9,9,18,18,21,21-Hexaethylheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene | 916597-79-0

• 分子结构分类: 有机化合物 - 苯类化合物 - 芴
• 英文名称: 9,9,18,18,21,21-Hexaethylheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
• 英文别名: 9,9,18,18,21,21-hexaethylheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
• CAS: 916597-79-0
• 化学式: C₃₉H₄₂
• 分子量: 510.762
• InChiKey: AIWNMYUSVMDGPK-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  12.7
• 重原子数：
  39
• 可旋转键数：
  6
• 环数：
  7.0
• sp3杂化的碳原子比例：
  0.38
• 拓扑面积：
  0
• 氢给体数：
  0
• 氢受体数：
  0

反应信息

• 作为反应物：
  描述：

  9,9,18,18,21,21-Hexaethylheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene 在 溴 作用下， 以 二氯甲烷 为溶剂， 以91%的产率得到C₃₉H₃₉Br₃
  参考文献：
  名称：

  异戊二烯衍生的星形梯形低聚亚苯基的合成和电子性质：带二维共轭的带隙调谐。

  摘要：

  报道了星形梯形低聚亚苯基S n（n＝4、7、10、13和16）的合成，其中n是π-共轭亚苯基环的数目。S n中的二维共轭相互作用导致S16的带隙低于目前已知的梯型聚对苯撑（LPPPs）。

  DOI：

  10.1021/ol9021035
• 作为产物：
  描述：

  溴乙烷 、 isotruxene 以90%的产率得到9,9,18,18,21,21-Hexaethylheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
  参考文献：
  名称：

  Synthesis and Properties of a Fluorene-Capped Isotruxene:  A New Unsymmetrical Star-Shaped π-System

  摘要：

  [GRAPHICS]An unsymmetrical star-shaped d-system (1) with an isotruxene core and three fluorene arms has been synthesized, and its photophysical, electrochemical, and thermochemical properties have been investigated and compared with the corresponding symmetrical truxene derivatives 2a-d (Kanibolotsky, A. L.; Berridge, R.; Skabara, P. J.; Perepichka, I. F.; Bradley, D. D. C.; Koeberg, M. J. Am. Chem. Soc. 2004, 126, 13695-13702). Stronger electronic couplings between the arms in 1 vs 2a-d lead to lower optical band gap, larger splitting in oxidation potentials, and superior thermostability.

  DOI：

  10.1021/ol062408s

文献信息

• Synthesis and Electronic Properties of Isotruxene-Derived Star-Shaped Ladder-Type Oligophenylenes: Bandgap Tuning with Two-Dimensional Conjugation
  作者：Jye-Shane Yang、Hsin-Hau Huang、Yi-Hung Liu、Shie-Ming Peng

  DOI：10.1021/ol9021035

  日期：2009.11.5

  The synthesis of star-shaped ladder-type oligophenylenes Sn (n = 4, 7, 10, 13, and 16), where n is the number of π-conjugated phenylene rings, is reported. The two-dimensional conjugation interactions in Sn result in a lower bandgap for S16 than the currently known ladder-type poly(p-phenylene)s (LPPPs).

  报道了星形梯形低聚亚苯基S n（n＝4、7、10、13和16）的合成，其中n是π-共轭亚苯基环的数目。S n中的二维共轭相互作用导致S16的带隙低于目前已知的梯型聚对苯撑（LPPPs）。
• Synthesis and Properties of a Fluorene-Capped Isotruxene:  A New Unsymmetrical Star-Shaped π-System
  作者：Jye-Shane Yang、Yar-Ru Lee、Jyu-Lun Yan、Ming-Chun Lu

  DOI：10.1021/ol062408s

  日期：2006.12.1

  [GRAPHICS]An unsymmetrical star-shaped d-system (1) with an isotruxene core and three fluorene arms has been synthesized, and its photophysical, electrochemical, and thermochemical properties have been investigated and compared with the corresponding symmetrical truxene derivatives 2a-d (Kanibolotsky, A. L.; Berridge, R.; Skabara, P. J.; Perepichka, I. F.; Bradley, D. D. C.; Koeberg, M. J. Am. Chem. Soc. 2004, 126, 13695-13702). Stronger electronic couplings between the arms in 1 vs 2a-d lead to lower optical band gap, larger splitting in oxidation potentials, and superior thermostability.