Chem
J-GLOBAL ID：200907042634596113   Nikkaji number：J2.678.437I

1,1′-[1,3,4-Oxadiazole-2,5-diylbis[(1,4-phenylene)methylene]][3,3′-(2,5-dimethoxy-1,4-phenylenebismethylene)bis(1H-benzoimidazole-3-ium)]

1,1′-[1,3,4-オキサジアゾール-2,5-ジイルビス[(1,4-フェニレン)メチレン]][3,3′-(2,5-ジメトキシ-1,4-フェニレンビスメチレン)ビス(1H-ベンゾイミダゾール-3-イウム)]
Substance type：
Substance type
Substance type classified into 3 categories.
Decided structure: Substances with a clear structure
Undicided Structure: Substances with unknown or undetermined structure
Mixtures: Mixtures, racemic compounds, or compounds with relative structural arrangements
Decided structure
Molecular formula： C40H34N4[N+]2O3
Molecular formula furigana： C40-H34-N6-O3
Molecular weight： 646.750
InChI： InChI=1S/C40H34N6O3/c1-47-37-19-32-24-46-26-44(34-8-4-6-10-36(34)46)22-28-13-17-30(18-14-28)40-42-41-39(49-40)29-15-11-27(12-16-29)21-43-25-45(23-31(37)20-38(32)48-2)35-9-5-3-7-33(35)43/h3-20,25-26H,21-24H2,1-2H3/q+2
InChI key： IDGIHNXDPGEDRQ-UHFFFAOYSA-N
SMILES： COc1cc2C[n+]3cn(Cc4ccc(cc4)c4nnc(o4)c4ccc(Cn5c[n+](Cc1cc2OC)c1ccccc51)cc4)c1ccccc31
Systematic name  (3)：
  • 1,1′-[1,3,4-オキサジアゾール-2,5-ジイルビス[(1,4-フェニレン)メチレン]][3,3′-(2,5-ジメトキシ-1,4-フェニレンビスメチレン)ビス(1H-ベンゾイミダゾール-3-イウム)]
  • 22,41-ジメトキシ-45-オキサ-3,4,11,18λ5,25λ5,32-ヘキサアザノナシクロ[32.2.2.26,9.220,23.12,5.111,18.125,32.012,17.026,31]ペンタテトラコンタ-1(36),2,4,6,8,12,14,16,18(42),20,22,25(39),26,28,30,34,37,40,43-ノナデカエン-18,25-ビス(イリウム)
  • 22,41-dimethoxy-45-oxa-3,4,11,18λ5,25λ5,32-hexaazanonacyclo[32.2.2.26,9.220,23.12,5.111,18.125,32.012,17.026,31]pentatetraconta-1(36),2,4,6,8,12,14,16,18(42),20,22,25(39),26,28,30,34,37,40,43-nonadecaene-18,25-bis(ylium)
Other name (1)：
  • 1,1′-[1,3,4-Oxadiazole-2,5-diylbis[(1,4-phenylene)methylene]][3,3′-(2,5-dimethoxy-1,4-phenylenebismethylene)bis(1H-benzoimidazole-3-ium)]
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