ZINC;2,7,12,17-tetrakis[4-(trifluoromethyl)phenyl]-4-oxa-22,23,24-triaza-21-azanidapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),5,7,9,11(23),12,14,16(22),17,19-undecaen-5-olate | 1386379-65-2

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: ZINC;2,7,12,17-tetrakis[4-(trifluoromethyl)phenyl]-4-oxa-22,23,24-triaza-21-azanidapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),5,7,9,11(23),12,14,16(22),17,19-undecaen-5-olate
• CAS: 1386379-65-2
• 化学式: C₄₇H₂₂F₁₂N₄O₂Zn
• 分子量: 968.088
• InChiKey: LPKPDPNIXPTQFP-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  10.43
• 重原子数：
  66
• 可旋转键数：
  4
• 环数：
  9.0
• sp3杂化的碳原子比例：
  0.09
• 拓扑面积：
  74.8
• 氢给体数：
  0
• 氢受体数：
  18

反应信息

• 作为反应物：
  描述：

  ZINC;2,7,12,17-tetrakis[4-(trifluoromethyl)phenyl]-4-oxa-22,23,24-triaza-21-azanidapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),5,7,9,11(23),12,14,16(22),17,19-undecaen-5-olate 、 异丙基氯化镁 以 四氢呋喃 为溶剂， 反应 1.0h， 生成
  参考文献：
  名称：

  meso-Aryl-3-alkyl-2-oxachlorins

  摘要：

  The formal replacement of a pyrrole moiety of meso-tetraarylporphyrin 1 by an oxazole moiety is described. The key step is the conversion of porpholactones 4 (prepared by a known two-step oxidation procedure from 1) by addition of alkyl Grignard reagent to form meso-tetraaryl-3-alkyl-2-oxachlorins 9 (alkyloxazolochlorins.; alkyl = Me, Et, iPr). Hemiacetal 9 can be converted to an acetal, reduced to an ether, or converted to bis-alkyloxazolochlorins 11. The optical properties (UV-visible and fluorescence spectroscopy) are described. The chlorin-like optical properties of the alkyloxazolochlorins are compared to regular chlorins, such as 2,3-dihydroxychlorins and nonalkylated oxazolochlorins made by reduction from porpholactone 4. The conformations of the mono- and bis-alkylated 2-oxachlorins, as determined by single crystal X-ray diffractometry, are essentially planar, thus proving that their optical properties are largely due to their intrinsic electronic properties and not affected by conformational effects. The mono- and bis-3-alkyl-2-oxachlorins are a class of readily prepared and oxidatively stable chlorins.

  DOI：

  10.1021/jo300964v
• 作为产物：
  描述：

  meso-tetrakis(4-trifluoromethylphenyl)-3-oxo-2-oxaporphyrin 在 zinc(II) acetate dihydrate 作用下， 以 乙醇 、 氯仿 为溶剂， 反应 2.0h， 以100%的产率得到ZINC;2,7,12,17-tetrakis[4-(trifluoromethyl)phenyl]-4-oxa-22,23,24-triaza-21-azanidapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),5,7,9,11(23),12,14,16(22),17,19-undecaen-5-olate
  参考文献：
  名称：

  内消旋芳基卟啉内酯及其还原产物

  摘要：

  详细介绍了内消旋四芳基-3-氧代-2-氧杂卟啉5（称为卟啉内酯）的合理合成，通过 MnO 4 –介导的相应内消旋四芳基-2,3-二羟基二氢卟酚 ( 7 ) 的氧化作用进行了详细说明。由于二氢卟酚7是由母体卟啉1制备的，这相当于用恶唑酮部分对1中的吡咯部分进行 2 步置换。卟啉内酯5的逐步还原导致形成二氢卟酚类似物、内消旋-tetraaryl-3-hydroxy-2-oxachlorin ( 11 ) 和内消旋四芳基-2-oxachlorin (12 )。描述了11与 O-、N-和 S-亲核试剂亲核取代的反应性。用恶唑酮（类卟啉发色团）或（取代的）恶唑部分（二氢卟酚类发色团，对于母体恶唑并绿素12，红移 Q x）正式取代吡咯的深刻光物理后果具有增强的振荡器强度的波段）在 SAC-CI 和 MNDO-PSDCI 分子轨道理论计算的基础上进行了详细和合理化。卟啉内酯的单晶 X 射线结构指向羰基氧

  DOI：

  10.1021/jo300963m