2,3,6,7,10,11-hexakis(4-methoxyphenylthio)triphenylene | 877381-50-5

• 分子结构分类: 有机化合物 - 苯类化合物 - 菲及其衍生物
• 英文名称: 2,3,6,7,10,11-hexakis(4-methoxyphenylthio)triphenylene
• 英文别名: 2,3,6,7,10,11-Hexakis[(4-methoxyphenyl)sulfanyl]triphenylene；2,3,6,7,10,11-hexakis[(4-methoxyphenyl)sulfanyl]triphenylene
• CAS: 877381-50-5
• 化学式: C₆₀H₄₈O₆S₆
• 分子量: 1057.43
• InChiKey: FYSAFXMLWPKADN-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  17.1
• 重原子数：
  72
• 可旋转键数：
  18
• 环数：
  10.0
• sp3杂化的碳原子比例：
  0.1
• 拓扑面积：
  207
• 氢给体数：
  0
• 氢受体数：
  12

反应信息

• 作为反应物：
  描述：

  silver hexafluoroantimonate 、 2,3,6,7,10,11-hexakis(4-methoxyphenylthio)triphenylene 、 丙酮 以 丙酮 、 甲苯 为溶剂， 以56%的产率得到2,3,6,7,10,11-hexakis(4-methoxyphenylthio)triphenylene*AgSbF6
  参考文献：
  名称：

  Three-Dimensional Nets from Star-Shaped Hexakis(arylthio)triphenylene Molecules and Silver(I) Salts

  摘要：

  This article reports a number of functional 3D networks based on the coordination bonds between the silver(l) ion and polycyclic aromatic 2,3,6,7,10,11 -hexakis(organylthio)triphenylene (HRTT) molecules. First, 2,3,6,7,10,1 1 -hexakis(phenylthio)triphenylene (HPhTT) chelates with AgBF4 (or AgTf, where Tf is triflate) in the presence of hexafluorobenzene to form a 3D network (composition, HPhTT center dot AgBF4; space group, I (4) over bar), where each Ag(l) atom is bonded to three HPhTT molecules and acts as a three-connected node that interconnects the trigonal HPhTT ligands. In addition to the relatively rare 8(2)center dot 10-a topology, the network features distinct channel-like domains that incorporate various solvent molecules (e.g., acetone and tetrahydrofuran). The solvent molecules can be evacuated to produce a stable and crystalline apohost network, in which the solvent-accessible fraction of the cell volume is calculated to be about 16%. Second, chelation of 2,3,6,7,10,11 -hexakis(4-methoxyphenylthio)triphenylene (HMOPhTT) and AgSbF6 in a 1:1 ratio results in a 3D network featuring a similar 8(2)center dot 10-a topology and Ag(l) coordination environment. However, the crystallographic symmetry (space group Cc) is lowered, and the feature of porosity is much less distinct. The 3D networks show strong room-temperature fluorescence bands with lambda(F,max) = 450 nm, due to the pi-electron fragment of the tripherylene group.

  DOI：

  10.1021/ic051135e

文献信息

• Three-Dimensional Nets from Star-Shaped Hexakis(arylthio)triphenylene Molecules and Silver(I) Salts
  作者：Kunhao Li、Zhengtao Xu、Hanhui Xu、Patrick J. Carroll、James C. Fettinger

  DOI：10.1021/ic051135e

  日期：2006.2.1

  This article reports a number of functional 3D networks based on the coordination bonds between the silver(l) ion and polycyclic aromatic 2,3,6,7,10,11 -hexakis(organylthio)triphenylene (HRTT) molecules. First, 2,3,6,7,10,1 1 -hexakis(phenylthio)triphenylene (HPhTT) chelates with AgBF4 (or AgTf, where Tf is triflate) in the presence of hexafluorobenzene to form a 3D network (composition, HPhTT center dot AgBF4; space group, I (4) over bar), where each Ag(l) atom is bonded to three HPhTT molecules and acts as a three-connected node that interconnects the trigonal HPhTT ligands. In addition to the relatively rare 8(2)center dot 10-a topology, the network features distinct channel-like domains that incorporate various solvent molecules (e.g., acetone and tetrahydrofuran). The solvent molecules can be evacuated to produce a stable and crystalline apohost network, in which the solvent-accessible fraction of the cell volume is calculated to be about 16%. Second, chelation of 2,3,6,7,10,11 -hexakis(4-methoxyphenylthio)triphenylene (HMOPhTT) and AgSbF6 in a 1:1 ratio results in a 3D network featuring a similar 8(2)center dot 10-a topology and Ag(l) coordination environment. However, the crystallographic symmetry (space group Cc) is lowered, and the feature of porosity is much less distinct. The 3D networks show strong room-temperature fluorescence bands with lambda(F,max) = 450 nm, due to the pi-electron fragment of the tripherylene group.