609365-68-6 ((Por-PP)

结构式:
CAS号:
609365-68-6
英文名称:
Por-PP
分子式:
C72H46N4O8
分子量:
1095.1577

Por-PP(609365-68-6)名称与标识符

名称

英文别名:
[1,​1'-​Biphenyl]​-​4-​carboxylic acid, 4',​4''',​4''''',​4'''''''-​(21H,​23H-​porphine-​5,​10,​15,​20-​tetrayl)​tetrakis-;J2.026.729A;4-[4-[10,15,20-Tris[4-(4-carboxyphenyl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]benzoic acid;YSCH0013;4',4''',4''''',4'''''''-(21H,23H-Porphine-5,10,15,20-tetrayl)tetrakis[[1,1'-biphenyl]-4-carboxylic a;Por-PP;[1,1'-Biphenyl]-4-carboxylicacid,4',4''',4''''',4'''''''-21H,23H-porphine-5,10,15,20-tetrayltetrakis;4',4''',4''''',4'''''''-(21H,23H-Porphine-5,10,15,20-tetrayl)tetrakis[[1,1'-biphenyl]-4-carboxylic acid];4-[4-[(5Z,10Z,14Z,19Z)-10,15,20-tris[4-(4-carboxyphenyl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]benzoic acid;609365-68-6;G65967;4',4''',4''''',4'''''''-(Porphyrin-5,10,15,20-tetrayl)tetrakis(([1,1'-biphenyl]-4-carboxylic acid));5,10,15,20-tetrakis(4'-carboxy-1,1'-biphenyl-4-yl)porphyrin;CS-0110950;4'-[7,12,17-tris({4'-carboxy-[1,1'-biphenyl]-4-yl})-21,22,23,24-tetraazapentacyclo[16.2.1.1?,?.1?,??.1??,??]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaen-2-yl]-[1,1'-biphenyl]-4-carboxylic acid;SCHEMBL12842181;

标识符

InChIKey:
PLGNSZYEWBJPKZ-ZOUHOBQGSA-N
Inchi:
1S/C72H46N4O8/c77-69(78)53-25-9-45(10-26-53)41-1-17-49(18-2-41)65-57-33-35-59(73-57)66(50-19-3-42(4-20-50)46-11-27-54(28-12-46)70(79)80)61-37-39-63(75-61)68(52-23-7-44(8-24-52)48-15-31-56(32-16-48)72(83)84)64-40-38-62(76-64)67(60-36-34-58(65)74-60)51-21-5-43(6-22-51)47-13-29-55(30-14-47)71(81)82/h1-40,73,76H,(H,77,78)(H,79,80)(H,81,82)(H,83,84)/b65-57-,65-58-,66-59-,66-61-,67-60-,67-62-,68-63-,68-64-
SMILES:
O([H])C(C1C([H])=C([H])C(=C([H])C=1[H])C1C([H])=C([H])C(=C([H])C=1[H])C1C2C([H])=C([H])C(=C(C3C([H])=C([H])C(C4C([H])=C([H])C(C(=O)O[H])=C([H])C=4[H])=C([H])C=3[H])C3=C([H])C([H])=C(C(C4C([H])=C([H])C(C5C([H])=C([H])C(C(=O)O[H])=C([H])C=5[H])=C([H])C=4[H])=C4C([H])=C([H])C(C(C5C([H])=C([H])C(C6C([H])=C([H])C(C(=O)O[H])=C([H])C=6[H])=C([H])C=5[H])=C5C([H])=C([H])C=1N5[H])=N4)N3[H])N=2)=O |c:31,130,t:91,124|

Por-PP(609365-68-6)物化性质

计算特性

  • 精确分子量 : 1094.33156444 g/mol
  • 氢键供体数量 : 6
  • 氢键受体数量 : 10
  • 可旋转化学键数量 : 12
  • 同位素质量 : 1094.33156444 g/mol
  • 重原子数量 : 84
  • 复杂度 : 1880
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 0
  • 不确定原子立构中心数量 : 0
  • 确定化学键立构中心数量 : 0
  • 不确定化学键立构中心数量 : 0
  • 共价键单元数量 : 1
  • 疏水参数计算参考值(XlogP) : 15
  • 拓扑分子极性表面积 : 207
  • 分子量 : 1095.2