5,15-Ditert-butyl-20,21,22-tris(4-tert-butylphenyl)-9,11-diazahexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(23),2(7),3,5,8(24),9,11,13(18),14,16,19,21-dodecaene | 1158990-26-1

• 分子结构分类: 有机化合物
• 英文名称: 5,15-Ditert-butyl-20,21,22-tris(4-tert-butylphenyl)-9,11-diazahexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(23),2(7),3,5,8(24),9,11,13(18),14,16,19,21-dodecaene
• CAS: 1158990-26-1
• 化学式: C₆₀H₆₄N₂
• 分子量: 813.182
• InChiKey: NTGITMQPPBWQCT-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  18.6
• 重原子数：
  62
• 可旋转键数：
  8
• 环数：
  9.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  25.8
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为产物：
  描述：

  5-(4,4''-di-tert-butyl-4',5',6'-tris(4-(tert-butyl)phenyl)-[1,1':2',1''-terphenyl]-3'-yl)pyrimidine 在 iron(III) chloride 作用下， 以 硝基甲烷 、 二氯甲烷 为溶剂， 反应 1.5h， 以85%的产率得到5,15-Ditert-butyl-20,21,22-tris(4-tert-butylphenyl)-9,11-diazahexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(23),2(7),3,5,8(24),9,11,13(18),14,16,19,21-dodecaene
  参考文献：
  名称：

  Cyclodehydrogenation of hetero-oligophenylenes

  摘要：

  Pyrimidyl-penta-phenylbenzenes have been synthesized by Diels-Alder addition of phenyl-ethynylpyrimidines and tetraphenylcyclopentadienones under microwave irradiation. Scholl reactions of these Compounds led to two types of hetero polyaromatic hydrocarbons: (a) partial cyclization by creation of two C-C bonds ortho to the pyrimidine nitrogen atoms gave substituted tribenzo[e,ghj]perimidine (N-1/3HSB) in high yields; (b) when the position 2 of the pyrimidine ring was substituted by a tert-butyl group, the Scholl reaction was complete and provided the first example of a diaza-hexa-peribenzocoronene. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tet.2009.02.029