| 1605281-43-3

• 分子结构分类: 有机化合物 - 苯类化合物 - 萘
• CAS: 1605281-43-3
• 化学式: C₄₀H₅₄O₆
• 分子量: 630.865
• InChiKey: SRWYKECXYDHHGH-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  10.84
• 重原子数：
  46.0
• 可旋转键数：
  21.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  77.38
• 氢给体数：
  2.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  在 甲烷磺酸 、 potassium carbonate 作用下， 以 四氢呋喃 、 正己烷 、 水 、 甲苯 为溶剂， 反应 27.0h， 生成
  参考文献：
  名称：

  Oligonaphthofurans: Fan-Shaped and Three-Dimensional π-Compounds

  摘要：

  Using a bottom-up method, we prepared a series of oligonaphthofurans composed of alternating naphthalene rings and furan rings. The largest compound (compound 25) contained 8 naphthalene units and 7 furan units. DFT calculations revealed that these compounds were fan-shaped molecules and each naphthalene ring was oriented in an alternate mountain-valley fold conformation because of steric repulsion by the hydrogens at the pen-positions. We investigated the optical properties that derived from their fan-shaped and mountain-valley sequences. As the number of aromatic rings of the oligonaphthofurans increased, the peaks of the longest wavelength absorptions in the UV-vis spectra (HOMO-LUMO energy gap) of these compounds steadily red-shifted, although the shapes of spectra were not sustained because of the decreasing molar absorption coefficients (epsilon's) of their lambda(max). We compared our results with those reported for other types of oligoaromatic compounds such as acenes 1, ethene-bridged p-phenylenes 2, rylenes 3, oligofurans 4, and oligonaphthalenes 5. The slopes of the plots between the transition energies (HOMO-LUMO energy gap) of the oligoaromatic compounds and the reciprocal of the number of aromatic rings indicated that the efficiency of pi conjugation of the oligonaphthofurans was comparable with that of linear and rigid acenes and rylenes. The higher-order compounds 22 and 25 aggregated even under high dilution conditions (similar to 10(-6) M).

  DOI：

  10.1021/ja502209w
• 作为产物：
  描述：

  6,6'-dioctyl-2,2'-bis(methoxymethoxy)-1,1'-binaphthyl 在 正丁基锂 、 硼酸三甲酯 、 双氧水 作用下， 以 四氢呋喃 、 正己烷 、 水 为溶剂， 反应 19.5h， 生成
  参考文献：
  名称：

  Oligonaphthofurans: Fan-Shaped and Three-Dimensional π-Compounds

  摘要：

  Using a bottom-up method, we prepared a series of oligonaphthofurans composed of alternating naphthalene rings and furan rings. The largest compound (compound 25) contained 8 naphthalene units and 7 furan units. DFT calculations revealed that these compounds were fan-shaped molecules and each naphthalene ring was oriented in an alternate mountain-valley fold conformation because of steric repulsion by the hydrogens at the pen-positions. We investigated the optical properties that derived from their fan-shaped and mountain-valley sequences. As the number of aromatic rings of the oligonaphthofurans increased, the peaks of the longest wavelength absorptions in the UV-vis spectra (HOMO-LUMO energy gap) of these compounds steadily red-shifted, although the shapes of spectra were not sustained because of the decreasing molar absorption coefficients (epsilon's) of their lambda(max). We compared our results with those reported for other types of oligoaromatic compounds such as acenes 1, ethene-bridged p-phenylenes 2, rylenes 3, oligofurans 4, and oligonaphthalenes 5. The slopes of the plots between the transition energies (HOMO-LUMO energy gap) of the oligoaromatic compounds and the reciprocal of the number of aromatic rings indicated that the efficiency of pi conjugation of the oligonaphthofurans was comparable with that of linear and rigid acenes and rylenes. The higher-order compounds 22 and 25 aggregated even under high dilution conditions (similar to 10(-6) M).

  DOI：

  10.1021/ja502209w

文献信息

• Assembly Modulation by Adjusting Countercharges of Heterobimetallic Supramolecular Polymers Composed of Tris(spiroborate) Twin Bowls
  作者：Hiroshi Danjo、Kadzuya Hirata、Masanori Noda、Susumu Uchiyama、Kiichi Fukui、Masatoshi Kawahata、Isao Azumaya、Kentaro Yamaguchi、Toshifumi Miyazawa

  DOI：10.1021/ja1084964

  日期：2010.11.10

  Heterobimetallic supramolecular polymers were prepared by treatment of the supramolecular polymers composed of tris(spiroborate) type molecular connecting modules with a potassium cation. On the other hand, the addition of a barium cation led to dissociation of the supramolecular polymer chain. Modulation of polymer formation was realized by the use of small metal cations as a control factor.

  通过用钾阳离子处理由三（螺硼酸盐）型分子连接模块组成的超分子聚合物制备异双金属超分子聚合物。另一方面，钡阳离子的加入导致超分子聚合物链的解离。聚合物形成的调节是通过使用小金属阳离子作为控制因素来实现的。