9,18,30,39-Tetratert-butyldodecacyclo[20.20.0.02,15.03,12.04,41.06,11.016,21.020,25.023,36.024,33.027,32.037,42]dotetraconta-1(42),2(15),3,5,7,9,11,13,16(21),17,19,22,24,26,28,30,32,34,36,38,40-henicosaene | 1325730-16-2

• 分子结构分类: 有机化合物 - 苯类化合物 - 芘
• 英文名称: 9,18,30,39-Tetratert-butyldodecacyclo[20.20.0.02,15.03,12.04,41.06,11.016,21.020,25.023,36.024,33.027,32.037,42]dotetraconta-1(42),2(15),3,5,7,9,11,13,16(21),17,19,22,24,26,28,30,32,34,36,38,40-henicosaene
• 英文别名: 9,18,30,39-tetratert-butyldodecacyclo[20.20.0.02,15.03,12.04,41.06,11.016,21.020,25.023,36.024,33.027,32.037,42]dotetraconta-1(42),2(15),3,5,7,9,11,13,16(21),17,19,22,24,26,28,30,32,34,36,38,40-henicosaene
• CAS: 1325730-16-2
• 化学式: C₅₈H₅₂
• 分子量: 749.051
• InChiKey: DZNXHYFYGFAZCJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  19.8
• 重原子数：
  58
• 可旋转键数：
  4
• 环数：
  12.0
• sp3杂化的碳原子比例：
  0.28
• 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：

  9,18,30,39-Tetratert-butyldecacyclo[20.20.0.02,15.03,12.06,11.016,21.023,36.024,33.027,32.037,42]dotetraconta-1(22),2(15),3(12),4,6(11),7,9,13,16(21),17,19,23(36),24(33),25,27(32),28,30,34,37(42),38,40-henicosaene 在 三氟甲磺酸 、 2,3-二氯-5,6-二氰基-1,4-苯醌 作用下， 以 二氯甲烷 为溶剂， 反应 6.0h， 以79%的产率得到9,18,30,39-Tetratert-butyldodecacyclo[20.20.0.02,15.03,12.04,41.06,11.016,21.020,25.023,36.024,33.027,32.037,42]dotetraconta-1(42),2(15),3,5,7,9,11,13,16(21),17,19,22,24,26,28,30,32,34,36,38,40-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.