Bis{2-[hydroxy(diphenyl)methyl]-3,4-dihydro-2H-pyrrol-5-yl}acetonitrile

SpectraBase Compound ID	vrmsy1UbZK
InChI	InChI=1S/C36H33N3O2/c37-25-30(31-21-23-33(38-31)35(40,26-13-5-1-6-14-26)27-15-7-2-8-16-27)32-22-24-34(39-32)36(41,28-17-9-3-10-18-28)29-19-11-4-12-20-29/h1-20,30,33-34,40-41H,21-24H2
InChIKey	YLPITKHDGQEUQI-UHFFFAOYSA-N Google Search
Mol Weight	539.7 g/mol
Molecular Formula	C36H33N3O2
Exact Mass	539.257277 g/mol

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SpectraBase Spectrum ID	uvzQw8Hec2
Name	bis{2-[Hydroxy(diphenyl)methyl]-3,4-dihydro-2H-pyrrol-5-yl}acetonitrile
Comments	Computed using SmartSpectra Model v1.42
Copyright	Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass	539.257277313 u
Formula	C36H33N3O2
InChI	InChI=1S/C36H33N3O2/c37-25-30(31-21-23-33(38-31)35(40,26-13-5-1-6-14-26)27-15-7-2-8-16-27)32-22-24-34(39-32)36(41,28-17-9-3-10-18-28)29-19-11-4-12-20-29/h1-20,30,33-34,40-41H,21-24H2
InChIKey	YLPITKHDGQEUQI-UHFFFAOYSA-N
Molecular Weight	539.679 g/mol
SMILES	C(C#N)(C1=NC(CC1)C(C1=CC=CC=C1)(C1=CC=CC=C1)O)C1=NC(CC1)C(C1=CC=CC=C1)(C1=CC=CC=C1)O
Spectrum/Structure Validation Score (Vapor Phase IR)	0.937101