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2,4,6-Tris[(4-tert-butylphenyl)ethynyl]-5-chloropyrimidine

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2,4,6-Tris[(4-tert-butylphenyl)ethynyl]-5-chloropyrimidine
SpectraBase Compound ID 29lXXVWj8fU
InChI InChI=1S/C40H39ClN2/c1-38(2,3)31-19-10-28(11-20-31)16-25-34-37(41)35(26-17-29-12-21-32(22-13-29)39(4,5)6)43-36(42-34)27-18-30-14-23-33(24-15-30)40(7,8)9/h10-15,19-24H,1-9H3
InChIKey BFGXOSMIBMDVJM-UHFFFAOYSA-N
Mol Weight 583.2 g/mol
Molecular Formula C40H39ClN2
Exact Mass 582.280177 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID A0KzPTPN0LQ
Name 2,4,6-Tris[(4-tert-butylphenyl)ethynyl]-5-chloropyrimidine
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 582.280176964 u
Formula C40H39ClN2
InChI InChI=1S/C40H39ClN2/c1-38(2,3)31-19-10-28(11-20-31)16-25-34-37(41)35(26-17-29-12-21-32(22-13-29)39(4,5)6)43-36(42-34)27-18-30-14-23-33(24-15-30)40(7,8)9/h10-15,19-24H,1-9H3
InChIKey BFGXOSMIBMDVJM-UHFFFAOYSA-N
Molecular Weight 583.219 g/mol
SMILES C(C=1N=C(C#CC=2C=CC(C(C)(C)C)=CC2)N=C(C#CC=2C=CC(C(C)(C)C)=CC2)C1Cl)#CC=1C=CC(C(C)(C)C)=CC1