硫代吡喃鎓,4-甲基-2,6-二苯基-,高氯酸盐 | 13586-30-6

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 硫吡喃类
• 中文名称: 硫代吡喃鎓,4-甲基-2,6-二苯基-,高氯酸盐
• 英文名称: 2,6-diphenyl-4-methylthiopyrylium perchlorate
• 英文别名: 4-methyl-2,6-diphenylthiopyrylium perchlorate；4-Methyl-2,6-diphenylthiopyrylium;perchlorate
• CAS: 13586-30-6
• 化学式: C₁₈H₁₅S*ClO₄
• 分子量: 362.834
• InChiKey: DLHIWICUHMLKPM-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  0.92
• 重原子数：
  24
• 可旋转键数：
  2
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.06
• 拓扑面积：
  103
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  硫代吡喃鎓,4-甲基-2,6-二苯基-,高氯酸盐 以 吡啶 为溶剂， 生成 4,4'-(ethandilyden)-bis[(2,6-diphenyl)-4H-thiapyran]
  参考文献：
  名称：

  Nature of the lowest electron transitions in the linear conjugated systems derivatives of 2,6-diphenylthiapyrylium: Cationic trimethinecyanine, neutral ethylene, its dication and cation-radical

  摘要：

  A series of linear conjugated systems of different types containing the 2,6-diphenylthiapyrylium residues as terminal groups have been synthesized and investigated by the combined spectral and quantum-chemical methods. The analysis of calculated by ab initio and semi-empirical methods of their molecular geometry and electron structure, and nature of the lowest electron transitions has shown that four types, cationic cyanine, neutral polyene, polyene-dication and cationic polyene-radical differ fundamentally each other by the charge distribution and alternation of bond lengths along pi-electron system, as well as by nature of their lowest electron transitions and hence of shapes of the absorption bands. It was established the cyanine-like similarity of the "middle" high intensive and narrow spectral band for the cationic polyene-radical and cyanine dye, whereas the polyene with the close electron shell exhibit the comparatively wide longwavelength bands. (C) 2011 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.molstruc.2011.06.036
• 作为产物：
  描述：

  3-methyl-1,5-diphenyl-pentane-1,5-dione 在 高氯酸 、 硫化氢 作用下， 生成 硫代吡喃鎓,4-甲基-2,6-二苯基-,高氯酸盐
  参考文献：
  名称：

  Spectral-luminescent properties of certain pyrylium and thiopyrylium salts

  摘要：

  DOI：

  10.1007/bf00663518

文献信息

• Zur Kenntnis der Thiopyryliumsalze
  作者：R. Wizinger、P. Ulrich

  DOI：10.1002/hlca.19560390124

  日期：——

  e überführen. Diese sind noch tieferfarbig als die analogen Pyryliumsalze. Die Beziehungen zwischen Konstitution und Farbe werden kurz besprochen. Die neue Methode ist auch auf die Vinylenhomologen der Triarylpyryliumsalze anwendbar.

  2,4,6-三芳基吡啶鎓盐可以容易地在丙酮中与硫化钠转化为三芳基硫代吡啶鎓盐。它们的颜色比类似的吡啶鎓盐还要深。简要讨论了构成与颜色之间的关系。该新方法也适用于三芳基吡啶鎓盐的亚乙烯基同系物。
• Conformational analysis of 2-alkyl-4-methyl-2,6-diphenyl-2H-thiopyran derivatives: A combined experimental and theoretical study
  作者：Farnaz Jafarpour、Hooshang Pirelahi

  DOI：10.1002/hc.20192

  日期：——

  single-crystal X-ray diffraction. X-ray crystallographic analysis and ab initio HF/6-31G(d) and B3LYP/6-31G(d) calculations revealed a favorable nonplanar half-chair conformation for these compounds in which two ethylene units were rotated relative to each other around the single bond. The most conspicuous feature was the orientation of alkyl and phenyl groups with respect to the S atom. © 2006 Wiley Periodicals

  合成了部分2-烷基-4-甲基-2,6-二苯基-2H-噻喃类化合物，并通过单酶法测定了2-叔丁基-4-甲基-2,6-二苯基-2H-噻喃类化合物1的晶体结构。 -晶体X射线衍射。X 射线晶体学分析和 ab initio HF/6-31G(d) 和 B3LYP/6-31G(d) 计算揭示了这些化合物的有利的非平面半椅构象，其中两个乙烯单元相对于彼此旋转单键。最显着的特征是烷基和苯基相对于 S 原子的取向。© 2006 Wiley Periodicals, Inc. 杂原子化学 17:142–147, 2006; 在线发表于 Wiley InterScience (www.interscience.wiley.com)。DOI 10.1002/hc.20192
• Competitive Photochemical Pathways in the Rearrangement of Tetrasubstituted 4H-Thiopyrans
  作者：Hooshang Pirelahi、Assieh Atarodiekashani、Seyyedmajid Seyyedmoossavi、Hossein Daryanavardedargahani

  DOI：10.1007/s00706-003-0142-x

  日期：2004.8

  reported earlier. Obviously, the alkyl groups at the 4-positions of the 4 H -thiopyrans strongly diminish the efficiency of the di-π-methane rearrangement and, contrastingly, a four-electron suprafacial [1,3]-sigmatropic rearrangement is found to be highly efficient.

  研究了4,4-二烷基-2,6-二苯基-4 H- 噻喃和4-苄基-2,4,6-三苯基-4 H- 噻喃的光异构化， 并将其与2,4,4进行了比较，先前报道了6-四芳基-和4-烷基-2,4,6-三芳基-4 H- 噻喃类似物。显然，在4 H- 硫吡喃的4位上的烷基 大大降低了二π-甲烷重排的效率，相反，发现四电子超表面[1,3]-σ重排高效。
• Telluropyrylium compounds and electron donating photoconductive compositions containing same
  申请人：EASTMAN KODAK COMPANY (a New Jersey corporation)

  公开号：EP0068877A2

  公开（公告）日：1983-01-05

  Telluropyryllum electron accepting compounds, including compounds having a benzotelluropyrylium nucleus, are described as being useful as sensitizers for electron donating photoconductive compositions.

  碲芘电子接受化合物，包括具有苯并碲芘核的化合物，被描述为可用作电子捐赠光电导组合物的敏化剂。
• Telluropyrylium dyes. 1. 2,6-Diphenyltelluropyrylium dyes
  作者：Michael R. Detty、Bruce J. Murray

  DOI：10.1021/jo00148a001

  日期：1982.12