2,2,4,4,6,6-hexakis(4-pyridylmethoxy)-2λ⁵,4λ⁵,6λ⁵-cyclotri(phosphazene) | 211913-55-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• 英文名称: 2,2,4,4,6,6-hexakis(4-pyridylmethoxy)-2λ⁵,4λ⁵,6λ⁵-cyclotri(phosphazene)
• 英文别名: 2,2,4,4,6,6-Hexakis(pyridin-4-ylmethoxy)-1,3,5-triaza-2lambda5,4lambda5,6lambda5-triphosphacyclohexa-1,3,5-triene；2,2,4,4,6,6-hexakis(pyridin-4-ylmethoxy)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene
• CAS: 211913-55-2
• 化学式: C₃₆H₃₆N₉O₆P₃
• 分子量: 783.66
• InChiKey: WEAYBWLRKQPJFA-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.4
• 重原子数：
  54
• 可旋转键数：
  18
• 环数：
  7.0
• sp3杂化的碳原子比例：
  0.17
• 拓扑面积：
  170
• 氢给体数：
  0
• 氢受体数：
  15

反应信息

• 作为反应物：
  描述：

  1,4-蒽二甲酸 、 2,2,4,4,6,6-hexakis(4-pyridylmethoxy)-2λ⁵,4λ⁵,6λ⁵-cyclotri(phosphazene) 以 二甲基亚砜 为溶剂， 以21%的产率得到2,2,4,4,6,6-Hexakis-(pyridin-4-ylmethoxy)-2λ⁵,4λ⁵,6λ⁵-[1,3,5,2,4,6]triazatriphosphinine; compound with anthracene-1,4-dicarboxylic acid
  参考文献：
  名称：

  Self-Assembly of Hexakis(4-pyridylmethoxy)cyclotriphosphazene and 1,4-Anthracenedicarboxylic Acid: Structure and Inclusion Behavior

  摘要：

  2,2,4,4,6,6-六(4-吡啶基甲氧基)-2λ5,4λ5,6λ5,-环三磷腈(PyPN)和1,4-蒽二羧酸(DCA)通过羧基和吡啶基之间的氢键形成聚合超分子。 两种超分子自组装物分别由DMSO溶液中的PyPN/DCA = 1 : 2和DMF溶液中的PyPN/DCA = 1 : 3组成。 前者是单斜晶系，空间群P21/n，a = 12.419 Å，b = 24.10 Å，c = 20.794 Å，β = 93.53°，V = 6212 Å3，Z = 4。 X射线分析表明，互补氢键与两个DCA分子发生，一个在PyPN的磷腈环的每一侧，以形成具有聚合物结构的新型组装物。 从DMF溶液中获得的自组装物似乎采用圆柱形结构，由一个PyPN和三个DCA分子交替排列组成，并按照X射线衍射数据建议的六边形排列。 这些结果和溶剂分子在1和2中的包合行为进行了描述。

  DOI：

  10.1246/bcsj.75.2275
• 作为产物：
  描述：

  4-吡啶甲醇 在 sodium hydride 作用下， 以 四氢呋喃 为溶剂， 生成 2,2,4,4,6,6-hexakis(4-pyridylmethoxy)-2λ⁵,4λ⁵,6λ⁵-cyclotri(phosphazene)
  参考文献：
  名称：

  Construction of Polymeric Self-Assembly Based on 2λ⁵,4λ⁵,6λ⁵-Cyclotriphosphazene and Its Inclusion Behavior of Iodine

  摘要：

  2,2,4,4,6,6-六(4-吡啶基甲氧基)-2λ5, 4λ5, 6λ5-环三(磷腈) (PyPN) 和 1,4-萘二甲酸 (DCN) 在 DMF 中自组装形成针状晶体。根据元素分析，晶体的化学计量比为 PyPN/DCN = 1 : 3。FT-IR、荧光和 X 射线衍射数据显示，由氢键结合形成的自组装物 [PyPN·3(DCN)]n (1) 具有圆柱状结构，并横向排列成六边形，其中萘环的位置可避免空间拥挤。组装物 1 能够包含碘分子。FT-拉曼光谱显示，1 中的碘以多碘线性 I5 离子形式存在，表明 1 的晶体具有隧道状空隙。

