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(+-)-1-(2-Naphthalenylmethylene)-4-[4'-(phenylethynyl)phenyl]cyclohexane
SpectraBase Compound ID FWHIIMqIynN
InChI InChI=1S/C31H26/c1-2-6-24(7-3-1)10-11-25-12-17-29(18-13-25)30-19-14-26(15-20-30)22-27-16-21-28-8-4-5-9-31(28)23-27/h1-9,12-13,16-18,21-23,30H,14-15,19-20H2/b26-22-
InChIKey MSZXUVYBHPVAOG-ROMGYVFFSA-N
Mol Weight 398.55 g/mol
Molecular Formula C31H26
Exact Mass 398.203451 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID HhGSErQAmFu
Name (+-)-1-(2-naphthalenylmethylene)-4-[4'-(phenylethynyl)phenyl]cyclohexane
Comments Computed using HOSE algorithm
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Exact Mass 398.203450837 u
Formula C31H26
InChI InChI=1S/C31H26/c1-2-6-24(7-3-1)10-11-25-12-17-29(18-13-25)30-19-14-26(15-20-30)22-27-16-21-28-8-4-5-9-31(28)23-27/h1-9,12-13,16-18,21-23,30H,14-15,19-20H2/b26-22-
InChIKey MSZXUVYBHPVAOG-ROMGYVFFSA-N
Molecular Weight 398.549 g/mol
SMILES C(#CC1=CC=CC=C1)C1=CC=C(C=C1)C1CCC(=CC=2C=C3C=CC=CC3=CC2)CC1