About 2-(3-fluoronaphthalen-1-yl)-4-(7-phenyldibenzofuran-4-yl)-6-(7-pyridin-3-yldibenzothiophen-4-yl)-1,3,5-triazine
2-(3-fluoronaphthalen-1-yl)-4-(7-phenyldibenzofuran-4-yl)-6-(7-pyridin-3-yldibenzothiophen-4-yl)-1,3,5-triazine (PubChem CID 155096713) has the molecular formula C48H27FN4OS
and a molecular weight of 726.84 g/mol. Its IUPAC name is 2-(3-fluoronaphthalen-1-yl)-4-(7-phenyldibenzofuran-4-yl)-6-(7-pyridin-3-yldibenzothiophen-4-yl)-1,3,5-triazine.
Molecular Properties
| Compound Name | 2-(3-fluoronaphthalen-1-yl)-4-(7-phenyldibenzofuran-4-yl)-6-(7-pyridin-3-yldibenzothiophen-4-yl)-1,3,5-triazine |
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| PubChem CID | 155096713 |
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| Molecular Formula | C48H27FN4OS |
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| Molecular Weight | 726.84 g/mol |
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| Exact Mass | 726.19 |
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| IUPAC Name | 2-(3-fluoronaphthalen-1-yl)-4-(7-phenyldibenzofuran-4-yl)-6-(7-pyridin-3-yldibenzothiophen-4-yl)-1,3,5-triazine |
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| SMILES | Fc1cc(-c2nc(-c3cccc4c3oc3cc(-c5ccccc5)ccc34)nc(-c3cccc4c3sc3cc(-c5cccnc5)ccc34)n2)c2ccccc2c1 |
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| InChI | InChI=1S/C48H27FN4OS/c49-33-23-31-11-4-5-13-34(31)41(26-33)48-52-46(39-16-6-14-37-35-20-18-29(24-42(35)54-44(37)39)28-9-2-1-3-10-28)51-47(53-48)40-17-7-15-38-36-21-19-30(25-43(36)55-45(38)40)32-12-8-22-50-27-32/h1-27H |
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| InChIKey | FQBLEHYVHURCRQ-UHFFFAOYSA-N |
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| XLogP | 13.16 |
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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 | 5 |
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| Heavy Atoms | 55 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 726.84 |
| LogP ≤ 5 | 13.16 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 2-(3-fluoronaphthalen-1-yl)-4-(7-phenyldibenzofuran-4-yl)-6-(7-pyridin-3-yldibenzothiophen-4-yl)-1,3,5-triazine?
The IUPAC name of 2-(3-fluoronaphthalen-1-yl)-4-(7-phenyldibenzofuran-4-yl)-6-(7-pyridin-3-yldibenzothiophen-4-yl)-1,3,5-triazine (CID 155096713) is 2-(3-fluoronaphthalen-1-yl)-4-(7-phenyldibenzofuran-4-yl)-6-(7-pyridin-3-yldibenzothiophen-4-yl)-1,3,5-triazine.
What is the SMILES notation for 2-(3-fluoronaphthalen-1-yl)-4-(7-phenyldibenzofuran-4-yl)-6-(7-pyridin-3-yldibenzothiophen-4-yl)-1,3,5-triazine?
The canonical SMILES for 2-(3-fluoronaphthalen-1-yl)-4-(7-phenyldibenzofuran-4-yl)-6-(7-pyridin-3-yldibenzothiophen-4-yl)-1,3,5-triazine is Fc1cc(-c2nc(-c3cccc4c3oc3cc(-c5ccccc5)ccc34)nc(-c3cccc4c3sc3cc(-c5cccnc5)ccc34)n2)c2ccccc2c1.
What is the InChIKey of 2-(3-fluoronaphthalen-1-yl)-4-(7-phenyldibenzofuran-4-yl)-6-(7-pyridin-3-yldibenzothiophen-4-yl)-1,3,5-triazine?
The InChIKey is FQBLEHYVHURCRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H27FN4OS/c49-33-23-31-11-4-5-13-34(31)41(26-33)48-52-46(39-16-6-14-37-35-20-18-29(24-42(35)54-44(37)39)28-9-2-1-3-10-28)51-47(53-48)40-17-7-15-38-36-21-19-30(25-43(36)55-45(38)40)32-12-8-22-50-27-32/h1-27H.
What are the key properties of 2-(3-fluoronaphthalen-1-yl)-4-(7-phenyldibenzofuran-4-yl)-6-(7-pyridin-3-yldibenzothiophen-4-yl)-1,3,5-triazine?
2-(3-fluoronaphthalen-1-yl)-4-(7-phenyldibenzofuran-4-yl)-6-(7-pyridin-3-yldibenzothiophen-4-yl)-1,3,5-triazine has a molecular weight of 726.84 g/mol, XLogP of 13.16, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoronaphthalen-1-yl)-4-(7-phenyldibenzofuran-4-yl)-6-(7-pyridin-3-yldibenzothiophen-4-yl)-1,3,5-triazine is sourced from PubChem (CID 155096713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).