2,6,11,15-Tetra(propan-2-yl)-2,6,11,15-tetrazatricyclo[14.2.2.27,10]docosa-1(19),7,9,16(20),17,21-hexaene | 1046161-88-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪烷类
• 英文名称: 2,6,11,15-Tetra(propan-2-yl)-2,6,11,15-tetrazatricyclo[14.2.2.27,10]docosa-1(19),7,9,16(20),17,21-hexaene
• CAS: 1046161-88-9
• 化学式: C₃₀H₄₈N₄
• 分子量: 464.738
• InChiKey: VZBRMEXCUANJAI-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  7.8
• 重原子数：
  34
• 可旋转键数：
  4
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.6
• 拓扑面积：
  13
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  2,6,11,15-Tetra(propan-2-yl)-2,6,11,15-tetrazatricyclo[14.2.2.27,10]docosa-1(19),7,9,16(20),17,21-hexaene 在 silver hexafluoroantimonate 作用下， 以 乙腈 为溶剂， 生成
  参考文献：
  名称：

  含三和五亚甲基桥联对苯二胺单元的二聚对环烷自由基自由基和阳离子的EPR和ENDOR研究

  摘要：

  溶液EPR和ENDOR对三种二聚对苯二胺（PD）基化合物，四异丙基取代的双三亚甲基桥连的[5,5]对环环烷1（iPr）+及其四甲基和四异丙基-的自由基阳离子的研究取代的双五亚甲基桥联的[7,7]对环烷类似物3（Me）+和3（iPr）+，表明电荷在所有三种化合物中均位于EPR时间尺度上的一个PD +单元上，并确定了氮分裂常数以及这些复杂光谱的几个氢分裂常数。1（iPr）2+的双基指示的刚性玻璃研究，3（iPr）2+及其四亚甲基桥连的[6,6]对环环糊精类似物2（iPr）2+，它们在低温下均显示出大量的热激发三重态，表明1（iPr）2+具有单线态基态，但三线态能量仅高0.07 kcal / mol，而3（iPr）2+的三线态能量比单线态高0.05 kcal / mol。

  DOI：

  10.1021/jp100348v

文献信息

• Solution and Solid-State Studies of Doubly Trimethylene-Bridged Tetraalkyl <i>p</i>-Phenylenediamine Diradical Dication Conformations
  作者：Almaz S. Jalilov、Gaoquan Li、Stephen F. Nelsen、Ilia A. Guzei、Qin Wu

  DOI：10.1021/ja100322k

  日期：2010.5.5

  X-ray crystallographic structures are reported for 1(Me)(2+)(SbCl6-)(2)center dot 2CH(3)CN, 2(Et)(2+) (SbF6-)(2)center dot 2CH(3)CN center dot 2CH(2)Cl(2), and 1(iPr)(2+)(SbF6-)(2), which also contained unresolved solvent and is in a completely different conformation than the methyl- and ethyl-substituted compounds. A quite different structure of 1(Me)(2+)(SbF6-)(2) than that previously published was obtained upon crystallizing it from a mixture rich in monocation. It does not contain close intramolecular PD+,PD+ contacts but has close intermolecular ones. Low temperature NMR spectra of 1(Me)(2+) and 1(Et)(2+) in 2:1 CD3OD/CD3CN showed that both contain three conformations of all-gauche NCCC unit material with close intramolecular PD+,PD+ contacts. In addition to the both PD+ ring syn and anti material that had been seen in the crystal structure of 1(Me)(2+)(SbF6-)(2)center dot 2CH(3)CN published previously, an unsymmetrical conformation having one PD+ ring syn and the other anti (abbreviated uns) was seen, and the relative amounts of these conformations were significantly different for 1(Me)(2+) and 1(Et)(2+). Calculations that correctly obtain the relative amounts of both the methyl- and ethyl-substituted material as well as changes in the optical spectra between 1(Me)(2+) and 1(Et)(2+), which contains much less of the uns conformation, are reported.