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
Chemical Information
Calculated using the Chemistry Development Kit 2.12
| Molecular Formula | C49H50N6O2 |
| Molecular Weight | 754.96 g/mol |
| Exact Mass | 754.3995 Da |
| InChI |
InChI=1S/C49H50N6O2/c1-7-36-30-34(27-32(5)44(36)52-48-46(50-42-15-11-13-25-54(42)48)38-17-21-40(22-18-38)56-9-3)29-35-28-33(6)45(37(8-2)31-35)53-49-47(51-43-16-12-14-26-55(43)49)39-19-23-41(24-20-39)57-10-4/h11-28,30-31,52-53H,7-10,29H2,1-6H3
|
| InChIKey |
WBYRDYJSCYDPJG-UHFFFAOYSA-N
|
| SMILES |
CCC1=CC(=CC(=C1NC2=C(C3=CC=C(C=C3)OCC)N=C4C=CC=CN42)C)CC5=CC(=C(C(=C5)CC)NC6=C(C7=CC=C(C=C7)OCC)N=C8C=CC=CN86)C
|
| Number of Atoms | 107 |
| Number of H-Bond Acceptors | 8 |
| Number of H-Bond Donors | 2 |
| Atoms in the Largest π-System | 23 |
| XLogP | 8.2 |
