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4,4',4''-(3-(2-ethynylphenyl)prop-2-yne-1,1,1-triyl)tris(chlorobenzene)
SpectraBase Compound ID 1oaWtQ6tEmK
InChI InChI=1S/C29H17Cl3/c1-2-21-5-3-4-6-22(21)19-20-29(23-7-13-26(30)14-8-23,24-9-15-27(31)16-10-24)25-11-17-28(32)18-12-25/h1,3-18H
InChIKey SNOFZERGUPFHGT-UHFFFAOYSA-N
Mol Weight 471.81 g/mol
Molecular Formula C29H17Cl3
Exact Mass 470.039584 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID JdLrkbmDJQ0
Name 4,4',4''-(3-(2-ethynylphenyl)prop-2-yne-1,1,1-triyl)tris(chlorobenzene)
Comments Computed using HOSE algorithm
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Exact Mass 470.039583647 u
Formula C29H17Cl3
InChI InChI=1S/C29H17Cl3/c1-2-21-5-3-4-6-22(21)19-20-29(23-7-13-26(30)14-8-23,24-9-15-27(31)16-10-24)25-11-17-28(32)18-12-25/h1,3-18H
InChIKey SNOFZERGUPFHGT-UHFFFAOYSA-N
Molecular Weight 471.814 g/mol
SMILES C1=C(C#CC(C2=CC=C(C=C2)Cl)(C=2C=CC(=CC2)Cl)C2=CC=C(C=C2)Cl)C(=CC=C1)C#C