  DOI：

  10.1246/bcsj.73.2829

文献信息

• Construction of Polymeric Self-Assembly Based on 2<b><i>λ</i></b>⁵,4<b><i>λ</i></b>⁵,6<b><i>λ</i></b>⁵-Cyclotriphosphazene and Its Inclusion Behavior of Iodine
  作者：Tomoyuki Itaya、Kenzo Inoue

  DOI：10.1246/bcsj.73.2829

  日期：2000.12

  The self-assembling of 2,2,4,4,6,6-hexakis(4-pyridylmethoxy)-2λ5, 4λ5, 6λ5-cyclotri(phosphazene) (PyPN) and 1,4-naphthalenedicarboxylic acid (DCN) in DMF gives needle-like crystals. From elemental analysis, the stoichiometry of the crystal was PyPN/DCN = 1 : 3. The FT-IR, fluorescence and X-ray diffraction data showed that the self-assemblies [PyPN·3(DCN)]n (1) formed by the hydrogen bonding with an alternating sequence of one PyPN and three DCN molecules take a cylindrical structure and are laterally packed into a hexagonal arrangement, where the naphthalene rings are placed to avoid steric congestion. The assembly 1 has an ability to include iodine molecules. From FT-Raman spectroscopy, the iodine in 1 was found to exist as a polyiodine linear I5- ion, indicating that the crystal of 1 has a tunnel-like void.

  2,2,4,4,6,6-六(4-吡啶基甲氧基)-2λ5, 4λ5, 6λ5-环三(磷腈) (PyPN) 和 1,4-萘二甲酸 (DCN) 在 DMF 中自组装形成针状晶体。根据元素分析，晶体的化学计量比为 PyPN/DCN = 1 : 3。FT-IR、荧光和 X 射线衍射数据显示，由氢键结合形成的自组装物 [PyPN·3(DCN)]n (1) 具有圆柱状结构，并横向排列成六边形，其中萘环的位置可避免空间拥挤。组装物 1 能够包含碘分子。FT-拉曼光谱显示，1 中的碘以多碘线性 I5 离子形式存在，表明 1 的晶体具有隧道状空隙。
• Self-Assembly of Hexakis(4-pyridylmethoxy)cyclotriphosphazene and 1,4-Anthracenedicarboxylic Acid: Structure and Inclusion Behavior
  作者：Tomoyuki Itaya、Nagao Azuma、Kenzo Inoue

  DOI：10.1246/bcsj.75.2275

  日期：2002.10

  2,2,4,4,6,6-Hexakis(4-pyridylmethoxy)-2λ5,4λ5,6λ5,-cyclotriphosphazene (PyPN) and 1,4-anthracenedicarboxylic acid (DCA) formed polymeric supramolecules through hydrogen bonding between carboxyl and pyridyl groups. Two supramolecular self-assemblies were obtained: crystals 1 composed of PyPN/DCA = 1 : 2 from DMSO solution, and crystals 2 composed of PyPN/DCA = 1 : 3 from DMF solution. The former is monoclinic, space group P21/n with a = 12.419 Å, b = 24.10 Å, c = 20.794 Å, β = 93.53°, V = 6212 Å3, Z = 4. The X-ray analysis showed that the complementary hydrogen bonding occurs with two DCA molecules, one on each side of the phosphazene ring of PyPN, to give a novel assembly with polymeric structure. The self-assembly obtained from DMF solution seems to take a cylindrical structure composed of an alternating sequence of one PyPN and three DCA molecules and to be packed into a hexagonal arrangement, as suggested by X-ray diffraction data. These results and the inclusion behaviors of the solvent molecules into 1 and 2 are described.

