About 2-[4-[4-[4-(4-diphenylphosphorylphenyl)phenyl]phenyl]phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
2-[4-[4-[4-(4-diphenylphosphorylphenyl)phenyl]phenyl]phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine (PubChem CID 140901969) has the molecular formula C57H40N3OP
and a molecular weight of 813.94 g/mol. Its IUPAC name is 2-[4-[4-[4-(4-diphenylphosphorylphenyl)phenyl]phenyl]phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine.
Molecular Properties
| Compound Name | 2-[4-[4-[4-(4-diphenylphosphorylphenyl)phenyl]phenyl]phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine |
|---|
| PubChem CID | 140901969 |
|---|
| Molecular Formula | C57H40N3OP |
|---|
| Molecular Weight | 813.94 g/mol |
|---|
| Exact Mass | 813.29 |
|---|
| IUPAC Name | 2-[4-[4-[4-(4-diphenylphosphorylphenyl)phenyl]phenyl]phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine |
|---|
| SMILES | O=P(c1ccccc1)(c1ccccc1)c1ccc(-c2ccc(-c3ccc(-c4ccc(-c5nc(-c6ccccc6)nc(-c6ccc(-c7ccccc7)cc6)n5)cc4)cc3)cc2)cc1 |
|---|
| InChI | InChI=1S/C57H40N3OP/c61-62(52-17-9-3-10-18-52,53-19-11-4-12-20-53)54-39-37-48(38-40-54)46-27-25-44(26-28-46)43-21-23-45(24-22-43)47-31-35-51(36-32-47)57-59-55(49-15-7-2-8-16-49)58-56(60-57)50-33-29-42(30-34-50)41-13-5-1-6-14-41/h1-40H |
|---|
| InChIKey | JSPGLTMHSLJBAI-UHFFFAOYSA-N |
|---|
| XLogP | 13.18 |
|---|
| TPSA | 55.74 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 4 |
|---|
| Rotatable Bonds | 10 |
|---|
| Heavy Atoms | 62 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 813.94 |
| LogP ≤ 5 | 13.18 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'phosphor', 'substructure': 'N/A'} |
|---|
Analyze 2-[4-[4-[4-(4-diphenylphosphorylphenyl)phenyl]phenyl]phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine 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-[4-[4-[4-(4-diphenylphosphorylphenyl)phenyl]phenyl]phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine?
The IUPAC name of 2-[4-[4-[4-(4-diphenylphosphorylphenyl)phenyl]phenyl]phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine (CID 140901969) is 2-[4-[4-[4-(4-diphenylphosphorylphenyl)phenyl]phenyl]phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine.
What is the SMILES notation for 2-[4-[4-[4-(4-diphenylphosphorylphenyl)phenyl]phenyl]phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine?
The canonical SMILES for 2-[4-[4-[4-(4-diphenylphosphorylphenyl)phenyl]phenyl]phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine is O=P(c1ccccc1)(c1ccccc1)c1ccc(-c2ccc(-c3ccc(-c4ccc(-c5nc(-c6ccccc6)nc(-c6ccc(-c7ccccc7)cc6)n5)cc4)cc3)cc2)cc1.
What is the InChIKey of 2-[4-[4-[4-(4-diphenylphosphorylphenyl)phenyl]phenyl]phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine?
The InChIKey is JSPGLTMHSLJBAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H40N3OP/c61-62(52-17-9-3-10-18-52,53-19-11-4-12-20-53)54-39-37-48(38-40-54)46-27-25-44(26-28-46)43-21-23-45(24-22-43)47-31-35-51(36-32-47)57-59-55(49-15-7-2-8-16-49)58-56(60-57)50-33-29-42(30-34-50)41-13-5-1-6-14-41/h1-40H.
What are the key properties of 2-[4-[4-[4-(4-diphenylphosphorylphenyl)phenyl]phenyl]phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine?
2-[4-[4-[4-(4-diphenylphosphorylphenyl)phenyl]phenyl]phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine has a molecular weight of 813.94 g/mol, XLogP of 13.18, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[4-(4-diphenylphosphorylphenyl)phenyl]phenyl]phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine is sourced from PubChem (CID 140901969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).