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3-(2-naphthoyl)-1-(4-chlorophenyl)-7-phenyl-1H-[1,2,4]triazino[4,3-b][1,2,4,5]tetrazin-6(4H)-one

View entire compound with spectra: 1 FTIR, and 1 MS (GC)

3-(2-naphthoyl)-1-(4-chlorophenyl)-7-phenyl-1H-[1,2,4]triazino[4,3-b][1,2,4,5]tetrazin-6(4H)-one
SpectraBase Compound ID HWlBFmnhHpB
InChI InChI=1S/C27H17ClN6O2/c28-21-12-14-22(15-13-21)33-27-30-29-23(18-7-2-1-3-8-18)26(36)34(27)32-25(31-33)24(35)20-11-10-17-6-4-5-9-19(17)16-20/h1-16H,(H,31,32)
InChIKey YJCIAHMARCYVAT-UHFFFAOYSA-N
Mol Weight 492.93 g/mol
Molecular Formula C27H17ClN6O2
Exact Mass 492.110152 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID JpbDukIW7Me
Name 3-(2-Naphthoyl)-1-(4-chlorophenyl)-7-phenyl-1H-[1,2,4]triazino[4,3-B][1,2,4,5]tetrazin-6(4H)-one
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 492.110151509 u
Formula C27H17ClN6O2
InChI InChI=1S/C27H17ClN6O2/c28-21-12-14-22(15-13-21)33-27-30-29-23(18-7-2-1-3-8-18)26(36)34(27)32-25(31-33)24(35)20-11-10-17-6-4-5-9-19(17)16-20/h1-16H,(H,31,32)
InChIKey YJCIAHMARCYVAT-UHFFFAOYSA-N
Molecular Weight 492.926 g/mol
SMILES C1(=NN=C2N(N=C(C(=O)C3=CC=C4C(=C3)C=CC=C4)NN2C1=O)C=1C=CC(=CC1)Cl)C1=CC=CC=C1
Spectrum/Structure Validation Score (Vapor Phase IR) 0.920011