p-tert-butylthiacalix[6]arene | 182496-61-3

• 分子结构分类: 有机化合物 - 苯类化合物 - 酚类
• 英文名称: p-tert-butylthiacalix[6]arene
• 英文别名: 15,35,55,75,95,115-Hexa-tert-butyl-2,4,6,8,10,12-hexathia-1,3,5,7,9,11(1,3)-hexabenzenacyclododecaphane-12,32,52,72,92,112-hexaol；5,11,17,23,29,35-hexatert-butyl-2,8,14,20,26,32-hexathiaheptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaene-37,38,39,40,41,42-hexol
• CAS: 182496-61-3
• 化学式: C₆₀H₇₂O₆S₆
• 分子量: 1081.62
• InChiKey: YNXNLZZVAGTOAO-UHFFFAOYSA-N

物化性质

• 熔点：
  >300 °C
• 沸点：
  954.1±65.0 °C(Predicted)
• 密度：
  1?+-.0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  20.3
• 重原子数：
  72
• 可旋转键数：
  6
• 环数：
  7.0
• sp3杂化的碳原子比例：
  0.4
• 拓扑面积：
  273
• 氢给体数：
  6
• 氢受体数：
  12

反应信息

• 作为反应物：
  描述：

  p-tert-butylthiacalix[6]arene 在 三氯化铝 、 苯酚 作用下， 以 甲苯 为溶剂， 反应 3.0h， 以64%的产率得到thiacalix[6]arene
  参考文献：
  名称：

  Supramolecular assembly based on π–π stacking and π-cation interactions between thiacalix[6]arene and DMF

  摘要：

  The molecular assembly of thiacalix[6]arene was formed by pi-pi stacking and pi-DMF interactions between thiacalix[6]arene and adjoining thiacalix[6]arene and between thiacalix[6]arene and DMF. respectively. The X-ray crystal analysis also revealed that hydroxyl groups of thiacalix[6]arene adopted novel two sets of hydrogen bond with two DMF and intramolecular hydrogen bond between phenolic units, which cause to make 1,2,3-alternate configuration structure of thiacalix[6]arene. (c) 2006 Published by Elsevier Ltd.

  DOI：

  10.1016/j.tetlet.2006.05.055
• 作为产物：
  描述：

  4-叔丁基苯酚 在 1,2,3,4,5,6,7,8-八硫杂环辛烷 、 cesium hydroxide 作用下， 以 various solvent(s) 为溶剂， 反应 7.5h， 以0.8%的产率得到p-tert-butylthiacalix[6]arene
  参考文献：
  名称：

  Crystal structure and inclusion property of p-tert-butylthiacalix[6]arene

  摘要：

  Although the reaction of p-tert-butylphenol with elemental sulfur in the presence of CsOH as a base catalyst yielded a complex mixture comprised of sulfur-bridged phenol oligomers, p-tert-butylthiacalix[6]arene (TC6A) could be isolated in an appreciable yield (0.8%). The X-ray analysis revealed that TC6A adopted a distorted cone conformation stabilized by two sets of hydrogen bondings comprising three phenolic OH groups. The recrystallization from various solvents showed that TC6A had higher inclusion ability toward more guests than TC4A did, suggesting that the expanded central cavity and/or the crystal lattice of the former allowed a more comfortable accommodation of the guest molecules. (C) 2000 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0040-4039(00)00211-2

文献信息

• Casting heteracalixarenes from calixarene templates: a unique synthetic strategy
  作者：Mitesh H. Patel、Pranav S. Shrivastav

  DOI：10.1039/b817415f

  日期：——

  A simple, intuitive and modular strategy to synthesize higher heteracalixarene (in particular thiacalixarene) homologs using respective calixarene templates has been developed and demonstrated.

  我们开发并展示了一种简单、直观和模块化的策略，利用各自的钙烯烃模板合成更高级的杂钙烯烃（尤其是硫杂钙烯烃）同系物。
• Synthesis of p-tert-butylthiacalix[n]arenes (n=4, 6, and 8) from a sulfur-bridged acyclic dimer of p-tert-butylphenol
  作者：Noriyoshi Kon、Nobuhiko Iki、Sotaro Miyano

  DOI：10.1016/s0040-4039(02)00214-9

  日期：2002.3

  The one-step method for the synthesis of p-tert-butylthiacalix[n]arenes TCnAs (n=4 and 6) by reacting p-tert-butylphenol 1 with elemental sulfur in the presence of a base was advantageously replaced by a two-step procedure in which a sulfur-bridged linear dimer of 1 was prepared first to use as the starting material for the cyclo-condensation with sulfur to greatly improve the yields of TC4A (83%)

