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3,5-Bis((4-hexylphenyl)ethynyl)-4-(1H-pyrrol-1-yl)pyridine
SpectraBase Compound ID BjBMONoMmCH
InChI InChI=1S/C37H40N2/c1-3-5-7-9-13-31-15-19-33(20-16-31)23-25-35-29-38-30-36(37(35)39-27-11-12-28-39)26-24-34-21-17-32(18-22-34)14-10-8-6-4-2/h11-12,15-22,27-30H,3-10,13-14H2,1-2H3
InChIKey DLPQHPDVCLATMT-UHFFFAOYSA-N
Mol Weight 512.7 g/mol
Molecular Formula C37H40N2
Exact Mass 512.319149 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID 8QOy72L1DEO
Name 3,5-Bis((4-hexylphenyl)ethynyl)-4-(1H-pyrrol-1-yl)pyridine
Appearance Yellow oil
Carrier Gas Helium
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Formula C37H40N2
InChI InChI=1S/C37H40N2/c1-3-5-7-9-13-31-15-19-33(20-16-31)23-25-35-29-38-30-36(37(35)39-27-11-12-28-39)26-24-34-21-17-32(18-22-34)14-10-8-6-4-2/h11-12,15-22,27-30H,3-10,13-14H2,1-2H3
InChIKey DLPQHPDVCLATMT-UHFFFAOYSA-N
Instrument Name Agilent HP 5890-5973
Ionization Type EI
Literature Reference DOI 10.1002/anie.201701347
Molecular Weight 512.741 g/mol
Reported Formula C37H40N2
SMILES C=1(C#CC2=CC=C(C=C2)CCCCCC)C=NC=C(C#CC2=CC=C(C=C2)CCCCCC)C1N1C=CC=C1
SPLASH splash10-03di-0002390000-5bd1256ab20f388c98c6
Source of Spectrum ACI-56-SM5-3f (DOI: 10.1002/anie.201701347)
Wiley ID 1895752