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 | C41H31N5O3 |
| Molecular Weight | 641.72 g/mol |
| Exact Mass | 641.2427 Da |
| InChI |
InChI=1S/C41H31N5O3/c42-25-30-10-19-37(43-26-30)32-11-8-29(9-12-32)27-49-23-21-28-6-13-33(14-7-28)39-40(44-36-17-15-34(16-18-36)41(47)48)46-22-20-35(24-38(46)45-39)31-4-2-1-3-5-31/h1-20,22,24,26,44H,21,23,27H2,(H,47,48)
|
| InChIKey |
YGUMZIVVKCXWRC-UHFFFAOYSA-N
|
| SMILES |
C1=CC=C(C=C1)C2=CC3=NC(=C(NC4=CC=C(C=C4)C(=O)O)N3C=C2)C5=CC=C(C=C5)CCOCC6=CC=C(C=C6)C7=CC=C(C#N)C=N7
|
| Number of Atoms | 80 |
| Number of H-Bond Acceptors | 8 |
| Number of H-Bond Donors | 2 |
| Atoms in the Largest π-System | 31 |
| XLogP | 4.3 |
