1(2),5(2)-dimethyl-1(4),1(6),5(4),5(6)-tetra-tert-butyl-3(4),3(6),7(4),7(6)-tetranitro-2,4,6,8-tetraoxa-1,3,5,7(1,3)-tetrabenzenacyclooctaphane | 1201826-98-3

• 分子结构分类: 有机化合物 - 有机1,3-偶极化合物 - 烯丙基型1,3-偶极有机化合物
• 英文名称: 1(2),5(2)-dimethyl-1(4),1(6),5(4),5(6)-tetra-tert-butyl-3(4),3(6),7(4),7(6)-tetranitro-2,4,6,8-tetraoxa-1,3,5,7(1,3)-tetrabenzenacyclooctaphane
• 英文别名: 10,12,22,24-Tetratert-butyl-25,27-dimethyl-4,6,16,18-tetranitro-2,8,14,20-tetraoxapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene；10,12,22,24-tetratert-butyl-25,27-dimethyl-4,6,16,18-tetranitro-2,8,14,20-tetraoxapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene
• CAS: 1201826-98-3
• 化学式: C₄₂H₄₈N₄O₁₂
• 分子量: 800.863
• InChiKey: ASXINXYZBUAEOB-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  12.8
• 重原子数：
  58
• 可旋转键数：
  4
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.43
• 拓扑面积：
  236
• 氢给体数：
  0
• 氢受体数：
  12

反应信息

• 作为产物：
  描述：

  4,6-di-tert-butyl-2-methylresorcinol 、 1,5-二氟-2,4-二硝基苯 在 cesium fluoride 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 2.0h， 以70%的产率得到1(2),5(2)-dimethyl-1(4),1(6),5(4),5(6)-tetra-tert-butyl-3(4),3(6),7(4),7(6)-tetranitro-2,4,6,8-tetraoxa-1,3,5,7(1,3)-tetrabenzenacyclooctaphane
  参考文献：
  名称：

  Synthesis and solid state structure of oxacalix[4]arenes bearing four nitro groups and four tert-butyl groups at their extra-annular positions

  摘要：

  Four oxacalix[4]arene derivatives, in which 1,3-dinitrobenzene units and 13-di-tert-butylbenzene units are incorporated in alternating order, were synthesized by aromatic nucleophilic substitution. The introduction of the tert-butyl groups increased the stability of the macrocycles against nucleophilic C-O bond cleavage. X-ray crystal structure analyses reveal that the oxacalixarenes adopt an unsymmetrical 13-alternate conformation. The bulky substituents did not disturb the conjugation between the bridging oxygen atoms and the dinitrobenzene rings. (C) 2009 Elsevier Ltd. All rights reserved,

  DOI：

  10.1016/j.tet.2009.09.116

文献信息

• Synthesis and solid state structure of oxacalix[4]arenes bearing four nitro groups and four tert-butyl groups at their extra-annular positions
  作者：Shuichiro Akagi、Yusuke Yasukawa、Kazuhiro Kobayashi、Hisatoshi Konishi

  DOI：10.1016/j.tet.2009.09.116

  日期：2009.11

  Four oxacalix[4]arene derivatives, in which 1,3-dinitrobenzene units and 13-di-tert-butylbenzene units are incorporated in alternating order, were synthesized by aromatic nucleophilic substitution. The introduction of the tert-butyl groups increased the stability of the macrocycles against nucleophilic C-O bond cleavage. X-ray crystal structure analyses reveal that the oxacalixarenes adopt an unsymmetrical 13-alternate conformation. The bulky substituents did not disturb the conjugation between the bridging oxygen atoms and the dinitrobenzene rings. (C) 2009 Elsevier Ltd. All rights reserved,