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1,2,5-Triphenyl-3,4,6-tri(phenylethynyl)benzene

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1,2,5-Triphenyl-3,4,6-tri(phenylethynyl)benzene
SpectraBase Compound ID 5X7YGFMU4Uo
InChI InChI=1S/C48H30/c1-7-19-37(20-8-1)31-34-43-44(35-32-38-21-9-2-10-22-38)47(41-27-15-5-16-28-41)48(42-29-17-6-18-30-42)45(36-33-39-23-11-3-12-24-39)46(43)40-25-13-4-14-26-40/h1-30H
InChIKey RRLZRQKPSGMOSD-UHFFFAOYSA-N
Mol Weight 606.8 g/mol
Molecular Formula C48H30
Exact Mass 606.234751 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID H8SKS0iltTc
Name 1,2,5-Triphenyl-3,4,6-tri(phenylethynyl)benzene
Comments Computed using HOSE algorithm
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Exact Mass 606.234750966 u
Formula C48H30
InChI InChI=1S/C48H30/c1-7-19-37(20-8-1)31-34-43-44(35-32-38-21-9-2-10-22-38)47(41-27-15-5-16-28-41)48(42-29-17-6-18-30-42)45(36-33-39-23-11-3-12-24-39)46(43)40-25-13-4-14-26-40/h1-30H
InChIKey RRLZRQKPSGMOSD-UHFFFAOYSA-N
Molecular Weight 606.768 g/mol
SMILES C1(=C(C(=C(C(=C1C#CC1=CC=CC=C1)C1=CC=CC=C1)C#CC1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1)C#CC1=CC=CC=C1