Chem
J-GLOBAL ID：200907032613039014   Nikkaji number：J2.593.678G

1,3a,6,7,10-Pentakis(4-carboxyphenyl)-1,3a,6,7,10,10b-hexahydro-1,1′,10,10′-(1,1,2,2-ethenetetrayl)-1′′,6′,7′,10′′-(1,1,2,2-ethenetetrayl)-6,6′′,7,7′′-(1,1,2,2-ethenetetrayl)-4,3,3′,4′,3′′,4′′-(1,2,3,4,5,6-benzenehexayl)-5,5′′:8,8′′:8′,9′′:9,9′-tetrakiscyclo-2,2′:5′,2′′-terfluoranthene-10b-ide

1,3a,6,7,10-ペンタキス(4-カルボキシフェニル)-1,3a,6,7,10,10b-ヘキサヒドロ-1,1′,10,10′-(1,1,2,2-エテンテトライル)-1′′,6′,7′,10′′-(1,1,2,2-エテンテトライル)-6,6′′,7,7′′-(1,1,2,2-エテンテトライル)-4,3,3′,4′,3′′,4′′-(1,2,3,4,5,6-ベンゼンヘキサイル)-5,5′′:8,8′′:8′,9′′:9,9′-テトラキスシクロ-2,2′:5′,2′′-テルフルオランテン-10b-イド
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： C94[C-]H25O10
Molecular formula furigana： C95-H25-O10
Molecular weight： 1326.236
InChI： InChI=1S/C95H25O10/c96-86(97)21-1-11-26(12-2-21)91-71-61-51-41-36-31-32-34-35-33(31)38-45-43(36)53(51)63-65-55(45)57-47(38)49-40(35)50-48-39(34)46-44-37(32)42(41)52-54(44)64-66-56(46)58(48)68-70-60(50)59(49)69-67(57)77-75(65)92(73(63)71,27-13-3-22(4-14-27)87(98)99)82-81(91)83-85-84(82)94(77,29-17-7-24(8-18-29)89(102)103)79(69)80(70)95(85,30-19-9-25(10-20-30)90(104)105)78(68)76(66)93(83,74(64)72(91)62(52)61)28-15-5-23(6-16-28)88(100)101/h1-20H,(H,96,97)(H,98,99)(H,100,101)(H,102,103)(H,104,105)/q-1
InChI key： XAANHWAOTBWWNE-UHFFFAOYSA-N
SMILES： OC(=O)c1ccc(cc1)C12C3=C4[C-]5C6=C3C3(c7c2c2c8c1c1C4(c4c9c%10c%11c(c%12c%13c%14c(c3c3c7c7c2c2c%15c8c8c1c4c1c%10c4c%10c%11c%13c%11c%13c%14c3c3c7c2c2c7c%15c8c1c4c7c(c2c%133)c%10%11)C6%12c1ccc(cc1)C(=O)O)C59c1ccc(cc1)C(=O)O)c1ccc(cc1)C(=O)O)c1ccc(cc1)C(=O)O
Systematic name  (3)：
  • 1,3a,6,7,10-ペンタキス(4-カルボキシフェニル)-1,3a,6,7,10,10b-ヘキサヒドロ-1,1′,10,10′-(1,1,2,2-エテンテトライル)-1′′,6′,7′,10′′-(1,1,2,2-エテンテトライル)-6,6′′,7,7′′-(1,1,2,2-エテンテトライル)-4,3,3′,4′,3′′,4′′-(1,2,3,4,5,6-ベンゼンヘキサイル)-5,5′′:8,8′′:8′,9′′:9,9′-テトラキスシクロ-2,2′:5′,2′′-テルフルオランテン-10b-イド
  • ペンタキス(4-カルボキシフェニル)ヘントリアコンタシクロ[13.5.38.24,7.02,23.03,29.05,30.06,43.08,44.09,17.010,46.011,16.012,48.013,50.014,56.019,58.021,57.022,54.024,28.025,53.026,35.027,32.031,42.033,41.034,38.036,52.037,49.039,47.040,45.051,55.018,59.020,60]ヘキサコンタ-1(20),2,4(60),5,7(59),8,10,12,14(56),15,17,19(58),21(57),22,24(28),25(53),27(32),29,31(42),34(38),36,40,43,45,47,50,54-ヘプタコサエン-35-イド
  • pentakis(4-carboxyphenyl)hentriacontacyclo[13.5.38.24,7.02,23.03,29.05,30.06,43.08,44.09,17.010,46.011,16.012,48.013,50.014,56.019,58.021,57.022,54.024,28.025,53.026,35.027,32.031,42.033,41.034,38.036,52.037,49.039,47.040,45.051,55.018,59.020,60]hexaconta-1(20),2,4(60),5,7(59),8,10,12,14(56),15,17,19(58),21(57),22,24(28),25(53),27(32),29,31(42),34(38),36,40,43,45,47,50,54-heptacosaen-35-ide
Other name (1)：
  • 1,3a,6,7,10-Pentakis(4-carboxyphenyl)-1,3a,6,7,10,10b-hexahydro-1,1′,10,10′-(1,1,2,2-ethenetetrayl)-1′′,6′,7′,10′′-(1,1,2,2-ethenetetrayl)-6,6′′,7,7′′-(1,1,2,2-ethenetetrayl)-4,3,3′,4′,3′′,4′′-(1,2,3,4,5,6-benzenehexayl)-5,5′′:8,8′′:8′,9′′:9,9′-tetrakiscyclo-2,2′:5′,2′′-terfluoranthene-10b-ide
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