About 2-phenyl-4-(8-phenyldibenzofuran-4-yl)-6-(8-phenyl-1-pyrimidin-4-yldibenzothiophen-4-yl)-1,3,5-triazine
2-phenyl-4-(8-phenyldibenzofuran-4-yl)-6-(8-phenyl-1-pyrimidin-4-yldibenzothiophen-4-yl)-1,3,5-triazine (PubChem CID 138519807) has the molecular formula C49H29N5OS
and a molecular weight of 735.87 g/mol. Its IUPAC name is 2-phenyl-4-(8-phenyldibenzofuran-4-yl)-6-(8-phenyl-1-pyrimidin-4-yldibenzothiophen-4-yl)-1,3,5-triazine.
Molecular Properties
| Compound Name | 2-phenyl-4-(8-phenyldibenzofuran-4-yl)-6-(8-phenyl-1-pyrimidin-4-yldibenzothiophen-4-yl)-1,3,5-triazine |
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| PubChem CID | 138519807 |
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| Molecular Formula | C49H29N5OS |
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| Molecular Weight | 735.87 g/mol |
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| Exact Mass | 735.21 |
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| IUPAC Name | 2-phenyl-4-(8-phenyldibenzofuran-4-yl)-6-(8-phenyl-1-pyrimidin-4-yldibenzothiophen-4-yl)-1,3,5-triazine |
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| SMILES | c1ccc(-c2ccc3oc4c(-c5nc(-c6ccccc6)nc(-c6ccc(-c7ccncn7)c7c6sc6ccc(-c8ccccc8)cc67)n5)cccc4c3c2)cc1 |
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| InChI | InChI=1S/C49H29N5OS/c1-4-11-30(12-5-1)33-19-23-42-39(27-33)35-17-10-18-37(45(35)55-42)48-52-47(32-15-8-3-9-16-32)53-49(54-48)38-22-21-36(41-25-26-50-29-51-41)44-40-28-34(31-13-6-2-7-14-31)20-24-43(40)56-46(38)44/h1-29H |
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| InChIKey | ZAMYCVSDDSFJIG-UHFFFAOYSA-N |
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| XLogP | 12.93 |
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| TPSA | 77.59 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 56 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 735.87 |
| LogP ≤ 5 | 12.93 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of 2-phenyl-4-(8-phenyldibenzofuran-4-yl)-6-(8-phenyl-1-pyrimidin-4-yldibenzothiophen-4-yl)-1,3,5-triazine?
The IUPAC name of 2-phenyl-4-(8-phenyldibenzofuran-4-yl)-6-(8-phenyl-1-pyrimidin-4-yldibenzothiophen-4-yl)-1,3,5-triazine (CID 138519807) is 2-phenyl-4-(8-phenyldibenzofuran-4-yl)-6-(8-phenyl-1-pyrimidin-4-yldibenzothiophen-4-yl)-1,3,5-triazine.
What is the SMILES notation for 2-phenyl-4-(8-phenyldibenzofuran-4-yl)-6-(8-phenyl-1-pyrimidin-4-yldibenzothiophen-4-yl)-1,3,5-triazine?
The canonical SMILES for 2-phenyl-4-(8-phenyldibenzofuran-4-yl)-6-(8-phenyl-1-pyrimidin-4-yldibenzothiophen-4-yl)-1,3,5-triazine is c1ccc(-c2ccc3oc4c(-c5nc(-c6ccccc6)nc(-c6ccc(-c7ccncn7)c7c6sc6ccc(-c8ccccc8)cc67)n5)cccc4c3c2)cc1.
What is the InChIKey of 2-phenyl-4-(8-phenyldibenzofuran-4-yl)-6-(8-phenyl-1-pyrimidin-4-yldibenzothiophen-4-yl)-1,3,5-triazine?
The InChIKey is ZAMYCVSDDSFJIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H29N5OS/c1-4-11-30(12-5-1)33-19-23-42-39(27-33)35-17-10-18-37(45(35)55-42)48-52-47(32-15-8-3-9-16-32)53-49(54-48)38-22-21-36(41-25-26-50-29-51-41)44-40-28-34(31-13-6-2-7-14-31)20-24-43(40)56-46(38)44/h1-29H.
What are the key properties of 2-phenyl-4-(8-phenyldibenzofuran-4-yl)-6-(8-phenyl-1-pyrimidin-4-yldibenzothiophen-4-yl)-1,3,5-triazine?
2-phenyl-4-(8-phenyldibenzofuran-4-yl)-6-(8-phenyl-1-pyrimidin-4-yldibenzothiophen-4-yl)-1,3,5-triazine has a molecular weight of 735.87 g/mol, XLogP of 12.93, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-4-(8-phenyldibenzofuran-4-yl)-6-(8-phenyl-1-pyrimidin-4-yldibenzothiophen-4-yl)-1,3,5-triazine is sourced from PubChem (CID 138519807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).