(5E,18E)-tetrabenzo[d,h,m,q][1,3,10,12]tetraoxacyclooctadecine | 870483-76-4

• 分子结构分类: 有机化合物 - 苯类化合物
• 英文名称: (5E,18E)-tetrabenzo[d,h,m,q][1,3,10,12]tetraoxacyclooctadecine
• CAS: 870483-76-4
• 化学式: C₃₀H₂₄O₄
• 分子量: 448.518
• InChiKey: BFSHPSRZXHQIME-GHPQSQKNSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  7.17
• 重原子数：
  34.0
• 可旋转键数：
  0.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.07
• 拓扑面积：
  36.92
• 氢给体数：
  0.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  (5E,18E)-tetrabenzo[d,h,m,q][1,3,10,12]tetraoxacyclooctadecine 在 silver perchlorate 作用下， 以 四氢呋喃 为溶剂， 反应 1.0h， 生成
  参考文献：
  名称：

  Cup-shaped E,E-stilbenophane: synthesis, crystal structure and supramolecular chemistry

  摘要：

  A new E, E-stilbenophane was synthesised and characterised. The crystal structure of this cyclophane shows that this molecule has a cup-shaped structure, which hosts a phenyl ring of neighbouring molecule as guest in its cavity with a pi-pi distance of about 3.7 angstrom. Moreover, the NMR spectra and theoretical analysis (gauge-independent atomic orbitals (GIAO) and quantum theory of atoms in molecules (QTAIM)) suggest that the silver recognition by E, E-stilbenophane host molecules is based on cation-pi interactions in which the pi-electrons of the double bonds play a major role.

  DOI：

  10.1080/10610278.2012.678359
• 作为产物：
  描述：

  2,2'-methylenebis(oxy)bisbenzaldehyde 在 四氯化钛 、 锌 作用下， 以 四氢呋喃 为溶剂， 反应 12.0h， 以25%的产率得到(E)-dibenzo[d,h][1,3]dioxonine
  参考文献：
  名称：

  Cup-shaped E,E-stilbenophane: synthesis, crystal structure and supramolecular chemistry

  摘要：

  A new E, E-stilbenophane was synthesised and characterised. The crystal structure of this cyclophane shows that this molecule has a cup-shaped structure, which hosts a phenyl ring of neighbouring molecule as guest in its cavity with a pi-pi distance of about 3.7 angstrom. Moreover, the NMR spectra and theoretical analysis (gauge-independent atomic orbitals (GIAO) and quantum theory of atoms in molecules (QTAIM)) suggest that the silver recognition by E, E-stilbenophane host molecules is based on cation-pi interactions in which the pi-electrons of the double bonds play a major role.

  DOI：

  10.1080/10610278.2012.678359