Chem
J-GLOBAL ID：200907020402547392   Nikkaji number：J2.593.676K

1,3a,6,7,10-Pentakis(4-carboxyphenyl)-10b-methyl-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

1,3a,6,7,10-ペンタキス(4-カルボキシフェニル)-10b-メチル-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
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： C96H28O10
Molecular formula furigana： C96-H28-O10
Molecular weight： 1341.270
InChI： InChI=1S/C96H28O10/c1-91-84-82-83-85(91)95(30-18-8-25(9-19-30)89(103)104)77-67-57-47-39-34-32-33-35-36(34)41-49(47)59-61-51(41)50-40(35)48-46-38(33)44-42-37(32)43-45(39)55(57)65-63-53(43)52(42)62-64-54(44)56(46)66-68-58(48)60(50)70-71(61)81(79(95)69(59)67)96(91,31-20-10-26(11-21-31)90(105)106)80(70)78(68)94(84,29-16-6-24(7-17-29)88(101)102)76(66)74(64)92(82,27-12-2-22(3-13-27)86(97)98)72(62)73(63)93(83,75(65)77)28-14-4-23(5-15-28)87(99)100/h2-21H,1H3,(H,97,98)(H,99,100)(H,101,102)(H,103,104)(H,105,106)
InChI key： UWOMSMXHFYKYRZ-UHFFFAOYSA-N
SMILES： CC12C3=C4C5=C1C1(c6c7c8c9c(c%10c%11c%12c(c%13c%14c%15c(c%16c%17c%18c(c1c1c6c6c8c8c%19c9c%11c9c%11c%12c%14c%12c%14c%15c%17c%15c%17c%18c1c1c6c8c6c(c%199)c(c%11%12)c(c%14%15)c6c%171)C2%16c1ccc(cc1)C(=O)O)C3%13c1ccc(cc1)C(=O)O)C4%10c1ccc(cc1)C(=O)O)C57c1ccc(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)-10b-メチル-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
  • 4-[7,13,34,45-テトラキス(4-カルボキシフェニル)-9-メチルヘントリアコンタシクロ[14.10.34.02,23.03,29.04,22.05,19.06,30.07,18.08,12.09,31.010,34.011,45.013,17.014,46.015,49.020,60.021,58.024,57.025,55.026,39.027,38.028,32.033,37.035,44.036,41.040,54.042,53.043,47.048,52.050,59.051,56]ヘキサコンタ-1,3,5(19),6(30),8(12),10,14(46),15,17,20(60),21,23,25,27(38),28,32,35(44),36,39,41,43(47),48,50(59),51(56),52,54,57-ヘプタコサエン-31-イル]安息香酸
  • 4-[7,13,34,45-tetrakis(4-carboxyphenyl)-9-methylhentriacontacyclo[14.10.34.02,23.03,29.04,22.05,19.06,30.07,18.08,12.09,31.010,34.011,45.013,17.014,46.015,49.020,60.021,58.024,57.025,55.026,39.027,38.028,32.033,37.035,44.036,41.040,54.042,53.043,47.048,52.050,59.051,56]hexaconta-1,3,5(19),6(30),8(12),10,14(46),15,17,20(60),21,23,25,27(38),28,32,35(44),36,39,41,43(47),48,50(59),51(56),52,54,57-heptacosaen-31-yl]benzoic acid
Other name (1)：
  • 1,3a,6,7,10-Pentakis(4-carboxyphenyl)-10b-methyl-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
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