11,23,35-Tritert-butyl-1,9,11,13,21,23,25,33,35,38,40,42-dodecazaheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-3(42),4,6,15(40),16,18,27,29,31(38)-nonaene-37,39,41-trione | 1238036-65-1

• 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: 11,23,35-Tritert-butyl-1,9,11,13,21,23,25,33,35,38,40,42-dodecazaheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-3(42),4,6,15(40),16,18,27,29,31(38)-nonaene-37,39,41-trione
• CAS: 1238036-65-1
• 化学式: C₄₂H₆₀N₁₂O₃
• 分子量: 781.017
• InChiKey: YXFJQZXHMHCEPR-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.4
• 重原子数：
  57
• 可旋转键数：
  3
• 环数：
  7.0
• sp3杂化的碳原子比例：
  0.57
• 拓扑面积：
  119
• 氢给体数：
  0
• 氢受体数：
  9

反应信息

• 作为反应物：
  描述：

  11,23,35-Tritert-butyl-1,9,11,13,21,23,25,33,35,38,40,42-dodecazaheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-3(42),4,6,15(40),16,18,27,29,31(38)-nonaene-37,39,41-trione 在 氟硼酸钠 作用下， 以 氘代乙腈 为溶剂， 生成
  参考文献：
  名称：

  碱金属离子作为大环吡啶基尿素主体的结构和识别性质的探针

  摘要：

  我们报告一锅合成的三个对称的大环吡啶基尿素主体。X射线晶体研究用于确认游离主体及其与碱金属离子的主体·客体络合物的结构。这些固态研究揭示了对于结合阳离子（Li +，Na +和K +）重要的相互作用。在溶液（CD 3 CN）中评估了这些主体对碱金属盐的亲和力，并将溶液配合物的化学计量与它们的固态结构进行了比较。这些宿主中有两个显示出对LiBF 4的高度亲和力，这主要是由于尿素氧与阳离子与吡啶氮之间的强相互作用，导致了额外的稳定化相互作用。

  DOI：

  10.1021/jo1009596
• 作为产物：
  描述：

  2,6-双(溴甲基)吡啶 、 5-叔-丁基-1,3,5-三嗪烷-2-酮 在 lithium hydride 作用下， 以 四氢呋喃 为溶剂， 反应 86.0h， 以24%的产率得到11,23,35-Tritert-butyl-1,9,11,13,21,23,25,33,35,38,40,42-dodecazaheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-3(42),4,6,15(40),16,18,27,29,31(38)-nonaene-37,39,41-trione
  参考文献：
  名称：

  1D coordination network formed by a cadmium based pyridyl urea helical monomer

  摘要：

  Herein, we report the metal complexation properties of a macrocyclic ligand (L) that contains three pyridines as well as three urea groups. Linear and strand like ligands are typically used to afford helical coordination polymer. Our reported macrocyclic ligand (L) has remarkable flexibility and can twist upon dative bond formation. Two macrocyclic ligands complex with three cadmium atoms to form a helicate monomeric structure [Cd3L2(H2O)(6)(CH3CN)(2)](6+), which extends to a 1D polymeric structure via hydrogen-bonding. We also investigated the binding property of this new ligand in solution by NMR and UV-Vis spectroscopy. These results together with diffusion NMR studies suggest that in solution this ligand also forms an oligomeric complex with cadmium. (C) 2011 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.ica.2011.07.034

文献信息

• 1D coordination network formed by a cadmium based pyridyl urea helical monomer
  作者：Kinkini Roy、Mark D. Smith、Linda S. Shimizu

  DOI：10.1016/j.ica.2011.07.034

  日期：2011.10

  Herein, we report the metal complexation properties of a macrocyclic ligand (L) that contains three pyridines as well as three urea groups. Linear and strand like ligands are typically used to afford helical coordination polymer. Our reported macrocyclic ligand (L) has remarkable flexibility and can twist upon dative bond formation. Two macrocyclic ligands complex with three cadmium atoms to form a helicate monomeric structure [Cd3L2(H2O)(6)(CH3CN)(2)](6+), which extends to a 1D polymeric structure via hydrogen-bonding. We also investigated the binding property of this new ligand in solution by NMR and UV-Vis spectroscopy. These results together with diffusion NMR studies suggest that in solution this ligand also forms an oligomeric complex with cadmium. (C) 2011 Elsevier B.V. All rights reserved.
• Alkali Metal Ions As Probes of Structure and Recognition Properties of Macrocyclic Pyridyl Urea Hosts
  作者：Kinkini Roy、Chun Wang、Mark D. Smith、Perry J. Pellechia、Linda S. Shimizu

  DOI：10.1021/jo1009596

  日期：2010.8.20

  one-pot synthesis of three symmetrical macrocyclic pyridyl urea hosts. X-ray crystal studies were used to confirm the structures of the free hosts and their host·guest complexes with alkali metal ions. These solid-state studies revealed the interactions that were important for binding cations (Li+, Na+, and K+). The affinity of these hosts for alkali metal salts were evaluated in solution (CD3CN), and

  我们报告一锅合成的三个对称的大环吡啶基尿素主体。X射线晶体研究用于确认游离主体及其与碱金属离子的主体·客体络合物的结构。这些固态研究揭示了对于结合阳离子（Li +，Na +和K +）重要的相互作用。在溶液（CD 3 CN）中评估了这些主体对碱金属盐的亲和力，并将溶液配合物的化学计量与它们的固态结构进行了比较。这些宿主中有两个显示出对LiBF 4的高度亲和力，这主要是由于尿素氧与阳离子与吡啶氮之间的强相互作用，导致了额外的稳定化相互作用。