Chem
J-GLOBAL ID：201407054387738099   Nikkaji number：J3.330.319J

5,8,14,17,23,26-Hexakis[(4-tert-butylphenyl)thio]-2,11,20,28,29,30-hexaazaheptacyclo[19.6.1.13,10.112,19.04,9.013,18.022,27]triacontane-1,3,5,7,9,11,13(18),14,16,19(29),20,22(27),23,25-tetradecaene

5,8,14,17,23,26-ヘキサキス[(4-tert-ブチルフェニル)スルファニル]-2,11,20,28,29,30-ヘキサアザヘプタシクロ[19.6.1.13,10.112,19.04,9.013,18.022,27]トリアコンタ-1,3,5,7,9,11,13,15,17,19,21(28),22,24,26-テトラデカエン
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： C84H86N6S6
Molecular formula furigana： C84-H86-N6-S6
Molecular weight： 1372.010
InChI： InChI=1S/C84H86N6S6/c1-79(2,3)49-19-31-55(32-20-49)91-61-43-44-62(92-56-33-21-50(22-34-56)80(4,5)6)68-67(61)73-85-74(68)89-76-71-65(95-59-39-27-53(28-40-59)83(13,14)15)47-48-66(96-60-41-29-54(30-42-60)84(16,17)18)72(71)78(87-76)90-77-70-64(94-58-37-25-52(26-38-58)82(10,11)12)46-45-63(69(70)75(86-77)88-73)93-57-35-23-51(24-36-57)81(7,8)9/h19-48H,1-18H3,(H2,85,86,87,88,89,90)
InChI key： BXLKHGWPQPMCLY-UHFFFAOYSA-N
SMILES： CC(C)(C)c1ccc(Sc2ccc(Sc3ccc(cc3)C(C)(C)C)c3c4nc(nc5[nH]c(nc6[nH]c(n4)c4c(Sc7ccc(cc7)C(C)(C)C)ccc(Sc7ccc(cc7)C(C)(C)C)c64)c4c(Sc6ccc(cc6)C(C)(C)C)ccc(Sc6ccc(cc6)C(C)(C)C)c54)c23)cc1
Systematic name  (3)：
  • 5,8,14,17,23,26-ヘキサキス[(4-tert-ブチルフェニル)チオ]-2,11,20,28,29,30-ヘキサアザヘプタシクロ[19.6.1.13,10.112,19.04,9.013,18.022,27]トリアコンタン-1,3,5,7,9,11,13(18),14,16,19(29),20,22(27),23,25-テトラデカエン
  • 5,8,14,17,23,26-ヘキサキス[(4-tert-ブチルフェニル)スルファニル]-2,11,20,28,29,30-ヘキサアザヘプタシクロ[19.6.1.13,10.112,19.04,9.013,18.022,27]トリアコンタ-1,3,5,7,9,11,13,15,17,19,21(28),22,24,26-テトラデカエン
  • 5,8,14,17,23,26-hexakis[(4-tert-butylphenyl)sulfanyl]-2,11,20,28,29,30-hexaazaheptacyclo[19.6.1.13,10.112,19.04,9.013,18.022,27]triaconta-1,3,5,7,9,11,13,15,17,19,21(28),22,24,26-tetradecaene
Other name (1)：
  • 5,8,14,17,23,26-Hexakis[(4-tert-butylphenyl)thio]-2,11,20,28,29,30-hexaazaheptacyclo[19.6.1.13,10.112,19.04,9.013,18.022,27]triacontane-1,3,5,7,9,11,13(18),14,16,19(29),20,22(27),23,25-tetradecaene
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