About [2-[2-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]ethynyl]dibenzofuran-3-yl] trifluoromethanesulfonate
[2-[2-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]ethynyl]dibenzofuran-3-yl] trifluoromethanesulfonate (PubChem CID 90337224) has the molecular formula C43H24F3N3O4S
and a molecular weight of 735.74 g/mol. Its IUPAC name is [2-[2-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]ethynyl]dibenzofuran-3-yl] trifluoromethanesulfonate.
Molecular Properties
| Compound Name | [2-[2-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]ethynyl]dibenzofuran-3-yl] trifluoromethanesulfonate |
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| PubChem CID | 90337224 |
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| Molecular Formula | C43H24F3N3O4S |
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| Molecular Weight | 735.74 g/mol |
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| Exact Mass | 735.14 |
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| IUPAC Name | [2-[2-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]ethynyl]dibenzofuran-3-yl] trifluoromethanesulfonate |
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| SMILES | O=S(=O)(Oc1cc2oc3ccccc3c2cc1C#Cc1ccc2c(c1)c1ccccc1n2-c1nc(-c2ccccc2)cc(-c2ccccc2)n1)C(F)(F)F |
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| InChI | InChI=1S/C43H24F3N3O4S/c44-43(45,46)54(50,51)53-40-26-41-34(32-16-8-10-18-39(32)52-41)24-30(40)21-19-27-20-22-38-33(23-27)31-15-7-9-17-37(31)49(38)42-47-35(28-11-3-1-4-12-28)25-36(48-42)29-13-5-2-6-14-29/h1-18,20,22-26H |
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| InChIKey | DBIHVLWUMPYGMB-UHFFFAOYSA-N |
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| XLogP | 10.44 |
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| TPSA | 87.22 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 54 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 735.74 |
| LogP ≤ 5 | 10.44 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [2-[2-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]ethynyl]dibenzofuran-3-yl] trifluoromethanesulfonate?
The IUPAC name of [2-[2-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]ethynyl]dibenzofuran-3-yl] trifluoromethanesulfonate (CID 90337224) is [2-[2-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]ethynyl]dibenzofuran-3-yl] trifluoromethanesulfonate.
What is the SMILES notation for [2-[2-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]ethynyl]dibenzofuran-3-yl] trifluoromethanesulfonate?
The canonical SMILES for [2-[2-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]ethynyl]dibenzofuran-3-yl] trifluoromethanesulfonate is O=S(=O)(Oc1cc2oc3ccccc3c2cc1C#Cc1ccc2c(c1)c1ccccc1n2-c1nc(-c2ccccc2)cc(-c2ccccc2)n1)C(F)(F)F.
What is the InChIKey of [2-[2-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]ethynyl]dibenzofuran-3-yl] trifluoromethanesulfonate?
The InChIKey is DBIHVLWUMPYGMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H24F3N3O4S/c44-43(45,46)54(50,51)53-40-26-41-34(32-16-8-10-18-39(32)52-41)24-30(40)21-19-27-20-22-38-33(23-27)31-15-7-9-17-37(31)49(38)42-47-35(28-11-3-1-4-12-28)25-36(48-42)29-13-5-2-6-14-29/h1-18,20,22-26H.
What are the key properties of [2-[2-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]ethynyl]dibenzofuran-3-yl] trifluoromethanesulfonate?
[2-[2-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]ethynyl]dibenzofuran-3-yl] trifluoromethanesulfonate has a molecular weight of 735.74 g/mol, XLogP of 10.44, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]ethynyl]dibenzofuran-3-yl] trifluoromethanesulfonate is sourced from PubChem (CID 90337224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).