1,2-dimethyldibenzo[a,d]cycl[2.2.3]azine | 1004290-14-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 异吲哚及其衍生物
• 英文名称: 1,2-dimethyldibenzo[a,d]cycl[2.2.3]azine
• 英文别名: 9,10-Dimethyl-19-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-1,3,5,7,9,11,13,15,17-nonaene；9,10-dimethyl-19-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-1,3,5,7,9,11,13,15,17-nonaene
• CAS: 1004290-14-5
• 化学式: C₂₀H₁₅N
• 分子量: 269.346
• InChiKey: OMHUSMUKWFMBBY-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.5
• 重原子数：
  21
• 可旋转键数：
  0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.1
• 拓扑面积：
  4.4
• 氢给体数：
  0
• 氢受体数：
  0

反应信息

• 作为产物：
  描述：

  [2-Cyano-2-(3,4-dimethylpyridin-1-ium-1-yl)ethenylidene]azanide 、 二苯基碘酸 生成 1,2-dimethyldibenzo[a,d]cycl[2.2.3]azine
  参考文献：
  名称：

  Nitrogen 14 NMR and Correlations of Oxidation Potentials of Dibenzo[a,d]cycl[2.2.3]azines with the Corresponding HOMOs: Further Evidence for Peripheral Conjugate System

  摘要：

  For the first time, (14)N NMR spectra of a novel type of heterocycles, dibenzo[a,d]cycl[2.2.3]azines were described. The chemical shifts are almost independent of substituents at position 2. The correlations of oxidation potentials with HOMO energies of dibenzo[a,d]cycl[2.2.3]azines also offer very good correlation coefficients (r(2)> 0.92) regardless of calculation methods at various levels. Thus, it was concluded that the contribution of the unshared electron pairs of the central nitrogen to the peripheral conjugation in this system is almost negligible.

  DOI：

  10.3987/com-07-s(u)53

文献信息

• Nitrogen 14 NMR and Correlations of Oxidation Potentials of Dibenzo[a,d]cycl[2.2.3]azines with the Corresponding HOMOs: Further Evidence for Peripheral Conjugate System
  作者：Kiyoshi Matsumoto、Hirokazui Iida、Seisuke Mimori、Hiroshi Hamana、Takane Uchida

  DOI：10.3987/com-07-s(u)53

  日期：——

  For the first time, (14)N NMR spectra of a novel type of heterocycles, dibenzo[a,d]cycl[2.2.3]azines were described. The chemical shifts are almost independent of substituents at position 2. The correlations of oxidation potentials with HOMO energies of dibenzo[a,d]cycl[2.2.3]azines also offer very good correlation coefficients (r(2)> 0.92) regardless of calculation methods at various levels. Thus, it was concluded that the contribution of the unshared electron pairs of the central nitrogen to the peripheral conjugation in this system is almost negligible.