21,43-Ditert-butyl-10,10,32,32-tetramethyl-2,3,4,16,17,18,24,25,26,38,39,40,47,48,52,53-hexadecazaundecacyclo[39.3.1.12,5.16,9.111,14.115,18.119,23.124,27.128,31.133,36.137,40]tetrapentaconta-1(45),3,5(54),6,8,11,13,15(51),16,19(50),20,22,25,27(49),28,30,33,35,37(46),38,41,43-docosaene | 1252020-46-4

• 分子结构分类: 有机化合物 - 苯类化合物
• 英文名称: 21,43-Ditert-butyl-10,10,32,32-tetramethyl-2,3,4,16,17,18,24,25,26,38,39,40,47,48,52,53-hexadecazaundecacyclo[39.3.1.12,5.16,9.111,14.115,18.119,23.124,27.128,31.133,36.137,40]tetrapentaconta-1(45),3,5(54),6,8,11,13,15(51),16,19(50),20,22,25,27(49),28,30,33,35,37(46),38,41,43-docosaene
• 英文别名: 21,43-ditert-butyl-10,10,32,32-tetramethyl-2,3,4,16,17,18,24,25,26,38,39,40,47,48,52,53-hexadecazaundecacyclo[39.3.1.12,5.16,9.111,14.115,18.119,23.124,27.128,31.133,36.137,40]tetrapentaconta-1(45),3,5(54),6,8,11,13,15(51),16,19(50),20,22,25,27(49),28,30,33,35,37(46),38,41,43-docosaene
• CAS: 1252020-46-4
• 化学式: C₅₀H₅₂N₁₆
• 分子量: 877.07
• InChiKey: XFNMICNLYBHBFS-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  8.7
• 重原子数：
  66
• 可旋转键数：
  2
• 环数：
  11.0
• sp3杂化的碳原子比例：
  0.28
• 拓扑面积：
  186
• 氢给体数：
  4
• 氢受体数：
  8

反应信息

• 作为反应物：
  描述：

  21,43-Ditert-butyl-10,10,32,32-tetramethyl-2,3,4,16,17,18,24,25,26,38,39,40,47,48,52,53-hexadecazaundecacyclo[39.3.1.12,5.16,9.111,14.115,18.119,23.124,27.128,31.133,36.137,40]tetrapentaconta-1(45),3,5(54),6,8,11,13,15(51),16,19(50),20,22,25,27(49),28,30,33,35,37(46),38,41,43-docosaene 、 tris(tetra-n-butylammonium) hydrogen pyrophosphate 以 氯仿 为溶剂， 生成
  参考文献：
  名称：

  A Pyrrolyl-Based Triazolophane: A Macrocyclic Receptor With CH and NH Donor Groups That Exhibits a Preference for Pyrophosphate Anions

  摘要：

  A pyrrolyl-based triazolophane, incorporating CH and NH donor groups, acts as a receptor for the pyrophosphate anion in chloroform solution. It shows selectivity for this trianion, followed by HSO4- > H2PO4- > Cl- > Br- (all as the corresponding tetrabutylammonium salts), with NH-anion interactions being more important than CH-anion interactions. In the solid state, the receptor binds the pyrophosphate anion in a clip-like slot via NH and CH hydrogen bonds.

  DOI：

  10.1021/ja107098r
• 作为产物：
  描述：

  1-[3-tert-butyl-5-[4-(1H-pyrrol-2-yl)triazol-1-yl]phenyl]-4-(1H-pyrrol-2-yl)triazole 、 丙酮 在 三氟乙酸 、 sodium hydroxide 作用下， 反应 3.0h， 以10%的产率得到21,43-Ditert-butyl-10,10,32,32-tetramethyl-2,3,4,16,17,18,24,25,26,38,39,40,47,48,52,53-hexadecazaundecacyclo[39.3.1.12,5.16,9.111,14.115,18.119,23.124,27.128,31.133,36.137,40]tetrapentaconta-1(45),3,5(54),6,8,11,13,15(51),16,19(50),20,22,25,27(49),28,30,33,35,37(46),38,41,43-docosaene
  参考文献：
  名称：

  A Pyrrolyl-Based Triazolophane: A Macrocyclic Receptor With CH and NH Donor Groups That Exhibits a Preference for Pyrophosphate Anions

  摘要：

  A pyrrolyl-based triazolophane, incorporating CH and NH donor groups, acts as a receptor for the pyrophosphate anion in chloroform solution. It shows selectivity for this trianion, followed by HSO4- > H2PO4- > Cl- > Br- (all as the corresponding tetrabutylammonium salts), with NH-anion interactions being more important than CH-anion interactions. In the solid state, the receptor binds the pyrophosphate anion in a clip-like slot via NH and CH hydrogen bonds.

  DOI：

  10.1021/ja107098r