3,21-Diethyl-12,12-dimethyl-3,10,14,21-tetrazapentacyclo[12.7.0.02,10.04,9.015,20]henicosa-1,4,6,8,15,17,19-heptaene | 873932-68-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并咪唑类
• 英文名称: 3,21-Diethyl-12,12-dimethyl-3,10,14,21-tetrazapentacyclo[12.7.0.02,10.04,9.015,20]henicosa-1,4,6,8,15,17,19-heptaene
• CAS: 873932-68-4
• 化学式: C₂₃H₂₈N₄
• 分子量: 360.502
• InChiKey: POVNXROYALWVPQ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.5
• 重原子数：
  27
• 可旋转键数：
  2
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.39
• 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：

  3,21-Diethyl-12,12-dimethyl-3,10,14,21-tetrazapentacyclo[12.7.0.02,10.04,9.015,20]henicosa-1,4,6,8,15,17,19-heptaene 、 palladium(II) iodide 以 四氢呋喃 为溶剂， 以43%的产率得到
  参考文献：
  名称：

  The palladium complexes of a C3-bridged di(benzimidazol-2-ylidene) ligand via cleavage of a dibenzotetraazafulvalene

  摘要：

  Reduction of the N1, N1-C-3-bridged di(benzimidazol-2-thione) (5) with a sodium/potassium alloy leads to the N1, N1'-C-3-bridged dibenzotetraazafulvalene (6). One equivalent of 6 reacts with palladium diiodide to give the dicarbene complex 1,3-(2,2-dimethylpropane)-N1,N1'-bis(N3-ethylbenzimidazol-2-ylidene)palladium diiodide (7). The X-ray crystal structure analysis of 7 reveals a slightly distorted square-planar coordination environment for the palladium center and a C-carbene-Pd-C-carbine angle of 85.0(15)degrees. The carbene planes are oriented almost perpendicular (82.7 degrees and 79.3 degrees) to the PdI2C2 plane. (c) 2005 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.ica.2004.11.053