About [4-[2-[4-(4-tert-butylphenyl)phenyl]-6-[4-(4-methylphenyl)phenyl]-4-pyridinyl]phenyl] trifluoromethanesulfonate
[4-[2-[4-(4-tert-butylphenyl)phenyl]-6-[4-(4-methylphenyl)phenyl]-4-pyridinyl]phenyl] trifluoromethanesulfonate (PubChem CID 58151668) has the molecular formula C41H34F3NO3S
and a molecular weight of 677.79 g/mol. Its IUPAC name is [4-[2-[4-(4-tert-butylphenyl)phenyl]-6-[4-(4-methylphenyl)phenyl]-4-pyridinyl]phenyl] trifluoromethanesulfonate.
Molecular Properties
| Compound Name | [4-[2-[4-(4-tert-butylphenyl)phenyl]-6-[4-(4-methylphenyl)phenyl]-4-pyridinyl]phenyl] trifluoromethanesulfonate |
|---|
| PubChem CID | 58151668 |
|---|
| Molecular Formula | C41H34F3NO3S |
|---|
| Molecular Weight | 677.79 g/mol |
|---|
| Exact Mass | 677.22 |
|---|
| IUPAC Name | [4-[2-[4-(4-tert-butylphenyl)phenyl]-6-[4-(4-methylphenyl)phenyl]-4-pyridinyl]phenyl] trifluoromethanesulfonate |
|---|
| SMILES | Cc1ccc(-c2ccc(-c3cc(-c4ccc(OS(=O)(=O)C(F)(F)F)cc4)cc(-c4ccc(-c5ccc(C(C)(C)C)cc5)cc4)n3)cc2)cc1 |
|---|
| InChI | InChI=1S/C41H34F3NO3S/c1-27-5-7-28(8-6-27)29-9-13-33(14-10-29)38-25-35(32-19-23-37(24-20-32)48-49(46,47)41(42,43)44)26-39(45-38)34-15-11-30(12-16-34)31-17-21-36(22-18-31)40(2,3)4/h5-26H,1-4H3 |
|---|
| InChIKey | VQJNNZVOXUFWQM-UHFFFAOYSA-N |
|---|
| XLogP | 11.25 |
|---|
| TPSA | 56.26 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 4 |
|---|
| Rotatable Bonds | 7 |
|---|
| Heavy Atoms | 49 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 677.79 |
| LogP ≤ 5 | 11.25 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'} |
|---|
Analyze [4-[2-[4-(4-tert-butylphenyl)phenyl]-6-[4-(4-methylphenyl)phenyl]-4-pyridinyl]phenyl] trifluoromethanesulfonate 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 [4-[2-[4-(4-tert-butylphenyl)phenyl]-6-[4-(4-methylphenyl)phenyl]-4-pyridinyl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [4-[2-[4-(4-tert-butylphenyl)phenyl]-6-[4-(4-methylphenyl)phenyl]-4-pyridinyl]phenyl] trifluoromethanesulfonate (CID 58151668) is [4-[2-[4-(4-tert-butylphenyl)phenyl]-6-[4-(4-methylphenyl)phenyl]-4-pyridinyl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-[2-[4-(4-tert-butylphenyl)phenyl]-6-[4-(4-methylphenyl)phenyl]-4-pyridinyl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [4-[2-[4-(4-tert-butylphenyl)phenyl]-6-[4-(4-methylphenyl)phenyl]-4-pyridinyl]phenyl] trifluoromethanesulfonate is Cc1ccc(-c2ccc(-c3cc(-c4ccc(OS(=O)(=O)C(F)(F)F)cc4)cc(-c4ccc(-c5ccc(C(C)(C)C)cc5)cc4)n3)cc2)cc1.
What is the InChIKey of [4-[2-[4-(4-tert-butylphenyl)phenyl]-6-[4-(4-methylphenyl)phenyl]-4-pyridinyl]phenyl] trifluoromethanesulfonate?
The InChIKey is VQJNNZVOXUFWQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H34F3NO3S/c1-27-5-7-28(8-6-27)29-9-13-33(14-10-29)38-25-35(32-19-23-37(24-20-32)48-49(46,47)41(42,43)44)26-39(45-38)34-15-11-30(12-16-34)31-17-21-36(22-18-31)40(2,3)4/h5-26H,1-4H3.
What are the key properties of [4-[2-[4-(4-tert-butylphenyl)phenyl]-6-[4-(4-methylphenyl)phenyl]-4-pyridinyl]phenyl] trifluoromethanesulfonate?
[4-[2-[4-(4-tert-butylphenyl)phenyl]-6-[4-(4-methylphenyl)phenyl]-4-pyridinyl]phenyl] trifluoromethanesulfonate has a molecular weight of 677.79 g/mol, XLogP of 11.25, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[4-(4-tert-butylphenyl)phenyl]-6-[4-(4-methylphenyl)phenyl]-4-pyridinyl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 58151668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).