  通过在碱的存在下使对-叔丁基苯酚1与元素硫反应来合成对-叔丁基硫杂杯[ n ]芳烃TCnA s（n = 4和6）的一步法被有利地替换为两个首先制备硫桥连的线性二聚体1的步骤，将其用作与硫进行环缩合的起始原料，以大大提高TC4A（83％）和TC6A（5.3％）的产率。本二聚体方法允许首次分离出可观量（4.3％）的TC8A。
• Facile synthesis of p-tert-butylthiacalix[4]arene by the reaction of p-tert-butylphenol with elemental sulfur in the presence of a base
  作者：Hitoshi Kumagai、Mitsuharu Hasegawa、Setsuko Miyanari、Yoshihiro Sugawa、Yoko Sato、Takashi Hori、Sanae Ueda、Hiroki Kamiyama、Sotaro Miyano

  DOI：10.1016/s0040-4039(97)00792-2

  日期：1997.6

  p-tert-Butylthiacalix[4]arene, in which the four methylene bridges of p-tert-butylcalix[4]arene are replaced by sulfide linkages, is conveniently synthesized in a single step (54%) by heating a mixture of p-tert-butylphenol, elemental sulfur S8, and NaOH in tetraethylene glycol dimethyl ether with concomitant removal of the resulting hydrogen sulfide.

  对叔-Butylthiacalix [4]芳烃，其中的四个亚甲基桥键对叔-butylcalix [4]芳烃通过硫醚键取代，在通过加热的混合物的单一步骤（54％）被方便地合成对-在四甘醇二甲醚中的叔丁基苯酚，元素硫S 8和NaOH，同时除去生成的硫化氢。
• Supramolecular assembly based on p-sulfonatothiacalix[6]arene with sodium and water molecules
  作者：Manabu Yamada、Yoshihiko Kondo、Kazuhiko Akimoto、Chizuko Kabuto、Fumio Hamada

  DOI：10.1039/b706891c

  日期：——

  A water-soluble p-sulfonatothiacalix[6]arene (1) has been prepared in high yield and the inclusion complex with hydrated sodium cations and water has been investigated by X-ray crystal analysis. Host 1 formed a complex with two hydrated sodium cations with ten and sixteen water molecules.

  我们高产制备了一种水溶性对磺酸othiacalix[6]arene（1），并通过 X 射线晶体分析研究了它与水合钠离子和水的包合物。宿主 1 与两个水合钠阳离子以及 10 个和 16 个水分子形成了一个络合物。
• <i>p</i>-<i>tert</i>-Butylthiacalix[6]arene as a Clustering Ligand. Syntheses and Structures of Co^II₅, Ni^II₄, and Mixed-Metal M^IINi^II₄(M = Mn, Co, and Cu) Cluster Complexes, and a Novel Metal-Induced Cluster Core Rearrangement
  作者：Takashi Kajiwara、Reiko Shinagawa、Tasuku Ito、Noriyoshi Kon、Nobuhiko Iki、Sotaro Miyano

  DOI：10.1246/bcsj.76.2267

  日期：2003.12

  Using p-tert-butylthiacalix[6]arene (H6L) as a clustering ligand, five cluster complexes having CoII5 (2), NiII4 (3) and MIINiII4 (M = CoII (4), MnII (5), and CuII (6)) cores were synthesized. In all the complexes except for 3, a pinched conic L6− acts as a pentanucleating ligand that involves a similar pyramidally arranged cluster core. Each mixed metal complex 4–6 involves four tetragonally arranged

  使用对叔丁基硫代杯[6]芳烃 (H6L) 作为簇配体，五个簇配合物具有 CoII5 (2)、NiIII4 (3) 和 MIINiIII4 (M = CoII (4)、MnII (5) 和 CuII (6) )) 核被合成。在除 3 之外的所有复合物中，一个收缩的圆锥形 L6− 作为一个五核配体，它涉及一个类似的金字塔排列的簇核。每个混合金属络合物 4-6 包含四个四方排列的 NiII 离子，占据金字塔的基面，一个 MII 离子位于顶点位置。在图3中，H2L4-呈锥形，四个NiIII离子以Z字形方式排列在H2L4-的施主表面。混合金属配合物 4-6 是通过 3 和适当的 M(AcO)2 以 1:1 的比例反应合成的，并发生新型金属诱导的核重排。在这个反应中，