1,3-Bis<<4-(1,1-dimethylpentyl)pheny>thio>-4,6-dinitrobenzene | 1027252-38-5

• 分子结构分类: 有机化合物 - 有机硫化合物 - 硫醚类
• 英文名称: 1,3-Bis<<4-(1,1-dimethylpentyl)pheny>thio>-4,6-dinitrobenzene
• 英文别名: 1,3-Bis{[4-(1,1-dimethylpentyl)pheny]thio}-4,6-dinitrobenzene；1,5-Bis[[4-(2-methylhexan-2-yl)phenyl]sulfanyl]-2,4-dinitrobenzene
• CAS: 1027252-38-5
• 化学式: C₃₂H₄₀N₂O₄S₂
• 分子量: 580.813
• InChiKey: KBKPNVFBJVPZQL-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  12.3
• 重原子数：
  40
• 可旋转键数：
  12
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.44
• 拓扑面积：
  142
• 氢给体数：
  0
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  1,3-Bis<<4-(1,1-dimethylpentyl)pheny>thio>-4,6-dinitrobenzene 在 亚磷酸三乙酯 作用下， 以 various solvent(s) 为溶剂， 反应 12.0h， 以12%的产率得到12,14-Dihydro-3,9-bis(1,1-dimethylpentyl)-5,7-dithia-12,14-diazapentacene
  参考文献：
  名称：

  Novel Donor 1,4-Benzothiazino[2,3-b]phenothiazine

  摘要：

  The synthesis of the novel organic donor 1,4-benzothiazino[2,3-b]phenothiazine (3) via a double Cadogan-type ring closure is reported. The target molecule is characterized by a H-1-NOE spectrum and by X-ray analysis, thus confirming the ''migration'' of the lateral alkyl groups involved in this rearrangement. Surprisingly, the solid-state structure of neutral 3 shows that one phenothiazine subunit exists in a nearly planar conformation, a feature hitherto only known from crystalline radical ion salts of phenothiazine and from phenothiazines with strong electron-withdrawing substituents. 3 undergoes electrochemical oxidation at an extremely low potential as shown by cyclic voltammetry. EPR and ENDOR spectroscopic investigations of the radical cation of 3 demonstrate the delocalization of the unpaired electron over the whole pentacene perimeter, whereas in the neutral monoradical the spin is localized on one phenothiazine subunit.

  DOI：

  10.1021/jo00089a018
• 作为产物：
  描述：

  2-Methyl-2-phenyl-hexan 在 氯磺酸 、 sodium hydroxide 、 硫酸 、 锌 作用下， 以 氯仿 、 N,N-二甲基甲酰胺 为溶剂， 反应 17.0h， 生成 1,3-Bis<<4-(1,1-dimethylpentyl)pheny>thio>-4,6-dinitrobenzene
  参考文献：
  名称：

  Novel Donor 1,4-Benzothiazino[2,3-b]phenothiazine

  摘要：

  The synthesis of the novel organic donor 1,4-benzothiazino[2,3-b]phenothiazine (3) via a double Cadogan-type ring closure is reported. The target molecule is characterized by a H-1-NOE spectrum and by X-ray analysis, thus confirming the ''migration'' of the lateral alkyl groups involved in this rearrangement. Surprisingly, the solid-state structure of neutral 3 shows that one phenothiazine subunit exists in a nearly planar conformation, a feature hitherto only known from crystalline radical ion salts of phenothiazine and from phenothiazines with strong electron-withdrawing substituents. 3 undergoes electrochemical oxidation at an extremely low potential as shown by cyclic voltammetry. EPR and ENDOR spectroscopic investigations of the radical cation of 3 demonstrate the delocalization of the unpaired electron over the whole pentacene perimeter, whereas in the neutral monoradical the spin is localized on one phenothiazine subunit.

  DOI：

  10.1021/jo00089a018

文献信息

• Kistenmacher Axe, Baumgarten Martin, Enkelmann Volker, Pawlik Juergen, Mu+, J. Org. Chem, 59 (1994) N 10, S 2743-2747
  作者：Kistenmacher Axe, Baumgarten Martin, Enkelmann Volker, Pawlik Juergen, Mu+

  DOI：——

  日期：——