3,6,13,20,27,30-Hexaoxa-36-azapentacyclo[30.3.1.07,12.014,19.021,26]hexatriaconta-1(36),7,9,11,14,16,18,21,23,25,32,34-dodecaene | 104165-43-7

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 3,6,13,20,27,30-Hexaoxa-36-azapentacyclo[30.3.1.07,12.014,19.021,26]hexatriaconta-1(36),7,9,11,14,16,18,21,23,25,32,34-dodecaene
• CAS: 104165-43-7
• 化学式: C₂₉H₂₇NO₆
• 分子量: 485.536
• InChiKey: DDOTVJFOXXHWRL-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.7
• 重原子数：
  36
• 可旋转键数：
  0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.21
• 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：

  3,6,13,20,27,30-Hexaoxa-36-azapentacyclo[30.3.1.07,12.014,19.021,26]hexatriaconta-1(36),7,9,11,14,16,18,21,23,25,32,34-dodecaene 、 氯乙腈 反应 12.0h， 生成 2-chloroacetonitrile compound with 2,4,6,9,13,16-hexaoxa-11(2,6)-pyridina-1,3,5(1,2)-tribenzenacyclohexadecaphane (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：

  木榴油 在 palladium on activated charcoal 氢气 、 三溴化硼 、 sodium hydride 、 caesium carbonate 作用下， 以 四氢呋喃 、 二氯甲烷 、 乙酸乙酯 为溶剂， 80.0 ℃ 、303.98 kPa 条件下， 反应 18.0h， 生成 3,6,13,20,27,30-Hexaoxa-36-azapentacyclo[30.3.1.07,12.014,19.021,26]hexatriaconta-1(36),7,9,11,14,16,18,21,23,25,32,34-dodecaene
  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

• Enclave inclusion of nitromethane by a new crown host. X-Ray crystal structure of the inclusion complex and host selectivity properties
  作者：Edwin Weber、Sybille Franken、Heinrich Puff、Jochen Ahrendt

  DOI：10.1039/c39860000467

  日期：——

  A 21-membered macroring (1) incorporating as characteristic building blocks a 2,6-bridged pyridino site and three adjacent catechol moieties is shown to form selectively an inclusion complex with nitromethane, the crystal structure of which demonstrates a completely encapsulated guest molecule.

  结合了2，6-桥接的吡啶基位点和三个相邻的邻苯二酚部分的21元巨环（1）被显示与硝基甲烷选择性地形成了包合物，该化合物的晶体结构表明其被完全包封了客体分子。
• 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：——