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The Groebke–Blackburn–Bienaymé reaction in its maturity: innovation and improvements since its 21st birthday (2019–2023)

Cristina Martini, Muhammad Idham Darussalam Mardjan and Andrea Basso

Beilstein J. Org. Chem. 2024, 20, 1839–1879. https://doi.org/10.3762/bjoc.20.162

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Chemical structure C<sub>21</sub>H<sub>25</sub>N<sub>5</sub>

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Figure 3

Chemical Information

Calculated using the Chemistry Development Kit 2.12

Property Name	Property Value
Molecular Formula	C₂₁H₂₅N₅
Molecular Weight	347.46 g/mol
Exact Mass	347.2110 Da
InChI	InChI=1S/C21H25N5/c1-20(2,3)14-21(4,5)25-18-17(16-9-6-8-15(12-16)13-22)24-19-23-10-7-11-26(18)19/h6-12,25H,14H2,1-5H3
InChIKey	JBKOUZWYEHBGQU-UHFFFAOYSA-N
SMILES	CC(C)(C)CC(C)(C)NC1=C(C2=CC(=CC=C2)C#N)N=C3N=CC=CN13
Number of Atoms	51
Number of H-Bond Acceptors	5
Number of H-Bond Donors	1
Atoms in the Largest π-System	18
XLogP	4.3

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