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

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1,2,3,4,5,6-Hexakis(2-phenylethynyl)benzene
SpectraBase Compound ID Et3MyguN9gp
InChI InChI=1S/C54H30/c1-7-19-43(20-8-1)31-37-49-50(38-32-44-21-9-2-10-22-44)52(40-34-46-25-13-4-14-26-46)54(42-36-48-29-17-6-18-30-48)53(41-35-47-27-15-5-16-28-47)51(49)39-33-45-23-11-3-12-24-45/h1-30H
InChIKey SDGNTWFWHWDWNC-UHFFFAOYSA-N
Mol Weight 678.8 g/mol
Molecular Formula C54H30
Exact Mass 678.234751 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID CG7qObpc4bn
Name 1,2,3,4,5,6-Hexakis(2-phenylethynyl)benzene
Comments Computed using HOSE algorithm
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Exact Mass 678.234750966 u
Formula C54H30
InChI InChI=1S/C54H30/c1-7-19-43(20-8-1)31-37-49-50(38-32-44-21-9-2-10-22-44)52(40-34-46-25-13-4-14-26-46)54(42-36-48-29-17-6-18-30-48)53(41-35-47-27-15-5-16-28-47)51(49)39-33-45-23-11-3-12-24-45/h1-30H
InChIKey SDGNTWFWHWDWNC-UHFFFAOYSA-N
SMILES C=1(C(=C(C#CC=2C=CC=CC2)C(=C(C1C#CC=1C=CC=CC1)C#CC=1C=CC=CC1)C#CC=1C=CC=CC1)C#CC=1C=CC=CC1)C#CC1=CC=CC=C1