3,17-Bis(4-butylphenyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene | 1377584-00-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡咯
• 英文名称: 3,17-Bis(4-butylphenyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene
• 英文别名: 3,17-bis(4-butylphenyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene
• CAS: 1377584-00-3
• 化学式: C₃₂H₃₀N₂S₃
• 分子量: 538.802
• InChiKey: ZUCYBANEKQAAGZ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  11.2
• 重原子数：
  37
• 可旋转键数：
  8
• 环数：
  7.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  94.6
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  4-正丁基苯胺 、 3,3',3'',4'-tetrabromo-2,2':5',2''-terthiophene 在 1,1'-双(二苯基膦)二茂铁 、 bis(dibenzylideneacetone)-palladium⁽⁰⁾ 、 sodium t-butanolate 作用下， 以 甲苯 为溶剂， 反应 6.33h， 以66%的产率得到3,17-Bis(4-butylphenyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene
  参考文献：
  名称：

  Synthesis of Nitrogen-Bridged Terthiophenes by Tandem Buchwald–Hartwig Coupling and Their Properties

  摘要：

  The first synthesis of nitrogen-bridged terthiophenes (NBTTs) has been achieved by a tandem Buchwald-Hartwig coupling of 3,3',3 '', 4'-tetrabromo-2,2':5',2 ''-terthiophene. Several NBTT derivatives bearing aryl or alkyl moieties on the N-atoms could be synthesized. Their fundamental electrochemical characteristics and HOMO-LUMO levels were found to be influenced by the substituents on the N-atoms.

  DOI：

  10.1021/ol300887t

文献信息

• Synthesis of Nitrogen-Bridged Terthiophenes by Tandem Buchwald–Hartwig Coupling and Their Properties
  作者：Koichi Mitsudo、Shuichi Shimohara、Jun Mizoguchi、Hiroki Mandai、Seiji Suga

  DOI：10.1021/ol300887t

  日期：2012.6.1

  The first synthesis of nitrogen-bridged terthiophenes (NBTTs) has been achieved by a tandem Buchwald-Hartwig coupling of 3,3',3 '', 4'-tetrabromo-2,2':5',2 ''-terthiophene. Several NBTT derivatives bearing aryl or alkyl moieties on the N-atoms could be synthesized. Their fundamental electrochemical characteristics and HOMO-LUMO levels were found to be influenced by the substituents on the N-atoms.