end-capping method using a crown ether−secondary amine motif. In these rotaxanes, the C60 group serving as electron acceptor is attached to the crown ether wheel through which the axle with a TPA group acting as electron donor on its terminal penetrates. One rotaxane has an

  通过使用冠醚-仲胺基序的氨基甲酸酯封端方法，以良好的产率合成了两种连接 [60] 富勒烯 (C60) 和三苯胺 (TPA) 部分的轮烷。在这些轮烷中，作为电子受体的C60基团附着在冠醚轮上，在其末端具有作为电子供体的TPA基团的轴穿过该冠醚轮。一种轮烷具有铵部分，而另一种在轴的中心具有中性酰胺部分。还制备了相应的没有轮烷结构的参考化合物。已经通过时间分辨瞬态吸收和随溶剂极性和温度变化的荧光测量研究了 C60 和 TPA 的轮烷内光诱导电子转移过程。这些轮烷的纳秒瞬态吸收测量表明，长寿命的电荷分离态 (C60•-,TPA•+) 轮烷是在极性溶剂中通过 C60 (3C60*) 的激发三重态形成的。利率常数...