2,16,22,29-Tetramethyl-2,4,6,12,14,16,18,20,22,24,26,29-dodecazahexacyclo[21.3.1.17,11.117,21.03,8.010,15]nonacosa-1(26),3(8),4,6,10(15),11,13,17,19,21(28),23(27),24-dodecaen-9-one | 1610616-19-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶并嘧啶类
• 英文名称: 2,16,22,29-Tetramethyl-2,4,6,12,14,16,18,20,22,24,26,29-dodecazahexacyclo[21.3.1.17,11.117,21.03,8.010,15]nonacosa-1(26),3(8),4,6,10(15),11,13,17,19,21(28),23(27),24-dodecaen-9-one
• CAS: 1610616-19-7
• 化学式: C₂₁H₁₈N₁₂O
• 分子量: 454.454
• InChiKey: PQTBEICMSLSCNO-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2
• 重原子数：
  34
• 可旋转键数：
  0
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.19
• 拓扑面积：
  140
• 氢给体数：
  0
• 氢受体数：
  9

反应信息

• 作为反应物：
  描述：

  2,16,22,29-Tetramethyl-2,4,6,12,14,16,18,20,22,24,26,29-dodecazahexacyclo[21.3.1.17,11.117,21.03,8.010,15]nonacosa-1(26),3(8),4,6,10(15),11,13,17,19,21(28),23(27),24-dodecaen-9-one 在 N-溴代丁二酰亚胺(NBS) 、 溶剂黄146 作用下， 反应 5.0h， 以90%的产率得到27,28-Dibromo-2,16,22,29-tetramethyl-2,4,6,12,14,16,18,20,22,24,26,29-dodecazahexacyclo[21.3.1.17,11.117,21.03,8.010,15]nonacosa-1(27),3,5,7,10,12,14,17(28),18,20,23,25-dodecaen-9-one
  参考文献：
  名称：

  Synthesis of functionalized azacalix[3]aromatics from azacalix[4]pyrimidine: unexpected macrocyclic transannular reactions

  摘要：

  The lower-rim formylated azacalix[4]pyrimidine underwent transannular Friedel-Crafts and dehydrogenative cross coupling reactions to afford, respectively, 2,4,5,7-tetraaza-9,10-dihydroacridine and -dihydroacridin-9-one containing azacalix[3]aromatics. Dihalogenation of the later compound produced resolvable inherently chiral azacalix[3]aromatics. (C) 2014 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetlet.2014.04.034
• 作为产物：
  描述：

  2,8,14,20-Tetramethyl-2,4,6,8,10,12,14,16,18,20,22,24-dodecazapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene-25-carbaldehyde 在 N-溴代丁二酰亚胺(NBS) 、 偶氮二异丁腈 作用下， 以 1,1,2,2-四氯乙烷 为溶剂， 反应 1.0h， 以73%的产率得到2,16,22,29-Tetramethyl-2,4,6,12,14,16,18,20,22,24,26,29-dodecazahexacyclo[21.3.1.17,11.117,21.03,8.010,15]nonacosa-1(26),3(8),4,6,10(15),11,13,17,19,21(28),23(27),24-dodecaen-9-one
  参考文献：
  名称：

  Synthesis of functionalized azacalix[3]aromatics from azacalix[4]pyrimidine: unexpected macrocyclic transannular reactions

  摘要：

  The lower-rim formylated azacalix[4]pyrimidine underwent transannular Friedel-Crafts and dehydrogenative cross coupling reactions to afford, respectively, 2,4,5,7-tetraaza-9,10-dihydroacridine and -dihydroacridin-9-one containing azacalix[3]aromatics. Dihalogenation of the later compound produced resolvable inherently chiral azacalix[3]aromatics. (C) 2014 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetlet.2014.04.034