Tying a knot between crown ethers and porphyrins
Maksym Matviyishyn and Bartosz Szyszko
Beilstein J. Org. Chem. 2023, 19, 1630–1650.
https://doi.org/10.3762/bjoc.19.120
Chemical Information
Calculated using the Chemistry Development Kit 2.12
| Molecular Formula | C35H42N4O5 |
| Molecular Weight | 598.73 g/mol |
| Exact Mass | 598.3155 Da |
| InChI |
InChI=1S/C35H42N4O5/c1-3-35(4-2)33-15-13-27(38-33)25-36-29-9-5-7-11-31(29)43-23-21-41-19-17-40-18-20-42-22-24-44-32-12-8-6-10-30(32)37-26-28-14-16-34(35)39-28/h5-16,25-26,38-39H,3-4,17-24H2,1-2H3/b36-25+,37-26+
|
| InChIKey |
WGMBYGYIQPTQFY-YEXGBYCNSA-N
|
| SMILES |
CCC1(CC)C2=CC=C(/C=N/C3=C(C=CC=C3)OCCOCCOCCOCCOC4=C(C=CC=C4)/N=C/C5=CC=C1N5)N2
|
| Number of Atoms | 86 |
| Number of H-Bond Acceptors | 9 |
| Number of H-Bond Donors | 2 |
| Atoms in the Largest π-System | 14 |
| XLogP | 4.1 |