  2,2,4,4,6,6-六(4-吡啶基甲氧基)-2λ5,4λ5,6λ5,-环三磷腈(PyPN)和1,4-蒽二羧酸(DCA)通过羧基和吡啶基之间的氢键形成聚合超分子。 两种超分子自组装物分别由DMSO溶液中的PyPN/DCA = 1 : 2和DMF溶液中的PyPN/DCA = 1 : 3组成。 前者是单斜晶系，空间群P21/n，a = 12.419 Å，b = 24.10 Å，c = 20.794 Å，β = 93.53°，V = 6212 Å3，Z = 4。 X射线分析表明，互补氢键与两个DCA分子发生，一个在PyPN的磷腈环的每一侧，以形成具有聚合物结构的新型组装物。 从DMF溶液中获得的自组装物似乎采用圆柱形结构，由一个PyPN和三个DCA分子交替排列组成，并按照X射线衍射数据建议的六边形排列。 这些结果和溶剂分子在1和2中的包合行为进行了描述。
• Construction of hairy-rod coordination polymers with lamellar structure by self-assembling of hexakis(4-pyridylmethoxy)cyclotriphosphazene and silver alkylsulfonates
  作者：Tomoyuki Itaya、Kenzo Inoue

  DOI：10.1016/s0277-5387(02)01039-2

  日期：2002.7

  The supramolecular self-assembly of hexakis(4-pyridylmethoxy)cyclotripilosphazene (PyPN) and silver alkylsulfonates A(g)SO(3)C(n)H(2n+1) (n = 12, 14, 16, 18) gave a new type of hairy-rod coordination polymer. Elemental analysis, FT-IR, differential scanning calorimetry and X-ray diffraction techniques indicated that the coordination polymers with an alternating sequence of one PyPN and three Ag+ ions bearing alkylsulfonate anions as side chains are formed to give a hairy-rod structure. The hairy-rod polymers with alkyl side-chains of AgC14 (11 = 14), AgC16 (11 16) and AgC18 (n = 18) are organized in lamellar structures, where the alkyl chains tilted with respect to the polymer backbone by ca. 40degrees are interdigitated with each other. On the other hand, the coordination polymer with an alkyl side-chain of AgC12 (n = 12) did not distinctly form the lamellar Structure due to the relatively short alkyl chains. The effects of alkyl side-chain length on the formation of lamellar structure of the coordination polymers are described. (C) 2002 Elsevier Science Ltd. All rights reserved.
• Formation of Cylindrical-Shaped Coordination Polymer by Self-Assembling of 2, 2, 4, 4, 6, 6-Hexakis(4-pyridylmethoxy)-2<b><i>λ</i></b>⁵, 4<b><i>λ</i></b>⁵, 6<b><i>λ</i></b>⁵-cyclotri(phosphazene) with Silver Nitrate
  作者：Tomoyuki Itaya、Kenzo Inoue

  DOI：10.1246/bcsj.73.2615

  日期：2000.11

  The self-assembling of 2, 2, 4, 4, 6, 6-hexakis(4-pyridylmethoxy)-2λ5, 4λ5, 6λ5-cyclotri(phosphazene) (PyPN) and AgNO3 in DMSO gives a white rod-shaped coordination polymer. FT-IR and X-ray absorption fine structure spectra, X-ray diffraction data, and elemental analysis showed that the coordination polymer takes a cylindrical structure and is laterally packed into a hexagonal arrangement.

  2, 2, 4, 4, 6, 6-六(4-吡啶基甲氧基)-2λ5, 4λ5, 6λ5-环三(磷腈) (PyPN)和AgNO3在DMSO中自组装得到白色棒状配位聚合物。FT-IR 和 X 射线吸收精细结构光谱、X 射线衍射数据和元素分析表明，配位聚合物呈圆柱形结构，横向堆积成六边形排列。