Chem
J-GLOBAL ID：200907071370383213   Nikkaji number：J2.076.227F

1,1′-[[2,5-Bis(decyloxy)-1,4-phenylene]bisethynylenebis(2-chloro-4,1-phenylene)]bis[1,3,5-triazine-2,4,6(1H,3H,5H)-trione]

1,1′-[[2,5-ビス(デシルオキシ)-1,4-フェニレン]ビスエチニレンビス(2-クロロ-4,1-フェニレン)]ビス[1,3,5-トリアジン-2,4,6(1H,3H,5H)-トリオン]
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： C48H54Cl2N6O8
Molecular formula furigana： C48-H54-CL2-N6-O8
Molecular weight： 913.890
InChI： InChI=1S/C48H54Cl2N6O8/c1-3-5-7-9-11-13-15-17-27-63-41-31-36(24-20-34-22-26-40(38(50)30-34)56-47(61)53-44(58)54-48(56)62)42(64-28-18-16-14-12-10-8-6-4-2)32-35(41)23-19-33-21-25-39(37(49)29-33)55-45(59)51-43(57)52-46(55)60/h21-22,25-26,29-32H,3-18,27-28H2,1-2H3,(H2,51,52,57,59,60)(H2,53,54,58,61,62)
InChI key： UCPGJVDLOCDIHS-UHFFFAOYSA-N
SMILES： CCCCCCCCCCOc1cc(C#Cc2ccc(c(Cl)c2)n2c(=O)[nH]c(=O)[nH]c2=O)c(OCCCCCCCCCC)cc1C#Cc1ccc(c(Cl)c1)n1c(=O)[nH]c(=O)[nH]c1=O
Systematic name  (3)：
  • 1,1′-[[2,5-ビス(デシルオキシ)-1,4-フェニレン]ビスエチニレンビス(2-クロロ-4,1-フェニレン)]ビス[1,3,5-トリアジン-2,4,6(1H,3H,5H)-トリオン]
  • 1-{2-クロロ-4-[2-(4-{2-[3-クロロ-4-(2,4,6-トリオキソ-1,3,5-トリアジナン-1-イル)フェニル]エチニル}-2,5-ビス(デシルオキシ)フェニル)エチニル]フェニル}-1,3,5-トリアジナン-2,4,6-トリオン
  • 1-{2-chloro-4-[2-(4-{2-[3-chloro-4-(2,4,6-trioxo-1,3,5-triazinan-1-yl)phenyl]ethynyl}-2,5-bis(decyloxy)phenyl)ethynyl]phenyl}-1,3,5-triazinane-2,4,6-trione
Other name (1)：
  • 1,1′-[[2,5-Bis(decyloxy)-1,4-phenylene]bisethynylenebis(2-chloro-4,1-phenylene)]bis[1,3,5-triazine-2,4,6(1H,3H,5H)-trione]
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