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7-(1',2',3',4',5',6',7'-Heptaphenyl)-1,3,5-cycloheptatrienyl-isocyanate

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

7-(1',2',3',4',5',6',7'-Heptaphenyl)-1,3,5-cycloheptatrienyl-isocyanate
SpectraBase Compound ID KsM17t0b2Am
InChI InChI=1S/C50H35NO/c52-36-51-50(43-34-20-7-21-35-43)48(41-30-16-5-17-31-41)46(39-26-12-3-13-27-39)44(37-22-8-1-9-23-37)45(38-24-10-2-11-25-38)47(40-28-14-4-15-29-40)49(50)42-32-18-6-19-33-42/h1-35H
InChIKey BWSFWLJSJVGWFH-UHFFFAOYSA-N
Mol Weight 665.8 g/mol
Molecular Formula C50H35NO
Exact Mass 665.271865 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 9IrlvtfT6Ar
Name 7-(1',2',3',4',5',6',7'-Heptaphenyl)-1,3,5-cycloheptatrienyl-isocyanate
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 665.271864750 u
Formula C50H35NO
InChI InChI=1S/C50H35NO/c52-36-51-50(43-34-20-7-21-35-43)48(41-30-16-5-17-31-41)46(39-26-12-3-13-27-39)44(37-22-8-1-9-23-37)45(38-24-10-2-11-25-38)47(40-28-14-4-15-29-40)49(50)42-32-18-6-19-33-42/h1-35H
InChIKey BWSFWLJSJVGWFH-UHFFFAOYSA-N
SMILES C1(C(=C(C(C2=CC=CC=C2)=C(C(=C1C=1C=CC=CC1)C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1)(N=C=O)C1=CC=CC=C1
Spectrum/Structure Validation Score (Vapor Phase IR) 0.867808