Chem
J-GLOBAL ID：201107052438041522   Nikkaji number：J2.968.986E

2-(4-Pyridinyl)-2′-[4-[2-(methylamino)ethoxy]phenyl]-[5,5′-[2β,2′β-dimethyl-3,3′-(3,3,4,4,5,5-hexafluorocyclopentene-1,2-diylidene)-2,2′,3,3′-tetrahydro-2,2′-bithiophene-5,5′-diyl]bis(thiophene-3-ethanol)]bis[3-(hydroxysulfonyl)propanoate]

2-(4-ピリジニル)-2′-[4-[2-(メチルアミノ)エトキシ]フェニル]-[5,5′-[2β,2′β-ジメチル-3,3′-(3,3,4,4,5,5-ヘキサフルオロシクロペンテン-1,2-ジイリデン)-2,2′,3,3′-テトラヒドロ-2,2′-ビチオフェン-5,5′-ジイル]ビス(チオフェン-3-エタノール)]ビス[3-(ヒドロキシスルホニル)プロパノアート]
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： C47H44F6N2O11S6
Molecular formula furigana： C47-H44-F6-N2-O11-S6
Molecular weight： 1119.220
InChI： InChI=1S/C47H44F6N2O11S6/c1-43-31(24-35(69-43)33-22-28(10-17-65-37(56)12-20-71(58,59)60)41(67-33)26-4-6-30(7-5-26)64-19-16-54-3)39-40(46(50,51)47(52,53)45(39,48)49)32-25-36(70-44(32,43)2)34-23-29(42(68-34)27-8-14-55-15-9-27)11-18-66-38(57)13-21-72(61,62)63/h4-9,14-15,22-25,54H,10-13,16-21H2,1-3H3,(H,58,59,60)(H,61,62,63)/t43-,44-/m0/s1
InChI key： QGEHJNVFFHRBIB-CXNSMIOJSA-N
SMILES： CNCCOc1ccc(cc1)c1sc(cc1CCOC(=O)CCS(=O)(=O)O)C1=CC2=C3C(=C4C=C(S[C@]4(C)[C@@]2(C)S1)c1cc(CCOC(=O)CCS(=O)(=O)O)c(s1)c1ccncc1)C(F)(F)C(F)(F)C3(F)F
Systematic name  (3)：
  • 2-(4-ピリジニル)-2′-[4-[2-(メチルアミノ)エトキシ]フェニル]-[5,5′-[2β,2′β-ジメチル-3,3′-(3,3,4,4,5,5-ヘキサフルオロシクロペンテン-1,2-ジイリデン)-2,2′,3,3′-テトラヒドロ-2,2′-ビチオフェン-5,5′-ジイル]ビス(チオフェン-3-エタノール)]ビス[3-(ヒドロキシスルホニル)プロパノアート]
  • 3-(2-{5-[(1S,2S)-8,8,9,9,10,10-ヘキサフルオロ-1,2-ジメチル-14-[5-(ピリジン-4-イル)-4-{2-[(3-スルホプロパノイル)オキシ]エチル}チオフェン-2-イル]-3,15-ジチアテトラシクロ[10.3.0.02,6.07,11]ペンタデカ-4,6,11,13-テトラエン-4-イル]-2-{4-[2-(メチルアミノ)エトキシ]フェニル}チオフェン-3-イル}エトキシ)-3-オキソプロパン-1-スルホン酸
  • 3-(2-{5-[(1S,2S)-8,8,9,9,10,10-hexafluoro-1,2-dimethyl-14-[5-(pyridin-4-yl)-4-{2-[(3-sulfopropanoyl)oxy]ethyl}thiophen-2-yl]-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-4-yl]-2-{4-[2-(methylamino)ethoxy]phenyl}thiophen-3-yl}ethoxy)-3-oxopropane-1-sulfonic acid
Other name (1)：
  • 2-(4-Pyridinyl)-2′-[4-[2-(methylamino)ethoxy]phenyl]-[5,5′-[2β,2′β-dimethyl-3,3′-(3,3,4,4,5,5-hexafluorocyclopentene-1,2-diylidene)-2,2′,3,3′-tetrahydro-2,2′-bithiophene-5,5′-diyl]bis(thiophene-3-ethanol)]bis[3-(hydroxysulfonyl)propanoate]
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