HCC(p-C6H2(NMe2)2)CCH | 1162764-45-5

• 分子结构分类: 有机化合物 - 有机氮化合物
• 英文名称: HCC(p-C6H2(NMe2)2)CCH
• 英文别名: 2,5-diethynyl-1-N,1-N,4-N,4-N-tetramethylbenzene-1,4-diamine
• CAS: 1162764-45-5
• 化学式: C₁₄H₁₆N₂
• 分子量: 212.294
• InChiKey: OPVOGDRXEZRQDI-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.7
• 重原子数：
  16
• 可旋转键数：
  4
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.29
• 拓扑面积：
  6.5
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  六氟磷酸钾 、 甲醇 、 (1,2,3,4,5-pentamethylcyclopentadienyl)(1,2-bis(diphenylphosphino)ethane)iron(II)Cl 、 HCC(p-C6H2(NMe2)2)CCH 在 sodium methylate 作用下， 以 四氢呋喃 、 甲醇 为溶剂， 以26%的产率得到[Fe(η5-C5Me5)(dppe)]CC(p-C6H2(NMe2)2)CC[Fe(η5-C5Me5)(dppe)]
  参考文献：
  名称：

  p-Diethynylbenzene-based molecular wires, Fe–C C-p-C6H2X2–C C–Fe [Fe= Fe(η5-C5Me5)(dppe)]: Synthesis, substituent effects and unexpected formation of benzodifuran complex

  摘要：

  A series of p-diethynylbenzene- based molecular wires, Fe-C C-p-C6H2X2-C C-Fe (3) (Fe = FeCp* (dppe)), is prepared and their wire-like performance is estimated on the basis of the K-C and V-ab values. It has been revealed that electron-donating substituents (X) improve the performance. The benzodifuran complex 4 unexpectedly formed from the derivative with X = OH shows the performance comparable to 3. (C) 2009 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.jorganchem.2009.01.019
• 作为产物：
  描述：

  1,4-bis(dimethylamino)-2,5-bis(trimethylsilylethynyl)benzene 在 甲醇 、 potassium fluoride 作用下， 以 二氯甲烷 为溶剂， 反应 16.0h， 以340 mg的产率得到HCC(p-C6H2(NMe2)2)CCH
  参考文献：
  名称：

  p-Diethynylbenzene-based molecular wires, Fe–C C-p-C6H2X2–C C–Fe [Fe= Fe(η5-C5Me5)(dppe)]: Synthesis, substituent effects and unexpected formation of benzodifuran complex

  摘要：

  A series of p-diethynylbenzene- based molecular wires, Fe-C C-p-C6H2X2-C C-Fe (3) (Fe = FeCp* (dppe)), is prepared and their wire-like performance is estimated on the basis of the K-C and V-ab values. It has been revealed that electron-donating substituents (X) improve the performance. The benzodifuran complex 4 unexpectedly formed from the derivative with X = OH shows the performance comparable to 3. (C) 2009 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.jorganchem.2009.01.019

文献信息

• p-Diethynylbenzene-based molecular wires, Fe–C C-p-C6H2X2–C C–Fe [Fe= Fe(η5-C5Me5)(dppe)]: Synthesis, substituent effects and unexpected formation of benzodifuran complex
  作者：Yumi Matsuura、Yuya Tanaka、Munetaka Akita

  DOI：10.1016/j.jorganchem.2009.01.019

  日期：2009.5

  A series of p-diethynylbenzene- based molecular wires, Fe-C C-p-C6H2X2-C C-Fe (3) (Fe = FeCp* (dppe)), is prepared and their wire-like performance is estimated on the basis of the K-C and V-ab values. It has been revealed that electron-donating substituents (X) improve the performance. The benzodifuran complex 4 unexpectedly formed from the derivative with X = OH shows the performance comparable to 3. (C) 2009 Elsevier B.V. All rights reserved.