1,2:9,10-bis{(9,10)Phenanthreno[2.2]paracyclophane}-1,9-diene

SpectraBase Compound ID	BaANJioL4xf
InChI	InChI=1S/C40H24/c1-5-13-33-29(9-1)30-10-2-6-14-34(30)38-26-21-23-28(24-22-26)40-36-16-8-4-12-32(36)31-11-3-7-15-35(31)39(40)27-19-17-25(18-20-27)37(33)38/h1-24H/b37-25-,38-26-,39-27-,40-28-
InChIKey	JELOHSKUUATTSF-CZQJZSHPSA-N Google Search
Mol Weight	504.6 g/mol
Molecular Formula	C40H24
Exact Mass	504.187801 g/mol

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SpectraBase Spectrum ID	CIhCJKwSJwi
Name	1,2:9,10-bis{(9,10)Phenanthreno[2.2]paracyclophane}-1,9-diene
Comments	Computed using SmartSpectra Model v1.42
Copyright	Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass	504.187800773 u
Formula	C40H24
InChI	InChI=1S/C40H24/c1-5-13-33-29(9-1)30-10-2-6-14-34(30)38-26-21-23-28(24-22-26)40-36-16-8-4-12-32(36)31-11-3-7-15-35(31)39(40)27-19-17-25(18-20-27)37(33)38/h1-24H/b37-25-,38-26-,39-27-,40-28-
InChIKey	JELOHSKUUATTSF-CZQJZSHPSA-N
Molecular Weight	504.632 g/mol
SMILES	C12=C(C3=CC=CC=C3C=3C1=CC=CC3)C=1C=CC(C=3C=4C(=CC=CC4)C=4C(C3C=3C=CC2=CC3)=CC=CC4)=CC1
Spectrum/Structure Validation Score (Vapor Phase IR)	0.866287