2,9,15,22-Tetraoxa-12,25,27,28-tetrazapentacyclo[21.3.1.110,14.03,8.016,21]octacosa-1(26),3,5,7,10,12,14(28),16,18,20,23(27),24-dodecaene | 1105065-95-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪类
• 英文名称: 2,9,15,22-Tetraoxa-12,25,27,28-tetrazapentacyclo[21.3.1.110,14.03,8.016,21]octacosa-1(26),3,5,7,10,12,14(28),16,18,20,23(27),24-dodecaene
• 英文别名: 2,9,15,22-tetraoxa-12,25,27,28-tetrazapentacyclo[21.3.1.110,14.03,8.016,21]octacosa-1(26),3,5,7,10,12,14(28),16,18,20,23(27),24-dodecaene
• CAS: 1105065-95-9
• 化学式: C₂₀H₁₂N₄O₄
• 分子量: 372.34
• InChiKey: GOARBSAWRJHPOM-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.2
• 重原子数：
  28
• 可旋转键数：
  0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  104
• 氢给体数：
  0
• 氢受体数：
  8

反应信息

• 作为反应物：
  描述：

  tetrakis(acetato)diaquadicopper(II) 、 2,9,15,22-Tetraoxa-12,25,27,28-tetrazapentacyclo[21.3.1.110,14.03,8.016,21]octacosa-1(26),3,5,7,10,12,14(28),16,18,20,23(27),24-dodecaene 以 二氯甲烷 、 乙腈 、 苯 为溶剂， 以68%的产率得到Dicopper;2,9,15,22-tetraoxa-12,25,27,28-tetrazapentacyclo[21.3.1.110,14.03,8.016,21]octacosa-1(26),3,5,7,10,12,14(28),16,18,20,23(27),24-dodecaene;tetraacetate
  参考文献：
  名称：

  协调驱动的自组装的离散和聚合铜（的II）和亚铜（II）的基础上oxacalix超分子结构[2]苯[2]吡嗪†

  摘要：

  草酸lix [2]苯[2]吡嗪1和2与铜（II），硝酸以及二聚体 四乙酸铜（II）被提出。配体1和2均采用1,3-交替构象，两个exo- Lewis基本位点在空间上向外定向。配体1与铜（II）离子通过两个桥联两个配体生成了一个离散的分子笼3铜2+离子在赤道区域。而1与四乙酸双铜（II）单元产生了离散的超分子复合物的形成4，用1：在之间亚铜2化学计量（II）单元和配体1，由于亚铜（较大尺寸和轴向配位模式II）单元。配体2的构象柔性可促进配位聚合物5和6在与之相互作用时形成。铜（II） 和 双铜（II）单位。配位聚合物5具有交替配体2和铜2+离子，而在配位聚合物6中，配体2充当轴向2连接节点，沿着聚合物链传播“桨轮” dicopper（II）单元。

  DOI：

  10.1039/c000180e
• 作为产物：
  描述：

  2,9,15,22,28,35-Hexaoxa-12,25,38,40,41,42-hexazaheptacyclo[34.3.1.110,14.123,27.03,8.016,21.029,34]dotetraconta-1(39),3,5,7,10,12,14(42),16,18,20,23(41),24,26,29,31,33,36(40),37-octadecaene 在 caesium carbonate 作用下， 以 二甲基亚砜 为溶剂， 反应 24.0h， 生成 2,9,15,22-Tetraoxa-12,25,27,28-tetrazapentacyclo[21.3.1.110,14.03,8.016,21]octacosa-1(26),3,5,7,10,12,14(28),16,18,20,23(27),24-dodecaene
  参考文献：
  名称：

  Synthesis, structure, and conformation of ortho-linked oxacalix[n]arene[n]hetarenes

  摘要：

  ortho-Linked oxacalix[n]arene[n]hetarenes (n=2, 3) were prepared by one-step cyclooligomerization of catechol and meta-dichlorinated nitrogen containing heterocycles or via a two-step reaction process. Solid state structure of the ortho-linked oxacalix[n]arene[n]hetarenes (n=2, 3) has been determined by X-ray crystallography. 1,3-Alternate and 1,3,5-alternate conformations were found for ortho-linked oxacalix[2]arene[2]pyrazine (1) and oxacalix[3]arene[3]pyrazine (2), respectively. However, a core conformation with C-3 symmetry was found for ortho-linked oxacalix[3]arene[3]pyrimidine (4), which is completely different from that of its isomer, compound 2. (C) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tet.2008.10.083

