3,10,17,20,27,34-Hexaoxa-40-azahexacyclo[34.3.1.04,9.011,16.021,26.028,33]tetraconta-1(40),4,6,8,11,13,15,21,23,25,28,30,32,36,38-pentadecaene | 131354-67-1

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 3,10,17,20,27,34-Hexaoxa-40-azahexacyclo[34.3.1.04,9.011,16.021,26.028,33]tetraconta-1(40),4,6,8,11,13,15,21,23,25,28,30,32,36,38-pentadecaene
• 英文别名: 3,10,17,20,27,34-hexaoxa-40-azahexacyclo[34.3.1.04,9.011,16.021,26.028,33]tetraconta-1(40),4,6,8,11,13,15,21,23,25,28,30,32,36,38-pentadecaene
• CAS: 131354-67-1
• 化学式: C₃₃H₂₇NO₆
• 分子量: 533.58
• InChiKey: BYEKXEKGRYBGCQ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.6
• 重原子数：
  40
• 可旋转键数：
  0
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.12
• 拓扑面积：
  68.3
• 氢给体数：
  0
• 氢受体数：
  7

反应信息

• 作为反应物：
  描述：

  3,10,17,20,27,34-Hexaoxa-40-azahexacyclo[34.3.1.04,9.011,16.021,26.028,33]tetraconta-1(40),4,6,8,11,13,15,21,23,25,28,30,32,36,38-pentadecaene 、 硝基苯 反应 12.0h， 生成 2,4,8,10,12,15-hexaoxa-6(2,6)-pyridina-1,3,9,11(1,2)-tetrabenzenacyclopentadecaphane compound with nitrobenzene (1:1)
  参考文献：
  名称：

  Macroring-neutral molecule complexation. Synthesis of biconcave pyridino hosts, complex formation, and x-ray crystal structures of two inclusion compounds

  摘要：

  A series of pyridino macrocycles 1-3(a-e) incorporating rigid bi- and triaryl ether segments in different ring positions have been synthesized. The effect of incorporation of these building blocks into a given macroring framework on the host properties for uncharged-molecule inclusion has been studied. Symmetric 21-membered macrorings 1c, 1d, or 2c, 2d with tri-o-phenylene, tri-2,3-naphthylene, or mixed phenylene naphthylene ether units are efficient hosts in solid-state complexation of dipolar-aprotic and apolar guests such as nitro compounds and nitriles as well as DMF, DMSO, THF, dioxane, or benzene. X-ray analyses of the solid-state complexes of 1d with PhNO2 (1:1) and MeCN (1:1) have been studied. It is shown that the presence of the triaryl ether segment induces a biconcave nonequally sided host conformation suitable for guest inclusion. The packing characterizes the host-guest topologies of the two inclusion compounds to be of (H-bonded) cavitate-type for the MeCN case and of interstitial channel type for the PhNO2 case. A comparative discussion of the present and previous results support the interpretation of hemispherand preorganization for the new host structures.

  DOI：

  10.1021/jo00003a055
• 作为产物：
  描述：

  2-苯甲氧基苯酚 在 palladium on activated charcoal 吡啶 、 copper(I) oxide 、 氢气 、 sodium hydride 、 potassium carbonate 作用下， 以 四氢呋喃 、 乙酸乙酯 为溶剂， 25.0 ℃ 、303.98 kPa 条件下， 反应 32.0h， 生成 3,10,17,20,27,34-Hexaoxa-40-azahexacyclo[34.3.1.04,9.011,16.021,26.028,33]tetraconta-1(40),4,6,8,11,13,15,21,23,25,28,30,32,36,38-pentadecaene
  参考文献：
  名称：

  Macroring-neutral molecule complexation. Synthesis of biconcave pyridino hosts, complex formation, and x-ray crystal structures of two inclusion compounds

  摘要：

  A series of pyridino macrocycles 1-3(a-e) incorporating rigid bi- and triaryl ether segments in different ring positions have been synthesized. The effect of incorporation of these building blocks into a given macroring framework on the host properties for uncharged-molecule inclusion has been studied. Symmetric 21-membered macrorings 1c, 1d, or 2c, 2d with tri-o-phenylene, tri-2,3-naphthylene, or mixed phenylene naphthylene ether units are efficient hosts in solid-state complexation of dipolar-aprotic and apolar guests such as nitro compounds and nitriles as well as DMF, DMSO, THF, dioxane, or benzene. X-ray analyses of the solid-state complexes of 1d with PhNO2 (1:1) and MeCN (1:1) have been studied. It is shown that the presence of the triaryl ether segment induces a biconcave nonequally sided host conformation suitable for guest inclusion. The packing characterizes the host-guest topologies of the two inclusion compounds to be of (H-bonded) cavitate-type for the MeCN case and of interstitial channel type for the PhNO2 case. A comparative discussion of the present and previous results support the interpretation of hemispherand preorganization for the new host structures.

  DOI：

  10.1021/jo00003a055

文献信息

• Macroring-neutral molecule complexation. Synthesis of biconcave pyridino hosts, complex formation, and x-ray crystal structures of two inclusion compounds
  作者：Edwin Weber、Hans Juergen Koehler、Hans Reuter

  DOI：10.1021/jo00003a055

  日期：1991.2

  A series of pyridino macrocycles 1-3(a-e) incorporating rigid bi- and triaryl ether segments in different ring positions have been synthesized. The effect of incorporation of these building blocks into a given macroring framework on the host properties for uncharged-molecule inclusion has been studied. Symmetric 21-membered macrorings 1c, 1d, or 2c, 2d with tri-o-phenylene, tri-2,3-naphthylene, or mixed phenylene naphthylene ether units are efficient hosts in solid-state complexation of dipolar-aprotic and apolar guests such as nitro compounds and nitriles as well as DMF, DMSO, THF, dioxane, or benzene. X-ray analyses of the solid-state complexes of 1d with PhNO2 (1:1) and MeCN (1:1) have been studied. It is shown that the presence of the triaryl ether segment induces a biconcave nonequally sided host conformation suitable for guest inclusion. The packing characterizes the host-guest topologies of the two inclusion compounds to be of (H-bonded) cavitate-type for the MeCN case and of interstitial channel type for the PhNO2 case. A comparative discussion of the present and previous results support the interpretation of hemispherand preorganization for the new host structures.