Debug Info

object
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_id
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bgs1GbT8H8
spectrumID
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bgs1GbT8H8
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specType
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262144
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CNHS4X:30009:1
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analyticalTechnique
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13C NMR
analyticalTechniqueLongName
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13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
isFullSpectrum
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1,1,7-Triphenyl-4,5-bis(p-bromophenyl)hepta-1,4,6-triene
SpectraBase Compound ID EyP5lvG78Kq
InChI InChI=1S/C37H28Br2/c38-33-21-17-31(18-22-33)36(25-16-28-10-4-1-5-11-28)37(32-19-23-34(39)24-20-32)27-26-35(29-12-6-2-7-13-29)30-14-8-3-9-15-30/h1-26H,27H2/b25-16+,37-36+
InChIKey ROANYMSWRUJROI-WBQVALOTSA-N
Mol Weight 632.4 g/mol
Molecular Formula C37H28Br2
Exact Mass 630.055777 g/mol
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13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID bgs1GbT8H8
Name 1,1,7-Triphenyl-4,5-bis(p-bromophenyl)hepta-1,4,6-triene
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 630.055776902 u
Formula C37H28Br2
InChI InChI=1S/C37H28Br2/c38-33-21-17-31(18-22-33)36(25-16-28-10-4-1-5-11-28)37(32-19-23-34(39)24-20-32)27-26-35(29-12-6-2-7-13-29)30-14-8-3-9-15-30/h1-26H,27H2/b25-16+,37-36+
InChIKey ROANYMSWRUJROI-WBQVALOTSA-N
Molecular Weight 632.439 g/mol
SMILES C(\C(=C\(\C=C\C=1C=CC=CC1)C1=CC=C(C=C1)Br)C=1C=CC(=CC1)Br)C=C(C1=CC=CC=C1)C=1C=CC=CC1
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