| 127032-77-3

• 分子结构分类: 有机化合物 - 木脂素、新木脂素和相关化合物 - 芳基四氢萘木脂素
• CAS: 127032-77-3
• 化学式: C₁₀₄H₆₆
• 分子量: 1315.67
• InChiKey: LPDAXJNCJLISEC-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  22.58
• 重原子数：
  104.0
• 可旋转键数：
  0.0
• 环数：
  36.0
• sp3杂化的碳原子比例：
  0.17
• 拓扑面积：
  0.0
• 氢给体数：
  0.0
• 氢受体数：
  0.0

反应信息

• 作为反应物：
  描述：

  在 溴 作用下， 以 四氯乙烯 为溶剂， 反应 4.0h， 以85%的产率得到supertriptycene
  参考文献：
  名称：

  Supertriptycene, C104H62

  摘要：

  DOI：

  10.1021/ja00165a080
• 作为产物：
  描述：

  1,4,1',4'-tetrahydro-1,4:1',4'-di-o-benzeno-2,2'-binaphthyl 、 Icosacyclo[38.6.6.67,14.617,24.630,37.24,27.02,39.03,28.05,26.06,15.08,13.016,25.018,23.029,38.031,36.041,46.047,52.053,58.061,66.067,72]doheptaconta-2(39),3(28),5(26),6(15),8,10,12,16(25),18,20,22,29(38),31,33,35,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71-hentriacontaene 以 萘烷 为溶剂， 反应 8.0h， 以89%的产率得到
  参考文献：
  名称：

  Supertriptycene, C104H62

  摘要：

  DOI：

  10.1021/ja00165a080

文献信息

• Synthesis of supertriptycene and two related iptycenes
  作者：Khalil Shahlai、Harold Hart

  DOI：10.1021/jo00024a037

  日期：1991.11

  A 10-step 23-30% overall yield synthesis of supertriptycene (2) from vinyl chloride 5 is described. Anthracene 3 is the key intermediate, prepared from 5 in six steps and 41-53% yield (Scheme II). trans-1,2-Dichloroethene adds to 3 to give adduct 22 (94%), which is then converted to 2 in three steps and 70% yield (Scheme IV). A key step in the latter sequence is the remarkable cycloaddition of unactivated alkene 26 to hindered diene 4 in excellent yield. Supertriptycene (2), C104H62, shows only seven peaks in its H-1 NMR spectrum and 12 peaks in its C-13 NMR spectrum, consistent with its D3h symmetry. The hydrocarbon is stable to well over 500-degrees-C. Anthracene 3 was also converted to undecaiptycene 12 and to tridecaiptycene 16; the latter was also independently synthesized in two steps from alkene 26 and diene 28.