1,2,4,5-Tetrakis[2-(4-butyl-2-prop-1-ynylphenyl)ethynyl]benzene | 952054-17-0

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 二芳基庚烷
• 英文名称: 1,2,4,5-Tetrakis[2-(4-butyl-2-prop-1-ynylphenyl)ethynyl]benzene
• 英文别名: 1,2,4,5-tetrakis[2-(4-butyl-2-prop-1-ynylphenyl)ethynyl]benzene
• CAS: 952054-17-0
• 化学式: C₆₆H₆₂
• 分子量: 855.218
• InChiKey: PJCMZIJXWFSTQX-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  20.6
• 重原子数：
  66
• 可旋转键数：
  24
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.3
• 拓扑面积：
  0
• 氢给体数：
  0
• 氢受体数：
  0

反应信息

• 作为反应物：
  描述：

  1,2,4,5-Tetrakis[2-(4-butyl-2-prop-1-ynylphenyl)ethynyl]benzene 在 Tris(t-butoxy)(2,2-dimethylpropylidyne)tungsten(VI), 98% Schrock Alkyne Metathesis Catalyst 作用下， 以 甲苯 为溶剂， 反应 24.0h， 以46%的产率得到9,16,30,37-Tetrabutylheptacyclo[22.18.0.03,22.06,11.014,19.027,32.035,40]dotetraconta-1(24),2,6(11),7,9,14(19),15,17,22,27(32),28,30,35(40),36,38-pentadecaen-4,12,20,25,33,41-hexayne
  参考文献：
  名称：

  Carbon Networks Based on Benzocyclynes. 6. Synthesis of Graphyne Substructures via Directed Alkyne Metathesis

  摘要：

  Intramolecular ring closing alkyne metathesis afforded the graphyne biscyclyne (3) in high macrocyclization yield and good overall yield. This methodology also furnished the tris[12]cyclyne 4, which contains the longest linear diphenylacetylene conjugation pathway for any graphyne substructure based on the tribenzo[12]cyclyne core.

  DOI：

  10.1021/ol7014253
• 作为产物：
  描述：

  4-正丁基苯胺 在 bis-triphenylphosphine-palladium(II) chloride 、 四(三苯基膦)钯 盐酸 、 甲醇 、 copper(l) iodide 、 氢碘酸 、 碘 、 potassium carbonate 、 二异丙胺 、 calcium carbonate 、 benzyl triethylammonium dichloroiodate 、 sodium nitrite 作用下， 以 四氢呋喃 、 甲醇 、 四氯化碳 、 乙醚 、 二氯甲烷 、 乙腈 为溶剂， 反应 14.33h， 生成 1,2,4,5-Tetrakis[2-(4-butyl-2-prop-1-ynylphenyl)ethynyl]benzene
  参考文献：
  名称：

  Carbon Networks Based on Benzocyclynes. 6. Synthesis of Graphyne Substructures via Directed Alkyne Metathesis

  摘要：

  Intramolecular ring closing alkyne metathesis afforded the graphyne biscyclyne (3) in high macrocyclization yield and good overall yield. This methodology also furnished the tris[12]cyclyne 4, which contains the longest linear diphenylacetylene conjugation pathway for any graphyne substructure based on the tribenzo[12]cyclyne core.

  DOI：

  10.1021/ol7014253

文献信息

• Carbon Networks Based on Benzocyclynes. 6. Synthesis of Graphyne Substructures via Directed Alkyne Metathesis
  作者：Charles A. Johnson、Yunyi Lu、Michael M. Haley

  DOI：10.1021/ol7014253

  日期：2007.9.1

  Intramolecular ring closing alkyne metathesis afforded the graphyne biscyclyne (3) in high macrocyclization yield and good overall yield. This methodology also furnished the tris[12]cyclyne 4, which contains the longest linear diphenylacetylene conjugation pathway for any graphyne substructure based on the tribenzo[12]cyclyne core.