About 2-[[5-(4-tert-butyl-2-pyridinyl)-2,6-difluoro-3-pyridinyl]oxy]-9-[4-(2-phenyl-2-adamantyl)-2-pyridinyl]carbazole
2-[[5-(4-tert-butyl-2-pyridinyl)-2,6-difluoro-3-pyridinyl]oxy]-9-[4-(2-phenyl-2-adamantyl)-2-pyridinyl]carbazole (PubChem CID 162696245) has the molecular formula C47H42F2N4O
and a molecular weight of 716.88 g/mol. Its IUPAC name is 2-[[5-(4-tert-butyl-2-pyridinyl)-2,6-difluoro-3-pyridinyl]oxy]-9-[4-(2-phenyl-2-adamantyl)-2-pyridinyl]carbazole.
Molecular Properties
| Compound Name | 2-[[5-(4-tert-butyl-2-pyridinyl)-2,6-difluoro-3-pyridinyl]oxy]-9-[4-(2-phenyl-2-adamantyl)-2-pyridinyl]carbazole |
|---|
| PubChem CID | 162696245 |
|---|
| Molecular Formula | C47H42F2N4O |
|---|
| Molecular Weight | 716.88 g/mol |
|---|
| Exact Mass | 716.33 |
|---|
| IUPAC Name | 2-[[5-(4-tert-butyl-2-pyridinyl)-2,6-difluoro-3-pyridinyl]oxy]-9-[4-(2-phenyl-2-adamantyl)-2-pyridinyl]carbazole |
|---|
| SMILES | CC(C)(C)c1ccnc(-c2cc(Oc3ccc4c5ccccc5n(-c5cc(C6(c7ccccc7)C7CC8CC(C7)CC6C8)ccn5)c4c3)c(F)nc2F)c1 |
|---|
| InChI | InChI=1S/C47H42F2N4O/c1-46(2,3)31-15-17-50-39(24-31)38-27-42(45(49)52-44(38)48)54-35-13-14-37-36-11-7-8-12-40(36)53(41(37)26-35)43-25-32(16-18-51-43)47(30-9-5-4-6-10-30)33-20-28-19-29(22-33)23-34(47)21-28/h4-18,24-29,33-34H,19-23H2,1-3H3 |
|---|
| InChIKey | YEIGZPLUMXQPFD-UHFFFAOYSA-N |
|---|
| XLogP | 11.75 |
|---|
| TPSA | 52.83 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 5 |
|---|
| Rotatable Bonds | 6 |
|---|
| Heavy Atoms | 54 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 716.88 |
| LogP ≤ 5 | 11.75 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'} |
|---|
Analyze 2-[[5-(4-tert-butyl-2-pyridinyl)-2,6-difluoro-3-pyridinyl]oxy]-9-[4-(2-phenyl-2-adamantyl)-2-pyridinyl]carbazole with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of 2-[[5-(4-tert-butyl-2-pyridinyl)-2,6-difluoro-3-pyridinyl]oxy]-9-[4-(2-phenyl-2-adamantyl)-2-pyridinyl]carbazole?
The IUPAC name of 2-[[5-(4-tert-butyl-2-pyridinyl)-2,6-difluoro-3-pyridinyl]oxy]-9-[4-(2-phenyl-2-adamantyl)-2-pyridinyl]carbazole (CID 162696245) is 2-[[5-(4-tert-butyl-2-pyridinyl)-2,6-difluoro-3-pyridinyl]oxy]-9-[4-(2-phenyl-2-adamantyl)-2-pyridinyl]carbazole.
What is the SMILES notation for 2-[[5-(4-tert-butyl-2-pyridinyl)-2,6-difluoro-3-pyridinyl]oxy]-9-[4-(2-phenyl-2-adamantyl)-2-pyridinyl]carbazole?
The canonical SMILES for 2-[[5-(4-tert-butyl-2-pyridinyl)-2,6-difluoro-3-pyridinyl]oxy]-9-[4-(2-phenyl-2-adamantyl)-2-pyridinyl]carbazole is CC(C)(C)c1ccnc(-c2cc(Oc3ccc4c5ccccc5n(-c5cc(C6(c7ccccc7)C7CC8CC(C7)CC6C8)ccn5)c4c3)c(F)nc2F)c1.
What is the InChIKey of 2-[[5-(4-tert-butyl-2-pyridinyl)-2,6-difluoro-3-pyridinyl]oxy]-9-[4-(2-phenyl-2-adamantyl)-2-pyridinyl]carbazole?
The InChIKey is YEIGZPLUMXQPFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H42F2N4O/c1-46(2,3)31-15-17-50-39(24-31)38-27-42(45(49)52-44(38)48)54-35-13-14-37-36-11-7-8-12-40(36)53(41(37)26-35)43-25-32(16-18-51-43)47(30-9-5-4-6-10-30)33-20-28-19-29(22-33)23-34(47)21-28/h4-18,24-29,33-34H,19-23H2,1-3H3.
What are the key properties of 2-[[5-(4-tert-butyl-2-pyridinyl)-2,6-difluoro-3-pyridinyl]oxy]-9-[4-(2-phenyl-2-adamantyl)-2-pyridinyl]carbazole?
2-[[5-(4-tert-butyl-2-pyridinyl)-2,6-difluoro-3-pyridinyl]oxy]-9-[4-(2-phenyl-2-adamantyl)-2-pyridinyl]carbazole has a molecular weight of 716.88 g/mol, XLogP of 11.75, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-tert-butyl-2-pyridinyl)-2,6-difluoro-3-pyridinyl]oxy]-9-[4-(2-phenyl-2-adamantyl)-2-pyridinyl]carbazole is sourced from PubChem (CID 162696245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).