[47,79-Bis(hydroxymethyl)-10,20,42,52,74,84-hexamethyl-15-nonadecacyclo[91.3.1.18,12.113,17.118,22.129,33.140,44.145,49.150,54.161,65.172,76.177,81.182,86.05,96.025,30.032,37.057,62.064,69.089,94]octahecta-a(72),1(97),1a(65),2,2a(54),3a(45),4,4a(40),5a(29),6a(22),7a(13),8(8a),9,11,14,16,18,20,25,27,30,32,34,36,41,43,46,48,50,52,57,59,61,63,66,68,73,75,77,79,81(99),82,84,86(98),89,91,93,95-octatetracontaen-6,23,38,55,70,87-hexaynyl]methanol | 1231716-72-5

• 分子结构分类: 有机化合物 - 苯类化合物 - 蒽
• 英文名称: [47,79-Bis(hydroxymethyl)-10,20,42,52,74,84-hexamethyl-15-nonadecacyclo[91.3.1.18,12.113,17.118,22.129,33.140,44.145,49.150,54.161,65.172,76.177,81.182,86.05,96.025,30.032,37.057,62.064,69.089,94]octahecta-a(72),1(97),1a(65),2,2a(54),3a(45),4,4a(40),5a(29),6a(22),7a(13),8(8a),9,11,14,16,18,20,25,27,30,32,34,36,41,43,46,48,50,52,57,59,61,63,66,68,73,75,77,79,81(99),82,84,86(98),89,91,93,95-octatetracontaen-6,23,38,55,70,87-hexaynyl]methanol
• 英文别名: [47,79-bis(hydroxymethyl)-10,20,42,52,74,84-hexamethyl-15-nonadecacyclo[91.3.1.18,12.113,17.118,22.129,33.140,44.145,49.150,54.161,65.172,76.177,81.182,86.05,96.025,30.032,37.057,62.064,69.089,94]octahecta-a(72),1(97),1a(65),2,2a(54),3a(45),4,4a(40),5a(29),6a(22),7a(13),8(8a),9,11,14,16,18,20,25,27,30,32,34,36,41,43,46,48,50,52,57,59,61,63,66,68,73,75,77,79,81(99),82,84,86(98),89,91,93,95-octatetracontaen-6,23,38,55,70,87-hexaynyl]methanol
• CAS: 1231716-72-5
• 化学式: C₁₁₇H₇₈O₃
• 分子量: 1531.9
• InChiKey: JDVCATPFQCAXQE-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  28.9
• 重原子数：
  120
• 可旋转键数：
  3
• 环数：
  19.0
• sp3杂化的碳原子比例：
  0.08
• 拓扑面积：
  60.7
• 氢给体数：
  3
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  在 四(三苯基膦)钯 、 tetra-n-butylammoniumfluoride trihydrate 、 三乙胺 作用下， 以 1,4-二氧六环 为溶剂， 反应 168.0h， 以81%的产率得到[47,79-Bis(hydroxymethyl)-10,20,42,52,74,84-hexamethyl-15-nonadecacyclo[91.3.1.18,12.113,17.118,22.129,33.140,44.145,49.150,54.161,65.172,76.177,81.182,86.05,96.025,30.032,37.057,62.064,69.089,94]octahecta-a(72),1(97),1a(65),2,2a(54),3a(45),4,4a(40),5a(29),6a(22),7a(13),8(8a),9,11,14,16,18,20,25,27,30,32,34,36,41,43,46,48,50,52,57,59,61,63,66,68,73,75,77,79,81(99),82,84,86(98),89,91,93,95-octatetracontaen-6,23,38,55,70,87-hexaynyl]methanol
  参考文献：
  名称：

  Macrocyclic Amphiphiles with 1,8-Anthrylene Fluorophores: Synthesis and Attempts toward Two-Dimensional Organization

  摘要：

  New macrocyclic amphiphiles with two or three integrated 1,8-anthrylenes have been synthesized by an iterative Sonogashira cross-coupling protocol. The final cyclization has been conducted with 80% yield under cuprous-free dilution conditions. Formation of a monolayer at the air/water interface has also been demonstrated. These results open the intriguing possibility to construct large 2D supramolecular/macromolecular systems for which unique photophysical and -chemical properties are expected.

  DOI：

  10.1021/ol100877g

文献信息

• Macrocyclic Amphiphiles with 1,8-Anthrylene Fluorophores: Synthesis and Attempts toward Two-Dimensional Organization
  作者：Patrick Kissel、Jeroen van Heijst、Raoul Enning、Andreas Stemmer、A. Dieter Schlüter、Junji Sakamoto

  DOI：10.1021/ol100877g

  日期：2010.6.18

  New macrocyclic amphiphiles with two or three integrated 1,8-anthrylenes have been synthesized by an iterative Sonogashira cross-coupling protocol. The final cyclization has been conducted with 80% yield under cuprous-free dilution conditions. Formation of a monolayer at the air/water interface has also been demonstrated. These results open the intriguing possibility to construct large 2D supramolecular/macromolecular systems for which unique photophysical and -chemical properties are expected.