3,6,17,20,31,34-Hexaoxa-40-azahexacyclo[34.3.1.07,16.09,14.021,30.023,28]tetraconta-1(40),7,9,11,13,15,21,23,25,27,29,36,38-tridecaene | 131354-62-6

• 分子结构分类: 有机化合物 - 苯类化合物 - 萘
• 英文名称: 3,6,17,20,31,34-Hexaoxa-40-azahexacyclo[34.3.1.07,16.09,14.021,30.023,28]tetraconta-1(40),7,9,11,13,15,21,23,25,27,29,36,38-tridecaene
• CAS: 131354-62-6
• 化学式: C₃₃H₃₁NO₆
• 分子量: 537.612
• InChiKey: KOJJAJZDKIAOQY-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.8
• 重原子数：
  40
• 可旋转键数：
  0
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.24
• 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：

  3,6,17,20,31,34-Hexaoxa-40-azahexacyclo[34.3.1.07,16.09,14.021,30.023,28]tetraconta-1(40),7,9,11,13,15,21,23,25,27,29,36,38-tridecaene 、 二甲基亚砜 反应 12.0h， 生成
  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-(2-phenylmethoxyethoxy)-3-[2-[3-(2-phenylmethoxyethoxy)naphthalen-2-yl]oxyethoxy]naphthalene 在 palladium on activated charcoal 氢气 、 sodium hydride 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 8.0h， 生成 3,6,17,20,31,34-Hexaoxa-40-azahexacyclo[34.3.1.07,16.09,14.021,30.023,28]tetraconta-1(40),7,9,11,13,15,21,23,25,27,29,36,38-tridecaene
  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

• WEBER, EDWIN;KOHLER, HANS-JURGEN;REUTER, HANS, J. QRG. CHEM., 56,(1991) N, C. 1236-1242
  作者：WEBER, EDWIN、KOHLER, HANS-JURGEN、REUTER, HANS

  DOI：——

  日期：——
• 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.