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4-(4-(Trifluoromethyl)phenyl)-2,6-bis((4-fluorophenyl)ethynyl)-3,5-bis(p-tolylethynyl)pyridine

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4-(4-(Trifluoromethyl)phenyl)-2,6-bis((4-fluorophenyl)ethynyl)-3,5-bis(p-tolylethynyl)pyridine
SpectraBase Compound ID A6fIQL8KP4V
InChI InChI=1S/C46H26F5N/c1-31-3-7-33(8-4-31)15-27-41-43(29-17-35-11-23-39(47)24-12-35)52-44(30-18-36-13-25-40(48)26-14-36)42(28-16-34-9-5-32(2)6-10-34)45(41)37-19-21-38(22-20-37)46(49,50)51/h3-14,19-26H,1-2H3
InChIKey WNMWHDMQNZETEA-UHFFFAOYSA-N
Mol Weight 687.7 g/mol
Molecular Formula C46H26F5N
Exact Mass 687.198541 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 3XXwf3JtZj4
Name 4-(4-(Trifluoromethyl)phenyl)-2,6-bis((4-fluorophenyl)ethynyl)-3,5-bis(p-tolylethynyl)pyridine
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 687.198540656 u
Formula C46H26F5N
InChI InChI=1S/C46H26F5N/c1-31-3-7-33(8-4-31)15-27-41-43(29-17-35-11-23-39(47)24-12-35)52-44(30-18-36-13-25-40(48)26-14-36)42(28-16-34-9-5-32(2)6-10-34)45(41)37-19-21-38(22-20-37)46(49,50)51/h3-14,19-26H,1-2H3
InChIKey WNMWHDMQNZETEA-UHFFFAOYSA-N
Molecular Weight 687.713 g/mol
SMILES C=1(C(C2=CC=C(C=C2)C(F)(F)F)=C(C(C#CC2=CC=C(C=C2)F)=NC1C#CC1=CC=C(C=C1)F)C#CC=1C=CC(=CC1)C)C#CC1=CC=C(C=C1)C