3,20-di(2-pyridinyl)benzo<2",1":5,6:3",4":5',6'>diphenanthro<4,3-h:4',3',h'>diquinoline | 136805-53-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 喹啉及其衍生物
• 英文名称: 3,20-di(2-pyridinyl)benzo<2",1":5,6:3",4":5',6'>diphenanthro<4,3-h:4',3',h'>diquinoline
• CAS: 136805-53-3
• 化学式: C₅₄H₃₀N₄
• 分子量: 734.859
• InChiKey: NSIRFDQTYLNFPM-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  14.13
• 重原子数：
  58.0
• 可旋转键数：
  2.0
• 环数：
  13.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  51.56
• 氢给体数：
  0.0
• 氢受体数：
  4.0

反应信息

• 作为产物：
  描述：

  cis-11,11'-(1,2-ethenediyl)bis<3-(2-pyridinyl)phenanthro<4,3-h>quinoline> 在 碘 作用下， 以 甲苯 为溶剂， 反应 2.0h， 以35%的产率得到3,20-di(2-pyridinyl)benzo<2",1":5,6:3",4":5',6'>diphenanthro<4,3-h:4',3',h'>diquinoline
  参考文献：
  名称：

  Synthesis of the helicopodands: novel shapes for chiral clefts

  摘要：

  Helicopodands are a new class of chiral nonmacrocyclic ("podand") receptors with a helicene backbone ("helico"). At the termini of the helix, they form a preorganized cleft of pronounced asymmetric character which is aligned with convergent hydrogen bonding functionality. The synthetic routes to the two helicopodands 2 and 3 each include two photocyclodehydrogenation reactions. The X-ray crystal structure of 14, a direct helical precursor to 2 and 3, confirms the main structural features of the helicopodands. MMP2 calculations give a geometric description of 14 which is in reasonable agreement with the X-ray results.

  DOI：

  10.1021/jo00024a017