Ionic multiresonant thermally activated delayed fluorescence emitters for light emitting electrochemical cells

Merve Karaman, Abhishek Kumar Gupta, Subeesh Madayanad Suresh, Tomas Matulaitis, Lorenzo Mardegan, Daniel Tordera, Henk J. Bolink, Sen Wu, Stuart Warriner, Ifor D. Samuel and Eli Zysman-Colman

Beilstein J. Org. Chem. 2022, 18, 1311–1321. https://doi.org/10.3762/bjoc.18.136

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Chemical structure C<sub>33</sub>H<sub>22</sub>N<sub>2</sub>O<sub>3</sub>

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Extracted from

Scheme 1

Chemical Information

Calculated using the Chemistry Development Kit 2.12

Property Name	Property Value
Molecular Formula	C₃₃H₂₂N₂O₃
Molecular Weight	494.54 g/mol
Exact Mass	494.1631 Da
InChI	InChI=1S/C33H22N2O3/c1-38-24-17-14-22(15-18-24)34(21-8-3-2-4-9-21)23-16-19-30-28(20-23)33(37)27-12-7-11-26-31(27)35(30)29-13-6-5-10-25(29)32(26)36/h2-20H,1H3
InChIKey	BJTCZDAHOHKHJV-UHFFFAOYSA-N
SMILES	COC1=CC=C(C=C1)N(C2=CC=CC=C2)C3=CC=C4C(=C3)C(=O)C5=C6C(=CC=C5)C(=O)C7=C(C=CC=C7)N46
Number of Atoms	60
Number of H-Bond Acceptors	5
Number of H-Bond Donors	0
Atoms in the Largest π-System	37
XLogP	4.4

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Operator	Resulting query
aromatic	the word “aromatic”
aromatic aldehyde	the word “aromatic” OR “aldehyde”
+aromatic +aldehyde	both words “aromatic” AND “aldehyde”
+aromatic -aldehyde	the word “aromatic” but NOT “aldehyde”
“aromatic aldehyde”	the exact phrase “aromatic aldehyde”
benz*	words which begin with “benz”, such as “benzene” or “benzyl”
benz*yl	words that begin with “benz” and end with “yl”, such as “benzyl” or “benzoyl”
benzyl~	words that are close to the word “benzyl”, such as “benzoyl” (i.e., fuzzy search)