tetrahydrodiepoxydianthracene

• 分子结构分类: 有机化合物 - 苯类化合物 - 蒽
• 英文名称: tetrahydrodiepoxydianthracene
• 英文别名: 2,11-Dioxanonacyclo[10.6.6.63,10.01,3.04,9.010,12.013,18.019,24.025,30]triaconta-4,6,8,13,15,17,19,21,23,25,27,29-dodecaene
• 化学式: C₂₈H₁₆O₂
• 分子量: 384.434
• InChiKey: RINBJBPDZNREQZ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.1
• 重原子数：
  30
• 可旋转键数：
  0
• 环数：
  8.0
• sp3杂化的碳原子比例：
  0.14
• 拓扑面积：
  25.1
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为产物：
  描述：

  聯蒽 在 间氯过氧苯甲酸 作用下， 以 二氯甲烷 为溶剂， 反应 30.0h， 以74%的产率得到tetrahydrodiepoxydianthracene
  参考文献：
  名称：

  Matrix Isolation of 3,4-Benzocyclodeca-3,7,9-triene-1,5-diyne

  摘要：

  3,4-Benzocyclodeca-3,7,9-triene-1,5-diyne (3) has been synthesized from two different precursors and characterized by means of matrix-isolation spectroscopy. Energies, structures and IR spectra of the product, the intermediate 9,10-didehydroanthracene (4), and of the transition state of the Bergman cyclization 3 --> 4 have been calculated at the B3LYP/6-31G* level of theory.

  DOI：

  10.1002/(sici)1099-0690(199805)1998:5<799::aid-ejoc799>3.0.co;2-g

文献信息

• Herges, Rainer; Neumann, Helfried; Hampel, Frank, Angewandte Chemie, 1994, vol. 106, # 9, p. 1024 - 1026
  作者：Herges, Rainer、Neumann, Helfried、Hampel, Frank

  DOI：——

  日期：——
• Matrix Isolation of 3,4-Benzocyclodeca-3,7,9-triene-1,5-diyne
  作者：Carsten Kötting、Wolfram Sander、Stefan Kammermeier、Rainer Herges

  DOI：10.1002/(sici)1099-0690(199805)1998:5<799::aid-ejoc799>3.0.co;2-g

  日期：1998.5

  3,4-Benzocyclodeca-3,7,9-triene-1,5-diyne (3) has been synthesized from two different precursors and characterized by means of matrix-isolation spectroscopy. Energies, structures and IR spectra of the product, the intermediate 9,10-didehydroanthracene (4), and of the transition state of the Bergman cyclization 3 --> 4 have been calculated at the B3LYP/6-31G* level of theory.