10,12,30,32,47,49-Hexanitro-8,14,28,34,45,51-hexaoxa-2,20,22,40,61,67-hexazatridecacyclo[19.19.15.24,7.215,18.224,27.235,38.241,44.252,55.13,39.19,13.119,23.129,33.146,50]doheptaconta-1(40),2,4,6,9(70),10,12,15,17,19,21,23(67),24(66),25,27(65),29,31,33(64),35(63),36,38(62),39(61),41(60),42,44(59),46(58),47,49,52(57),53,55,68,71-tritriacontaene | 1450927-72-6

• 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: 10,12,30,32,47,49-Hexanitro-8,14,28,34,45,51-hexaoxa-2,20,22,40,61,67-hexazatridecacyclo[19.19.15.24,7.215,18.224,27.235,38.241,44.252,55.13,39.19,13.119,23.129,33.146,50]doheptaconta-1(40),2,4,6,9(70),10,12,15,17,19,21,23(67),24(66),25,27(65),29,31,33(64),35(63),36,38(62),39(61),41(60),42,44(59),46(58),47,49,52(57),53,55,68,71-tritriacontaene
• 英文别名: 10,12,30,32,47,49-hexanitro-8,14,28,34,45,51-hexaoxa-2,20,22,40,61,67-hexazatridecacyclo[19.19.15.24,7.215,18.224,27.235,38.241,44.252,55.13,39.19,13.119,23.129,33.146,50]doheptaconta-1(40),2,4,6,9(70),10,12,15,17,19,21,23(67),24(66),25,27(65),29,31,33(64),35(63),36,38(62),39(61),41(60),42,44(59),46(58),47,49,52(57),53,55,68,71-tritriacontaene
• CAS: 1450927-72-6
• 化学式: C₆₀H₃₀N₁₂O₁₈
• 分子量: 1206.97
• InChiKey: OYSHENQIGHJGMY-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  12.3
• 重原子数：
  90
• 可旋转键数：
  0
• 环数：
  38.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  431
• 氢给体数：
  0
• 氢受体数：
  24

反应信息

• 作为产物：
  描述：

  1,5-二氟-2,4-二硝基苯 、 2,4,6-三(4-羟基苯基)-1,3,5-三嗪 在 caesium carbonate 作用下， 以 二甲基亚砜 为溶剂， 反应 2.0h， 以32.5%的产率得到10,12,30,32,47,49-Hexanitro-8,14,28,34,45,51-hexaoxa-2,20,22,40,61,67-hexazatridecacyclo[19.19.15.24,7.215,18.224,27.235,38.241,44.252,55.13,39.19,13.119,23.129,33.146,50]doheptaconta-1(40),2,4,6,9(70),10,12,15,17,19,21,23(67),24(66),25,27(65),29,31,33(64),35(63),36,38(62),39(61),41(60),42,44(59),46(58),47,49,52(57),53,55,68,71-tritriacontaene
  参考文献：
  名称：

  Trigonal prismatic bicyclocalixaromatics, synthesis and structures

  摘要：

  Two trigonal prismatic bicyclooxacalixarenes 1 and 2 were obtained by condensation reaction of 1,3,5-tri(p-hydroxyphenyl)benzene and 2,4,6-tri(p-hydroxyphenyl)triazine, respectively, with 1,5-difluoro-2,4-dinitrobenzene. Single crystal structural analysis revealed that the bicyclooxacalixarene 1 adopts a distorted triangular prismatic structure. Bicyclooxacalixarene 2, however, possesses an almost D-3h symmetric triangular prismatic structure. The colorimetric changes in the acetone solutions of 1 or 2 upon addition of certain anions have been found highly relevant to the nitro-substituents in the phenyl pillars, not to their macrocyclic structures.

  DOI：

  10.1080/10610278.2013.792339

文献信息

• Trigonal prismatic bicyclocalixaromatics, synthesis and structures
  作者：Li Wang、Lan-Xi Zheng、Ming-Liang Ma、Xiao-Li Zhao、Yaho A. Liu、Xian-Qiang Mi、Biao Jiang、Ke Wen

  DOI：10.1080/10610278.2013.792339

  日期：2013.7.1

  Two trigonal prismatic bicyclooxacalixarenes 1 and 2 were obtained by condensation reaction of 1,3,5-tri(p-hydroxyphenyl)benzene and 2,4,6-tri(p-hydroxyphenyl)triazine, respectively, with 1,5-difluoro-2,4-dinitrobenzene. Single crystal structural analysis revealed that the bicyclooxacalixarene 1 adopts a distorted triangular prismatic structure. Bicyclooxacalixarene 2, however, possesses an almost D-3h symmetric triangular prismatic structure. The colorimetric changes in the acetone solutions of 1 or 2 upon addition of certain anions have been found highly relevant to the nitro-substituents in the phenyl pillars, not to their macrocyclic structures.