About [3-[2-(4,6-diphenyl-3-pyridinyl)phenyl]-5-[2-(4-quinolin-2-ylphenyl)phenyl]phenyl] trifluoromethanesulfonate
[3-[2-(4,6-diphenyl-3-pyridinyl)phenyl]-5-[2-(4-quinolin-2-ylphenyl)phenyl]phenyl] trifluoromethanesulfonate (PubChem CID 154588917) has the molecular formula C51H33F3N2O3S
and a molecular weight of 810.90 g/mol. Its IUPAC name is [3-[2-(4,6-diphenyl-3-pyridinyl)phenyl]-5-[2-(4-quinolin-2-ylphenyl)phenyl]phenyl] trifluoromethanesulfonate.
Molecular Properties
| Compound Name | [3-[2-(4,6-diphenyl-3-pyridinyl)phenyl]-5-[2-(4-quinolin-2-ylphenyl)phenyl]phenyl] trifluoromethanesulfonate |
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| PubChem CID | 154588917 |
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| Molecular Formula | C51H33F3N2O3S |
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| Molecular Weight | 810.90 g/mol |
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| Exact Mass | 810.22 |
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| IUPAC Name | [3-[2-(4,6-diphenyl-3-pyridinyl)phenyl]-5-[2-(4-quinolin-2-ylphenyl)phenyl]phenyl] trifluoromethanesulfonate |
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| SMILES | O=S(=O)(Oc1cc(-c2ccccc2-c2ccc(-c3ccc4ccccc4n3)cc2)cc(-c2ccccc2-c2cnc(-c3ccccc3)cc2-c2ccccc2)c1)C(F)(F)F |
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| InChI | InChI=1S/C51H33F3N2O3S/c52-51(53,54)60(57,58)59-41-30-39(43-19-9-8-18-42(43)35-23-25-38(26-24-35)49-28-27-37-17-7-12-22-48(37)56-49)29-40(31-41)44-20-10-11-21-45(44)47-33-55-50(36-15-5-2-6-16-36)32-46(47)34-13-3-1-4-14-34/h1-33H |
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| InChIKey | NHNBLQRZNPLVCY-UHFFFAOYSA-N |
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| XLogP | 13.53 |
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| TPSA | 69.15 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 60 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 810.90 |
| LogP ≤ 5 | 13.53 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [3-[2-(4,6-diphenyl-3-pyridinyl)phenyl]-5-[2-(4-quinolin-2-ylphenyl)phenyl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [3-[2-(4,6-diphenyl-3-pyridinyl)phenyl]-5-[2-(4-quinolin-2-ylphenyl)phenyl]phenyl] trifluoromethanesulfonate (CID 154588917) is [3-[2-(4,6-diphenyl-3-pyridinyl)phenyl]-5-[2-(4-quinolin-2-ylphenyl)phenyl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [3-[2-(4,6-diphenyl-3-pyridinyl)phenyl]-5-[2-(4-quinolin-2-ylphenyl)phenyl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [3-[2-(4,6-diphenyl-3-pyridinyl)phenyl]-5-[2-(4-quinolin-2-ylphenyl)phenyl]phenyl] trifluoromethanesulfonate is O=S(=O)(Oc1cc(-c2ccccc2-c2ccc(-c3ccc4ccccc4n3)cc2)cc(-c2ccccc2-c2cnc(-c3ccccc3)cc2-c2ccccc2)c1)C(F)(F)F.
What is the InChIKey of [3-[2-(4,6-diphenyl-3-pyridinyl)phenyl]-5-[2-(4-quinolin-2-ylphenyl)phenyl]phenyl] trifluoromethanesulfonate?
The InChIKey is NHNBLQRZNPLVCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H33F3N2O3S/c52-51(53,54)60(57,58)59-41-30-39(43-19-9-8-18-42(43)35-23-25-38(26-24-35)49-28-27-37-17-7-12-22-48(37)56-49)29-40(31-41)44-20-10-11-21-45(44)47-33-55-50(36-15-5-2-6-16-36)32-46(47)34-13-3-1-4-14-34/h1-33H.
What are the key properties of [3-[2-(4,6-diphenyl-3-pyridinyl)phenyl]-5-[2-(4-quinolin-2-ylphenyl)phenyl]phenyl] trifluoromethanesulfonate?
[3-[2-(4,6-diphenyl-3-pyridinyl)phenyl]-5-[2-(4-quinolin-2-ylphenyl)phenyl]phenyl] trifluoromethanesulfonate has a molecular weight of 810.90 g/mol, XLogP of 13.53, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(4,6-diphenyl-3-pyridinyl)phenyl]-5-[2-(4-quinolin-2-ylphenyl)phenyl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 154588917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).