About 2-[6-[2-(3-fluorophenyl)-3-pyridinyl]dibenzothiophen-3-yl]-4-phenyl-6-(6-phenyldibenzofuran-4-yl)-1,3,5-triazine
2-[6-[2-(3-fluorophenyl)-3-pyridinyl]dibenzothiophen-3-yl]-4-phenyl-6-(6-phenyldibenzofuran-4-yl)-1,3,5-triazine (PubChem CID 138519456) has the molecular formula C50H29FN4OS
and a molecular weight of 752.87 g/mol. Its IUPAC name is 2-[6-[2-(3-fluorophenyl)-3-pyridinyl]dibenzothiophen-3-yl]-4-phenyl-6-(6-phenyldibenzofuran-4-yl)-1,3,5-triazine.
Molecular Properties
| Compound Name | 2-[6-[2-(3-fluorophenyl)-3-pyridinyl]dibenzothiophen-3-yl]-4-phenyl-6-(6-phenyldibenzofuran-4-yl)-1,3,5-triazine |
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| PubChem CID | 138519456 |
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| Molecular Formula | C50H29FN4OS |
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| Molecular Weight | 752.87 g/mol |
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| Exact Mass | 752.20 |
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| IUPAC Name | 2-[6-[2-(3-fluorophenyl)-3-pyridinyl]dibenzothiophen-3-yl]-4-phenyl-6-(6-phenyldibenzofuran-4-yl)-1,3,5-triazine |
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| SMILES | Fc1cccc(-c2ncccc2-c2cccc3c2sc2cc(-c4nc(-c5ccccc5)nc(-c5cccc6c5oc5c(-c7ccccc7)cccc56)n4)ccc23)c1 |
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| InChI | InChI=1S/C50H29FN4OS/c51-34-17-7-16-32(28-34)44-37(24-11-27-52-44)41-22-10-21-40-36-26-25-33(29-43(36)57-47(40)41)49-53-48(31-14-5-2-6-15-31)54-50(55-49)42-23-9-20-39-38-19-8-18-35(45(38)56-46(39)42)30-12-3-1-4-13-30/h1-29H |
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| InChIKey | UOEKHVVAKPECBW-UHFFFAOYSA-N |
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| XLogP | 13.68 |
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| TPSA | 64.70 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 57 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 752.87 |
| LogP ≤ 5 | 13.68 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 2-[6-[2-(3-fluorophenyl)-3-pyridinyl]dibenzothiophen-3-yl]-4-phenyl-6-(6-phenyldibenzofuran-4-yl)-1,3,5-triazine?
The IUPAC name of 2-[6-[2-(3-fluorophenyl)-3-pyridinyl]dibenzothiophen-3-yl]-4-phenyl-6-(6-phenyldibenzofuran-4-yl)-1,3,5-triazine (CID 138519456) is 2-[6-[2-(3-fluorophenyl)-3-pyridinyl]dibenzothiophen-3-yl]-4-phenyl-6-(6-phenyldibenzofuran-4-yl)-1,3,5-triazine.
What is the SMILES notation for 2-[6-[2-(3-fluorophenyl)-3-pyridinyl]dibenzothiophen-3-yl]-4-phenyl-6-(6-phenyldibenzofuran-4-yl)-1,3,5-triazine?
The canonical SMILES for 2-[6-[2-(3-fluorophenyl)-3-pyridinyl]dibenzothiophen-3-yl]-4-phenyl-6-(6-phenyldibenzofuran-4-yl)-1,3,5-triazine is Fc1cccc(-c2ncccc2-c2cccc3c2sc2cc(-c4nc(-c5ccccc5)nc(-c5cccc6c5oc5c(-c7ccccc7)cccc56)n4)ccc23)c1.
What is the InChIKey of 2-[6-[2-(3-fluorophenyl)-3-pyridinyl]dibenzothiophen-3-yl]-4-phenyl-6-(6-phenyldibenzofuran-4-yl)-1,3,5-triazine?
The InChIKey is UOEKHVVAKPECBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H29FN4OS/c51-34-17-7-16-32(28-34)44-37(24-11-27-52-44)41-22-10-21-40-36-26-25-33(29-43(36)57-47(40)41)49-53-48(31-14-5-2-6-15-31)54-50(55-49)42-23-9-20-39-38-19-8-18-35(45(38)56-46(39)42)30-12-3-1-4-13-30/h1-29H.
What are the key properties of 2-[6-[2-(3-fluorophenyl)-3-pyridinyl]dibenzothiophen-3-yl]-4-phenyl-6-(6-phenyldibenzofuran-4-yl)-1,3,5-triazine?
2-[6-[2-(3-fluorophenyl)-3-pyridinyl]dibenzothiophen-3-yl]-4-phenyl-6-(6-phenyldibenzofuran-4-yl)-1,3,5-triazine has a molecular weight of 752.87 g/mol, XLogP of 13.68, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[2-(3-fluorophenyl)-3-pyridinyl]dibenzothiophen-3-yl]-4-phenyl-6-(6-phenyldibenzofuran-4-yl)-1,3,5-triazine is sourced from PubChem (CID 138519456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).