Phenanthro[9,10-b]triphenylene, 9,18-diphenyl-, (.+-.)-

SpectraBase Compound ID	5fVaab0NRif
InChI	InChI=1S/C42H26/c1-3-15-27(16-4-1)37-39-33-23-11-7-19-29(33)31-21-9-13-25-35(31)41(39)38(28-17-5-2-6-18-28)42-36-26-14-10-22-32(36)30-20-8-12-24-34(30)40(37)42/h1-26H
InChIKey	LGSIHMILCIXKAV-UHFFFAOYSA-N Google Search
Mol Weight	530.7 g/mol
Molecular Formula	C42H26
Exact Mass	530.203451 g/mol

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SpectraBase Spectrum ID	F73sL7RYsh6
Name	Phenanthro[9,10-B]triphenylene, 9,18-diphenyl-, (.+-.)-
Comments	Computed using SmartSpectra Model v1.42
Copyright	Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass	530.203450837 u
Formula	C42H26
InChI	InChI=1S/C42H26/c1-3-15-27(16-4-1)37-39-33-23-11-7-19-29(33)31-21-9-13-25-35(31)41(39)38(28-17-5-2-6-18-28)42-36-26-14-10-22-32(36)30-20-8-12-24-34(30)40(37)42/h1-26H
InChIKey	LGSIHMILCIXKAV-UHFFFAOYSA-N
Molecular Weight	530.670 g/mol
SMILES	C1=2C(C(C3=CC=CC=C3)=C3C(=C1C=1C=CC=CC1)C=1C(C4=CC=CC=C34)=CC=CC1)=C1C=CC=CC1=C1C2C=CC=C1
Spectrum/Structure Validation Score (Vapor Phase IR)	0.806984