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3-Phenyl-4-(phenylethynyl)dibenzo[c,g]phenanthrene

View entire compound with spectra: 1 NMR, and 1 MS (GC)

3-Phenyl-4-(phenylethynyl)dibenzo[c,g]phenanthrene
SpectraBase Compound ID 98sXaTCZQj3
InChI InChI=1S/C36H22/c1-3-11-25(12-4-1)19-22-31-32-23-20-26-13-7-9-17-29(26)35(32)36-30-18-10-8-14-27(30)21-24-33(36)34(31)28-15-5-2-6-16-28/h1-18,20-21,23-24H
InChIKey WXUXGBHSHVEAHY-UHFFFAOYSA-N
Mol Weight 454.6 g/mol
Molecular Formula C36H22
Exact Mass 454.172151 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 1QSoGgtLhCC
Name 3-Phenyl-4-(phenylethynyl)dibenzo[C,G]phenanthrene
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 454.172150708 u
Formula C36H22
InChI InChI=1S/C36H22/c1-3-11-25(12-4-1)19-22-31-32-23-20-26-13-7-9-17-29(26)35(32)36-30-18-10-8-14-27(30)21-24-33(36)34(31)28-15-5-2-6-16-28/h1-18,20-21,23-24H
InChIKey WXUXGBHSHVEAHY-UHFFFAOYSA-N
Molecular Weight 454.572 g/mol
SMILES C=1(C=2C(=C3C=CC=CC3=CC2)C=2C(C1C=1C=CC=CC1)=CC=C1C=CC=CC21)C#CC1=CC=CC=C1