18,39-Ditert-butyldodecacyclo[20.20.0.02,15.03,8.04,41.09,14.016,21.020,25.023,36.024,29.030,35.037,42]dotetraconta-1(22),2(15),3(8),4,6,9,11,13,16,18,20,23(36),24(29),25,27,30,32,34,37,39,41-henicosaene | 1325730-17-3

• 分子结构分类: 有机化合物 - 苯类化合物 - 芘
• 英文名称: 18,39-Ditert-butyldodecacyclo[20.20.0.02,15.03,8.04,41.09,14.016,21.020,25.023,36.024,29.030,35.037,42]dotetraconta-1(22),2(15),3(8),4,6,9,11,13,16,18,20,23(36),24(29),25,27,30,32,34,37,39,41-henicosaene
• 英文别名: 18,39-ditert-butyldodecacyclo[20.20.0.02,15.03,8.04,41.09,14.016,21.020,25.023,36.024,29.030,35.037,42]dotetraconta-1(22),2(15),3(8),4,6,9,11,13,16,18,20,23(36),24(29),25,27,30,32,34,37,39,41-henicosaene
• CAS: 1325730-17-3
• 化学式: C₅₀H₃₆
• 分子量: 636.836
• InChiKey: JTBMTTZMAJZRBW-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  16.5
• 重原子数：
  50
• 可旋转键数：
  2
• 环数：
  12.0
• sp3杂化的碳原子比例：
  0.16
• 拓扑面积：
  0
• 氢给体数：
  0
• 氢受体数：
  0

反应信息

• 作为产物：
  描述：

  在 三氟甲磺酸 、 2,3-二氯-5,6-二氰基-1,4-苯醌 作用下， 以 1,2-二氯乙烷 为溶剂， 反应 8.0h， 以90%的产率得到18,39-Ditert-butyldodecacyclo[20.20.0.02,15.03,8.04,41.09,14.016,21.020,25.023,36.024,29.030,35.037,42]dotetraconta-1(22),2(15),3(8),4,6,9,11,13,16,18,20,23(36),24(29),25,27,30,32,34,37,39,41-henicosaene
  参考文献：
  名称：

  Synthesis of Large Polycyclic Aromatic Hydrocarbons from Bis(biaryl)acetylenes: Large Planar PAHs with Low π-Sextets

  摘要：

  A new synthesis of large PAHs with low Clar sextets was developed. This synthesis involves initial bis(biaryl)acetylene 1, which undergoes initial ICI-aromatization and a subsequent Mizoroki-Heck coupling reaction to give dibenzochrysene derivative 3 that can be transformed into planar PAHs 4 using DDQ-oxidation.

  DOI：

  10.1021/ol201854g

文献信息

• Synthesis of Large Polycyclic Aromatic Hydrocarbons from Bis(biaryl)acetylenes: Large Planar PAHs with Low π-Sextets
  作者：Tse-An Chen、Rai-Shung Liu

  DOI：10.1021/ol201854g

  日期：2011.9.2

  A new synthesis of large PAHs with low Clar sextets was developed. This synthesis involves initial bis(biaryl)acetylene 1, which undergoes initial ICI-aromatization and a subsequent Mizoroki-Heck coupling reaction to give dibenzochrysene derivative 3 that can be transformed into planar PAHs 4 using DDQ-oxidation.