5,7,12,13b,13c,14-hexahydro-1,4-dimethoxy-13b,13c-diphenyl-6H,13H-5a,6a,12a,13a-tetraazabenz<5,6>azuleno<2,1,8-ija>benzazulene-6,13-dione | 133729-62-1

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 二苯乙烯类
• 英文名称: 5,7,12,13b,13c,14-hexahydro-1,4-dimethoxy-13b,13c-diphenyl-6H,13H-5a,6a,12a,13a-tetraazabenz<5,6>azuleno<2,1,8-ija>benzazulene-6,13-dione
• 英文别名: 5,7,12,13b,13c,14-hexahydro-1,4-dimethoxy-13b,13c-diphenyl-6H,13H-5a,6a,12a,13a-tetraazabenz[5,6]azuleno(2,1,8-ija)benz[f]azulene-6,13-dione；4,7-Dimethoxy-22,23-diphenyl-1,10,12,21-tetrazahexacyclo[19.2.1.03,8.010,23.012,22.014,19]tetracosa-3,5,7,14,16,18-hexaene-11,24-dione；4,7-dimethoxy-22,23-diphenyl-1,10,12,21-tetrazahexacyclo[19.2.1.03,8.010,23.012,22.014,19]tetracosa-3,5,7,14,16,18-hexaene-11,24-dione
• CAS: 133729-62-1
• 化学式: C₃₄H₃₀N₄O₄
• 分子量: 558.637
• InChiKey: FEZDQPLZFYALSV-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.8
• 重原子数：
  42
• 可旋转键数：
  4
• 环数：
  8.0
• sp3杂化的碳原子比例：
  0.24
• 拓扑面积：
  65.6
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  3a,6a-二苯基甘脲 在 氯化亚砜 、 四氯化锡 作用下， 生成 5,7,12,13b,13c,14-hexahydro-1,4-dimethoxy-13b,13c-diphenyl-6H,13H-5a,6a,12a,13a-tetraazabenz<5,6>azuleno<2,1,8-ija>benzazulene-6,13-dione
  参考文献：
  名称：

  Binding of dihydroxybenzenes in a synthetic molecular clip. Effect of hydrogen bonding and .pi.-stacking

  摘要：

  A synthetic host, which can easily be assembled starting from urea and benzil, selectively binds resorcinol by hydrogen bonding and pi-stacking.

  DOI：

  10.1021/jo00010a001

文献信息

• Binding features of molecular clips derived from diphenylglycoluril
  作者：R. P. Sijbesma、A. P. M. Kentgens、E. T. G. Lutz、J. H. van der Maas、R. J. M. Nolte

  DOI：10.1021/ja00073a015

  日期：1993.10

  The structure and binding properties of a series of receptor molecules based on the building block diphenylglycoluril are described. These receptors bind dihydroxy-substituted aromatic guests in chloroform solution by means of hydrogen bonding and π-π stacking interactions. IR difference spectroscopy shows that the hydrogen bonds are formed between the OH groups of the guest molecule and the π-electrons

  描述了一系列基于结构单元二苯基甘脲的受体分子的结构和结合特性。这些受体通过氢键和 π-π 堆积相互作用在氯仿溶液中结合二羟基取代的芳香客体。红外差分光谱表明，客体分子的OH基团与受体中存在的脲羰基的π电子之间形成氢键。通过将 1 H NMR 光谱中的络合引起的位移与主客体复合物的许多几何形状的计算位移进行比较，进一步研究了复合物的结构。这些数据表明客体分子被夹在受体的空腔内
• Binding of dihydroxybenzenes in a synthetic molecular clip. Effect of hydrogen bonding and .pi.-stacking
  作者：Rint P. Sijbesma、Arno P. M. Kentgens、Roeland J. M. Nolte

  DOI：10.1021/jo00010a001

  日期：1991.5

  A synthetic host, which can easily be assembled starting from urea and benzil, selectively binds resorcinol by hydrogen bonding and pi-stacking.