Chem
J-GLOBAL ID:200907076854974544   Nikkaji number:J1.527.422K

1,3,5-Trinitro-2,4,6-tris(4-piperidinophenylethynyl)benzene

1,3,5-トリニトロ-2,4,6-トリス(4-ピペリジノフェニルエチニル)ベンゼン
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: C45H42N3[N+]3O3[O-]3
Molecular formula furigana: C45-H42-N6-O6
Molecular weight: 762.867
InChI: InChI=1S/C45H42N6O6/c52-49(53)43-40(25-16-34-10-19-37(20-11-34)46-28-4-1-5-29-46)44(50(54)55)42(27-18-36-14-23-39(24-15-36)48-32-8-3-9-33-48)45(51(56)57)41(43)26-17-35-12-21-38(22-13-35)47-30-6-2-7-31-47/h10-15,19-24H,1-9,28-33H2
InChI key: MDIOQISHQLPGRU-UHFFFAOYSA-N
SMILES: [O-][N+](=O)c1c(C#Cc2ccc(cc2)N2CCCCC2)c(c(C#Cc2ccc(cc2)N2CCCCC2)c(c1C#Cc1ccc(cc1)N1CCCCC1)[N+](=O)[O-])[N+](=O)[O-]
Systematic name  (3):
  • 1,3,5-トリニトロ-2,4,6-トリス(4-ピペリジノフェニルエチニル)ベンゼン
  • 1-(4-{2-[2,4,6-トリニトロ-3,5-ビス({2-[4-(ピペリジン-1-イル)フェニル]エチニル})フェニル]エチニル}フェニル)ピペリジン
  • 1-(4-{2-[2,4,6-trinitro-3,5-bis({2-[4-(piperidin-1-yl)phenyl]ethynyl})phenyl]ethynyl}phenyl)piperidine
Other name (1):
  • 1,3,5-Trinitro-2,4,6-tris(4-piperidinophenylethynyl)benzene
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