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CONE-5,11,17,23-TETRAKIS-(PHENYLETHYNYL)-25,26,27,28-TETRA-N-PROPOXYCALIX-[4]-ARENE
SpectraBase Compound ID JcItKss57Dt
InChI InChI=1S/C72H64O4/c1-5-37-73-69-61-41-57(33-29-53-21-13-9-14-22-53)42-62(69)50-64-44-59(35-31-55-25-17-11-18-26-55)46-66(71(64)75-39-7-3)52-68-48-60(36-32-56-27-19-12-20-28-56)47-67(72(68)76-40-8-4)51-65-45-58(34-30-54-23-15-10-16-24-54)43-63(49-61)70(65)74-38-6-2/h9-28,41-48H,5-8,37-40,49-52H2,1-4H3
InChIKey LLCRJYPGGDKRBL-UHFFFAOYSA-N
Mol Weight 993.3 g/mol
Molecular Formula C72H64O4
Exact Mass 992.480461 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID 4Mn2Cak82l5
Name 5,11,17,23-tetrakis(Phenylethynyl)-25,26,27,28-tetra-(n-propoxy)calix[4]arene
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C72H64O4
InChI InChI=1S/C72H64O4/c1-5-37-73-69-61-41-57(33-29-53-21-13-9-14-22-53)42-62(69)50-64-44-59(35-31-55-25-17-11-18-26-55)46-66(71(64)75-39-7-3)52-68-48-60(36-32-56-27-19-12-20-28-56)47-67(72(68)76-40-8-4)51-65-45-58(34-30-54-23-15-10-16-24-54)43-63(49-61)70(65)74-38-6-2/h9-28,41-48H,5-8,37-40,49-52H2,1-4H3
InChIKey LLCRJYPGGDKRBL-UHFFFAOYSA-N
Molecular Weight 993.300 g/mol
SMILES c12c(c(Cc3c(c(Cc4c(c(Cc5c(c(C1)cc(C#Cc1ccccc1)c5)OCCC)cc(C#Cc1ccccc1)c4)OCCC)cc(C#Cc1ccccc1)c3)OCCC)cc(C#Cc1ccccc1)c2)OCCC
SPLASH splash10-0006-2000000009-070b60b8e990217ffe2f
Source of Spectrum H-2005-3808-3
Wiley ID 1563154