2,8,14,20,26,32,38,44,50-Nonamethyl-2,8,14,20,26,32,38,44,50,55,56,57,58,59,60,61,62,63-octadecazadecacyclo[49.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43.145,49]trihexaconta-1(55),3(63),4,6,9(62),10,12,15(61),16,18,21(60),22,24,27(59),28,30,33,35,37(58),39,41,43(57),45,47,49(56),51,53-heptacosaene | 1032745-48-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• 英文名称: 2,8,14,20,26,32,38,44,50-Nonamethyl-2,8,14,20,26,32,38,44,50,55,56,57,58,59,60,61,62,63-octadecazadecacyclo[49.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43.145,49]trihexaconta-1(55),3(63),4,6,9(62),10,12,15(61),16,18,21(60),22,24,27(59),28,30,33,35,37(58),39,41,43(57),45,47,49(56),51,53-heptacosaene
• 英文别名: 2,8,14,20,26,32,38,44,50-nonamethyl-2,8,14,20,26,32,38,44,50,55,56,57,58,59,60,61,62,63-octadecazadecacyclo[49.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43.145,49]trihexaconta-1(55),3(63),4,6,9(62),10,12,15(61),16,18,21(60),22,24,27(59),28,30,33,35,37(58),39,41,43(57),45,47,49(56),51,53-heptacosaene
• CAS: 1032745-48-4
• 化学式: C₅₄H₅₄N₁₈
• 分子量: 955.143
• InChiKey: XFIYEGVDSOFKNN-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  11.5
• 重原子数：
  72
• 可旋转键数：
  0
• 环数：
  10.0
• sp3杂化的碳原子比例：
  0.17
• 拓扑面积：
  145
• 氢给体数：
  0
• 氢受体数：
  18

反应信息

• 作为产物：
  描述：

  N2,N6-dimethyl-N2-(6-(methyl(6-(methylamino)pyridin-2-yl)amino)pyridin-2-yl)-N6-(6-(methylamino)pyridin-2-yl)pyridine-2,6-diamine 、 N2,N2'-(pyridine-2,6-diyl)bis(N6-(6-bromopyridin-2-yl)-N2,N6-dimethylpyridine-2,6-diamine) 在 tris(dibenzylideneacetone)dipalladium (0) 、 1,3-双(二苯基膦)丙烷 、 sodium t-butanolate 作用下， 以 甲苯 为溶剂， 反应 8.0h， 以40%的产率得到2,8,14,20,26,32,38,44,50-Nonamethyl-2,8,14,20,26,32,38,44,50,55,56,57,58,59,60,61,62,63-octadecazadecacyclo[49.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43.145,49]trihexaconta-1(55),3(63),4,6,9(62),10,12,15(61),16,18,21(60),22,24,27(59),28,30,33,35,37(58),39,41,43(57),45,47,49(56),51,53-heptacosaene
  参考文献：
  名称：

  Synthesis of Large Macrocyclic Azacalix[n]pyridines (n = 6 − 9) and Their Complexation with Fullerenes C₆₀ and C₇₀

  摘要：

  Large methylazacalix[n]pyridines (n = 6-9) were synthesized effectively from the Pd-catalyzed macrocyclic fragment coupling reactions between alpha,omega-dibrominated and alpha,omega-diaminated linear oligomers. As macrocyclic host molecules, they formed a 1:1 complex with fullerenes C-60 and C-70 with association constants ranging from 3 x 10(4) to 1 x 10(5) M-1.

  DOI：

  10.1021/ol800840m

文献信息

• Synthesis of Large Macrocyclic Azacalix[<i>n</i>]pyridines (<i>n</i> = 6 − 9) and Their Complexation with Fullerenes C₆₀ and C₇₀
  作者：En-Xuan Zhang、De-Xian Wang、Qi-Yu Zheng、Mei-Xiang Wang

  DOI：10.1021/ol800840m

  日期：2008.6.1

  Large methylazacalix[n]pyridines (n = 6-9) were synthesized effectively from the Pd-catalyzed macrocyclic fragment coupling reactions between alpha,omega-dibrominated and alpha,omega-diaminated linear oligomers. As macrocyclic host molecules, they formed a 1:1 complex with fullerenes C-60 and C-70 with association constants ranging from 3 x 10(4) to 1 x 10(5) M-1.