N¹,N¹,N⁴,N⁴-tetraphenylbuta-1,3-diyne-1,4-diamine | 53394-31-3

• 分子结构分类: 有机化合物 - 有机氮化合物
• 英文名称: N¹,N¹,N⁴,N⁴-tetraphenylbuta-1,3-diyne-1,4-diamine
• 英文别名: N,N,N',N'-tetraphenylbuta-1,3-diyne-1,4-diamine
• CAS: 53394-31-3
• 化学式: C₂₈H₂₀N₂
• 分子量: 384.48
• InChiKey: WIBFMNOIPVOLGQ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  8
• 重原子数：
  30
• 可旋转键数：
  7
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.0
• 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：

  N¹,N¹,N⁴,N⁴-tetraphenylbuta-1,3-diyne-1,4-diamine 在 硫酸 作用下， 以 四氢呋喃 为溶剂， 生成 N,N,N',N'-tetraphenylsuccinic diamide
  参考文献：
  名称：

  Ficini,J. et al., Bulletin de la Societe Chimique de France, 1974, p. 1535 - 1537

  摘要：

  DOI：
• 作为产物：
  描述：

  N-乙炔基-N-苯基苯胺 在 copper(I) chloride 、 ammonium hydroxide 作用下， 以 甲醇 为溶剂， 生成 N¹,N¹,N⁴,N⁴-tetraphenylbuta-1,3-diyne-1,4-diamine
  参考文献：
  名称：

  Ficini,J. et al., Bulletin de la Societe Chimique de France, 1974, p. 1535 - 1537

  摘要：

  DOI：

文献信息

• Ficini,J. et al., Bulletin de la Societe Chimique de France, 1974, p. 1535 - 1537
  作者：Ficini,J. et al.

  DOI：——

  日期：——
• Preparations, crystal polymorphs and DFT calculations of N1,N1,N4,N4-tetraphenylbuta-1,3-diyne-1,4-diamine
  作者：Yui Tokutome、Tsunehisa Okuno

  DOI：10.1016/j.molstruc.2013.05.013

  日期：2013.9

  A novel ynamine compound, N-1,N-1,N-4,N-4-tetraphenylbuta-1,3-diyne-1,4-diamine (2), was prepared and characterized by single crystal X-ray diffraction, H-1 and C-13 NMR. The compound had two crystal polymorphs and they were solved successfully. There were two independent molecules in both polymorphs and the four kinds of molecules had a similar structure. The difference in crystal packing was found to originate in C-H center dot center dot center dot-pi interactions.The geometries obtained by DFT calculations showed a good agreement with the observed one, but a significant difference was recognized at the twist angles between the planes which were formed by the nitrogen atom and the connecting three carbon atoms. The dependence of the energy on the twist angle was also calculated by DFT method. The result indicated that the energy showed little change in the twist angle between 70 degrees and 90 degrees and that the molecular structure of 2 could change easily by packing force within the range. (C) 2013 Elsevier B.V. All rights reserved.