文献信息

• Synthesis and structure characterization of unsymmetrical oxacalix[2]benzene[2]pyrazines
  作者：Mei Li、Ming-Liang Ma、Xiao-Yan Li、Ke Wen

  DOI：10.1016/j.tet.2009.04.045

  日期：2009.6

  The synthesis of two unsymmetrically linked oxacalix[2]benzene[2]pyrazines (1 and 2) is described. X-ray single crystal structure analysis revealed a highly distorted 1,3-alternate conformation of compound 1 (containing ortho- and meta-diphenol components) and a distorted boat conformation of compound 2 (containing meta- and para-diphenol components). Oxacalix[2]benzene[2]pyrazine containing both ortho- and para-diphenol components was not obtained via similar synthetic strategy. (C) 2009 Elsevier Ltd. All rights reserved.
• Ma, Ming-Liang; Li, Xiao-Yan; Wen, Ke, Journal of the American Chemical Society, 2009, vol. 131, p. 8338 - 8339
  作者：Ma, Ming-Liang、Li, Xiao-Yan、Wen, Ke

  DOI：——

  日期：——
• Synthesis, structure, and conformation of ortho-linked oxacalix[n]arene[n]hetarenes
  作者：Mingliang Ma、Hongxiu Wang、Xiaoyan Li、Longqing Liu、Haishan Jin、Ke Wen

  DOI：10.1016/j.tet.2008.10.083

  日期：2009.1

  ortho-Linked oxacalix[n]arene[n]hetarenes (n=2, 3) were prepared by one-step cyclooligomerization of catechol and meta-dichlorinated nitrogen containing heterocycles or via a two-step reaction process. Solid state structure of the ortho-linked oxacalix[n]arene[n]hetarenes (n=2, 3) has been determined by X-ray crystallography. 1,3-Alternate and 1,3,5-alternate conformations were found for ortho-linked oxacalix[2]arene[2]pyrazine (1) and oxacalix[3]arene[3]pyrazine (2), respectively. However, a core conformation with C-3 symmetry was found for ortho-linked oxacalix[3]arene[3]pyrimidine (4), which is completely different from that of its isomer, compound 2. (C) 2008 Elsevier Ltd. All rights reserved.
• Coordination-driven self-assembly of discrete and polymeric copper(ii) and dicopper(ii) supramolecular structures based on oxacalix[2]benzene[2]pyrazines
  作者：Xiao-Yan Li、Long-Qing Liu、Ming-Liang Ma、Xiao-Li Zhao、Ke Wen

  DOI：10.1039/c000180e

  日期：——

  tetraacetate unit resulted in the formation of a discrete supramolecular complex 4 with 1 : 2 stoichiometry between the dicopper(II) unit and ligand 1, due to the larger size and axial coordination mode of the dicopper(II) unit. The conformationally flexible nature of ligand 2 facilitated the formation of coordination polymers 5 and 6 upon interaction with copper(II) and dicopper(II) units, respectively. Coordination

  草酸lix [2]苯[2]吡嗪1和2与铜（II），硝酸以及二聚体 四乙酸铜（II）被提出。配体1和2均采用1,3-交替构象，两个exo- Lewis基本位点在空间上向外定向。配体1与铜（II）离子通过两个桥联两个配体生成了一个离散的分子笼3铜2+离子在赤道区域。而1与四乙酸双铜（II）单元产生了离散的超分子复合物的形成4，用1：在之间亚铜2化学计量（II）单元和配体1，由于亚铜（较大尺寸和轴向配位模式II）单元。配体2的构象柔性可促进配位聚合物5和6在与之相互作用时形成。铜（II） 和 双铜（II）单位。配位聚合物5具有交替配体2和铜2+离子，而在配位聚合物6中，配体2充当轴向2连接节点，沿着聚合物链传播“桨轮” dicopper（II）单元。