1,3-Bis-[3-(2-benzyloxy-1-benzyloxymethyl-ethoxy)-2-(2-benzyloxy-1-benzyloxymethyl-ethoxymethyl)-propoxy]-5-hexa-1,3,5-triynyl-benzene | 429686-87-3

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 甘油脂
• 英文名称: 1,3-Bis-[3-(2-benzyloxy-1-benzyloxymethyl-ethoxy)-2-(2-benzyloxy-1-benzyloxymethyl-ethoxymethyl)-propoxy]-5-hexa-1,3,5-triynyl-benzene
• CAS: 429686-87-3
• 化学式: C₈₈H₉₄O₁₄
• 分子量: 1375.71
• InChiKey: DZJSAAMZUIAUMC-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  14.94
• 重原子数：
  102.0
• 可旋转键数：
  50.0
• 环数：
  9.0
• sp3杂化的碳原子比例：
  0.32
• 拓扑面积：
  129.22
• 氢给体数：
  0.0
• 氢受体数：
  14.0

反应信息

• 作为反应物：
  描述：

  1,3-Bis-[3-(2-benzyloxy-1-benzyloxymethyl-ethoxy)-2-(2-benzyloxy-1-benzyloxymethyl-ethoxymethyl)-propoxy]-5-hexa-1,3,5-triynyl-benzene 在 四甲基乙二胺 、 氧气 、 copper(l) chloride 作用下， 以 丙酮 为溶剂， 反应 0.33h， 以61%的产率得到1-[12-[3,5-Bis[3-[1,3-bis(phenylmethoxy)propan-2-yloxy]-2-[1,3-bis(phenylmethoxy)propan-2-yloxymethyl]propoxy]phenyl]dodeca-1,3,5,7,9,11-hexaynyl]-3,5-bis[3-[1,3-bis(phenylmethoxy)propan-2-yloxy]-2-[1,3-bis(phenylmethoxy)propan-2-yloxymethyl]propoxy]benzene
  参考文献：
  名称：

  End-Cap Stabilized Oligoynes: Model Compounds for the Linear sp Carbon Allotrope Carbyne

  摘要：

  Three series of differently 3,5-disubstituted alpha,omega-diphenylpolyynes Ar-(CdropC)(n)-Ar (n=2, 4, 6, 8, 10) were synthesized under optimized Cadiot-Chodkiewicz conditions, isolated and completely characterized. These compounds can be considered as model substances for the hypothetical one-dimensional carbon allotrope carbyne C, The longest sp-carbon chain contains 20 atoms and is therefore the longest, purely organic polyyne studied with NMR techniques. Extinction coefficients over 600000m(-1)cm(-1) represent the highest measured quantitative values for that compound class so far. Comparisons with previous investigations and electrochemical studies allow the assignment of absorption for both wavelength regions structuring the UV/Vis spectra. Based on the trends in the spectroscopic behaviour of those molecules with increasing chain length. electronic as well as the NMR properties of carbyne are predicted, in line with our previously reported results. The observed stability mise the. properties pro synthesis of even longer polyynes.

  DOI：

  10.1002/1521-3765(20020118)8:2<408::aid-chem408>3.0.co;2-l
• 作为产物：
  描述：

  (6-{3,5-Bis-[3-(2-benzyloxy-1-benzyloxymethyl-ethoxy)-2-(2-benzyloxy-1-benzyloxymethyl-ethoxymethyl)-propoxy]-phenyl}-hexa-1,3,5-triynyl)-trimethyl-silane 在 potassium carbonate 作用下， 以 四氢呋喃 、 甲醇 为溶剂， 反应 0.67h， 以90%的产率得到1,3-Bis-[3-(2-benzyloxy-1-benzyloxymethyl-ethoxy)-2-(2-benzyloxy-1-benzyloxymethyl-ethoxymethyl)-propoxy]-5-hexa-1,3,5-triynyl-benzene
  参考文献：
  名称：

  End-Cap Stabilized Oligoynes: Model Compounds for the Linear sp Carbon Allotrope Carbyne

  摘要：

  Three series of differently 3,5-disubstituted alpha,omega-diphenylpolyynes Ar-(CdropC)(n)-Ar (n=2, 4, 6, 8, 10) were synthesized under optimized Cadiot-Chodkiewicz conditions, isolated and completely characterized. These compounds can be considered as model substances for the hypothetical one-dimensional carbon allotrope carbyne C, The longest sp-carbon chain contains 20 atoms and is therefore the longest, purely organic polyyne studied with NMR techniques. Extinction coefficients over 600000m(-1)cm(-1) represent the highest measured quantitative values for that compound class so far. Comparisons with previous investigations and electrochemical studies allow the assignment of absorption for both wavelength regions structuring the UV/Vis spectra. Based on the trends in the spectroscopic behaviour of those molecules with increasing chain length. electronic as well as the NMR properties of carbyne are predicted, in line with our previously reported results. The observed stability mise the. properties pro synthesis of even longer polyynes.

  DOI：

  10.1002/1521-3765(20020118)8:2<408::aid-chem408>3.0.co;2-l