2-pyridin-4-yl-5-[4-[[2,4,6-trimethyl-3,5-bis[[4-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)phenoxy]methyl]phenyl]methoxy]phenyl]-1,3,4-oxadiazole
C51H39N9O6 — CID 155810244
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC2-pyridin-4-yl-5-[4-[[2,4,6-trimethyl-3,5-bis[[4-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)phenoxy]methyl]phenyl]methoxy]phenyl]-1,3,4-oxadiazole
SMILESCc1c(COc2ccc(-c3nnc(-c4ccncc4)o3)cc2)c(C)c(COc2ccc(-c3nnc(-c4ccncc4)o3)cc2)c(C)c1COc1ccc(-c2nnc(-c3ccncc3)o2)cc1
InChIInChI=1S/C51H39N9O6/c1-31-43(28-61-40-10-4-34(5-11-40)46-55-58-49(64-46)37-16-22-52-23-17-37)32(2)45(30-63-42-14-8-36(9-15-42)48-57-60-51(66-48)39-20-26-54-27-21-39)33(3)44(31)29-62-41-12-6-35(7-13-41)47-56-59-50(65-47)38-18-24-53-25-19-38/h4-27H,28-30H2,1-3H3
InChIKeyPEFNNSRYOFVBKI-UHFFFAOYSA-N
MW873.93 g/mol
LogP10.68
Rot. Bonds15
About 2-pyridin-4-yl-5-[4-[[2,4,6-trimethyl-3,5-bis[[4-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)phenoxy]methyl]phenyl]methoxy]phenyl]-1,3,4-oxadiazole
2-pyridin-4-yl-5-[4-[[2,4,6-trimethyl-3,5-bis[[4-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)phenoxy]methyl]phenyl]methoxy]phenyl]-1,3,4-oxadiazole (PubChem CID 155810244) has the molecular formula C51H39N9O6 and a molecular weight of 873.93 g/mol. Its IUPAC name is 2-pyridin-4-yl-5-[4-[[2,4,6-trimethyl-3,5-bis[[4-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)phenoxy]methyl]phenyl]methoxy]phenyl]-1,3,4-oxadiazole.
Molecular Properties
| Compound Name | 2-pyridin-4-yl-5-[4-[[2,4,6-trimethyl-3,5-bis[[4-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)phenoxy]methyl]phenyl]methoxy]phenyl]-1,3,4-oxadiazole |
|---|---|
| PubChem CID | 155810244 |
| Molecular Formula | C51H39N9O6 |
| Molecular Weight | 873.93 g/mol |
| Exact Mass | 873.30 |
| IUPAC Name | 2-pyridin-4-yl-5-[4-[[2,4,6-trimethyl-3,5-bis[[4-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)phenoxy]methyl]phenyl]methoxy]phenyl]-1,3,4-oxadiazole |
| SMILES | Cc1c(COc2ccc(-c3nnc(-c4ccncc4)o3)cc2)c(C)c(COc2ccc(-c3nnc(-c4ccncc4)o3)cc2)c(C)c1COc1ccc(-c2nnc(-c3ccncc3)o2)cc1 |
| InChI | InChI=1S/C51H39N9O6/c1-31-43(28-61-40-10-4-34(5-11-40)46-55-58-49(64-46)37-16-22-52-23-17-37)32(2)45(30-63-42-14-8-36(9-15-42)48-57-60-51(66-48)39-20-26-54-27-21-39)33(3)44(31)29-62-41-12-6-35(7-13-41)47-56-59-50(65-47)38-18-24-53-25-19-38/h4-27H,28-30H2,1-3H3 |
| InChIKey | PEFNNSRYOFVBKI-UHFFFAOYSA-N |
| XLogP | 10.68 |
| TPSA | 183.12 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 15 |
| Rotatable Bonds | 15 |
| Heavy Atoms | 66 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 873.93 |
| LogP ≤ 5 | 10.68 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 15 |
Frequently Asked Questions
What is the IUPAC name of 2-pyridin-4-yl-5-[4-[[2,4,6-trimethyl-3,5-bis[[4-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)phenoxy]methyl]phenyl]methoxy]phenyl]-1,3,4-oxadiazole?
The IUPAC name of 2-pyridin-4-yl-5-[4-[[2,4,6-trimethyl-3,5-bis[[4-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)phenoxy]methyl]phenyl]methoxy]phenyl]-1,3,4-oxadiazole (CID 155810244) is 2-pyridin-4-yl-5-[4-[[2,4,6-trimethyl-3,5-bis[[4-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)phenoxy]methyl]phenyl]methoxy]phenyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-pyridin-4-yl-5-[4-[[2,4,6-trimethyl-3,5-bis[[4-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)phenoxy]methyl]phenyl]methoxy]phenyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-pyridin-4-yl-5-[4-[[2,4,6-trimethyl-3,5-bis[[4-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)phenoxy]methyl]phenyl]methoxy]phenyl]-1,3,4-oxadiazole is Cc1c(COc2ccc(-c3nnc(-c4ccncc4)o3)cc2)c(C)c(COc2ccc(-c3nnc(-c4ccncc4)o3)cc2)c(C)c1COc1ccc(-c2nnc(-c3ccncc3)o2)cc1.
What is the InChIKey of 2-pyridin-4-yl-5-[4-[[2,4,6-trimethyl-3,5-bis[[4-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)phenoxy]methyl]phenyl]methoxy]phenyl]-1,3,4-oxadiazole?
The InChIKey is PEFNNSRYOFVBKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H39N9O6/c1-31-43(28-61-40-10-4-34(5-11-40)46-55-58-49(64-46)37-16-22-52-23-17-37)32(2)45(30-63-42-14-8-36(9-15-42)48-57-60-51(66-48)39-20-26-54-27-21-39)33(3)44(31)29-62-41-12-6-35(7-13-41)47-56-59-50(65-47)38-18-24-53-25-19-38/h4-27H,28-30H2,1-3H3.
What are the key properties of 2-pyridin-4-yl-5-[4-[[2,4,6-trimethyl-3,5-bis[[4-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)phenoxy]methyl]phenyl]methoxy]phenyl]-1,3,4-oxadiazole?
2-pyridin-4-yl-5-[4-[[2,4,6-trimethyl-3,5-bis[[4-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)phenoxy]methyl]phenyl]methoxy]phenyl]-1,3,4-oxadiazole has a molecular weight of 873.93 g/mol, XLogP of 10.68, 15 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyridin-4-yl-5-[4-[[2,4,6-trimethyl-3,5-bis[[4-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)phenoxy]methyl]phenyl]methoxy]phenyl]-1,3,4-oxadiazole is sourced from PubChem (CID 155810244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.
Sources
- PubChem CID 155810244 — identifiers, structure, computed properties (public domain)
How this page is built: methodology · editorial policy & corrections.
For research and educational use only — not medical advice. This page is compiled automatically from public databases. It is not written or reviewed by a clinician. Do not start, stop or change any treatment based on it; consult a qualified healthcare professional. Spotted an error? See our corrections policy or email hello@molforge.ai.