16-[3,5-Bis(propoxycarbonyl)phenoxy]-37-oxooxoniooxysulfanyl-2,15,17,30,42,43-hexaza-16-boraundecacyclo[29.10.1.114,18.03,15.04,13.06,11.017,29.019,28.021,26.032,41.034,39]tritetraconta-1(42),2,4(13),5,7,9,11,14(43),18,20,22,24,26,28,30,32(41),33,35,37,39-icosaene-8,23-disulfonate;8,23,36-tritert-butyl-16-chloro-2,30,42,43-tetraza-15,17-diazonia-16-boraundecacyclo[29.10.1.114,18.03,15.04,13.06,11.017,29.019,28.021,26.032,41.034,39]tritetraconta-1(42),2,4(13),5,7,9,11,14,17(29),18(43),19(28),20,22,24,26,30,32(41),33,35,37,39-henicosaene

• 分子结构分类: 有机化合物 - 苯类化合物 - 萘
• 英文名称: 16-[3,5-Bis(propoxycarbonyl)phenoxy]-37-oxooxoniooxysulfanyl-2,15,17,30,42,43-hexaza-16-boraundecacyclo[29.10.1.114,18.03,15.04,13.06,11.017,29.019,28.021,26.032,41.034,39]tritetraconta-1(42),2,4(13),5,7,9,11,14(43),18,20,22,24,26,28,30,32(41),33,35,37,39-icosaene-8,23-disulfonate;8,23,36-tritert-butyl-16-chloro-2,30,42,43-tetraza-15,17-diazonia-16-boraundecacyclo[29.10.1.114,18.03,15.04,13.06,11.017,29.019,28.021,26.032,41.034,39]tritetraconta-1(42),2,4(13),5,7,9,11,14,17(29),18(43),19(28),20,22,24,26,30,32(41),33,35,37,39-henicosaene
• 英文别名: 16-[3,5-bis(propoxycarbonyl)phenoxy]-37-oxooxoniooxysulfanyl-2,15,17,30,42,43-hexaza-16-boraundecacyclo[29.10.1.114,18.03,15.04,13.06,11.017,29.019,28.021,26.032,41.034,39]tritetraconta-1(42),2,4(13),5,7,9,11,14(43),18,20,22,24,26,28,30,32(41),33,35,37,39-icosaene-8,23-disulfonate;8,23,36-tritert-butyl-16-chloro-2,30,42,43-tetraza-15,17-diazonia-16-boraundecacyclo[29.10.1.114,18.03,15.04,13.06,11.017,29.019,28.021,26.032,41.034,39]tritetraconta-1(42),2,4(13),5,7,9,11,14,17(29),18(43),19(28),20,22,24,26,30,32(41),33,35,37,39-henicosaene
• 化学式: C98H74B2ClN12O14S3+
• 分子量: 1797.0
• InChiKey: LHAJSWMEXPMROA-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  17.98
• 重原子数：
  130
• 可旋转键数：
  15
• 环数：
  23.0
• sp3杂化的碳原子比例：
  0.18
• 拓扑面积：
  363
• 氢给体数：
  0
• 氢受体数：
  18