About 2-phenanthren-9-yl-4-[9-(6-phenyl-2-pyridinyl)dibenzofuran-4-yl]-6-[7-(2-phenyl-3-pyridinyl)dibenzothiophen-4-yl]-1,3,5-triazine
2-phenanthren-9-yl-4-[9-(6-phenyl-2-pyridinyl)dibenzofuran-4-yl]-6-[7-(2-phenyl-3-pyridinyl)dibenzothiophen-4-yl]-1,3,5-triazine (PubChem CID 147357997) has the molecular formula C63H37N5OS
and a molecular weight of 912.09 g/mol. Its IUPAC name is 2-phenanthren-9-yl-4-[9-(6-phenyl-2-pyridinyl)dibenzofuran-4-yl]-6-[7-(2-phenyl-3-pyridinyl)dibenzothiophen-4-yl]-1,3,5-triazine.
Molecular Properties
| Compound Name | 2-phenanthren-9-yl-4-[9-(6-phenyl-2-pyridinyl)dibenzofuran-4-yl]-6-[7-(2-phenyl-3-pyridinyl)dibenzothiophen-4-yl]-1,3,5-triazine |
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| PubChem CID | 147357997 |
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| Molecular Formula | C63H37N5OS |
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| Molecular Weight | 912.09 g/mol |
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| Exact Mass | 911.27 |
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| IUPAC Name | 2-phenanthren-9-yl-4-[9-(6-phenyl-2-pyridinyl)dibenzofuran-4-yl]-6-[7-(2-phenyl-3-pyridinyl)dibenzothiophen-4-yl]-1,3,5-triazine |
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| SMILES | c1ccc(-c2cccc(-c3cccc4oc5c(-c6nc(-c7cc8ccccc8c8ccccc78)nc(-c7cccc8c7sc7cc(-c9cccnc9-c9ccccc9)ccc78)n6)cccc5c34)n2)cc1 |
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| InChI | InChI=1S/C63H37N5OS/c1-3-16-38(17-4-1)53-30-14-31-54(65-53)48-25-13-32-55-57(48)49-26-12-27-50(59(49)69-55)61-66-62(68-63(67-61)52-36-40-20-7-8-21-42(40)44-22-9-10-23-45(44)52)51-28-11-24-47-46-34-33-41(37-56(46)70-60(47)51)43-29-15-35-64-58(43)39-18-5-2-6-19-39/h1-37H |
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| InChIKey | DGROEIORTDBHLM-UHFFFAOYSA-N |
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| XLogP | 16.90 |
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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 | 7 |
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| Heavy Atoms | 70 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 912.09 |
| LogP ≤ 5 | 16.90 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'} |
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Analyze 2-phenanthren-9-yl-4-[9-(6-phenyl-2-pyridinyl)dibenzofuran-4-yl]-6-[7-(2-phenyl-3-pyridinyl)dibenzothiophen-4-yl]-1,3,5-triazine with MolForge
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Frequently Asked Questions
What is the IUPAC name of 2-phenanthren-9-yl-4-[9-(6-phenyl-2-pyridinyl)dibenzofuran-4-yl]-6-[7-(2-phenyl-3-pyridinyl)dibenzothiophen-4-yl]-1,3,5-triazine?
The IUPAC name of 2-phenanthren-9-yl-4-[9-(6-phenyl-2-pyridinyl)dibenzofuran-4-yl]-6-[7-(2-phenyl-3-pyridinyl)dibenzothiophen-4-yl]-1,3,5-triazine (CID 147357997) is 2-phenanthren-9-yl-4-[9-(6-phenyl-2-pyridinyl)dibenzofuran-4-yl]-6-[7-(2-phenyl-3-pyridinyl)dibenzothiophen-4-yl]-1,3,5-triazine.
What is the SMILES notation for 2-phenanthren-9-yl-4-[9-(6-phenyl-2-pyridinyl)dibenzofuran-4-yl]-6-[7-(2-phenyl-3-pyridinyl)dibenzothiophen-4-yl]-1,3,5-triazine?
The canonical SMILES for 2-phenanthren-9-yl-4-[9-(6-phenyl-2-pyridinyl)dibenzofuran-4-yl]-6-[7-(2-phenyl-3-pyridinyl)dibenzothiophen-4-yl]-1,3,5-triazine is c1ccc(-c2cccc(-c3cccc4oc5c(-c6nc(-c7cc8ccccc8c8ccccc78)nc(-c7cccc8c7sc7cc(-c9cccnc9-c9ccccc9)ccc78)n6)cccc5c34)n2)cc1.
What is the InChIKey of 2-phenanthren-9-yl-4-[9-(6-phenyl-2-pyridinyl)dibenzofuran-4-yl]-6-[7-(2-phenyl-3-pyridinyl)dibenzothiophen-4-yl]-1,3,5-triazine?
The InChIKey is DGROEIORTDBHLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H37N5OS/c1-3-16-38(17-4-1)53-30-14-31-54(65-53)48-25-13-32-55-57(48)49-26-12-27-50(59(49)69-55)61-66-62(68-63(67-61)52-36-40-20-7-8-21-42(40)44-22-9-10-23-45(44)52)51-28-11-24-47-46-34-33-41(37-56(46)70-60(47)51)43-29-15-35-64-58(43)39-18-5-2-6-19-39/h1-37H.
What are the key properties of 2-phenanthren-9-yl-4-[9-(6-phenyl-2-pyridinyl)dibenzofuran-4-yl]-6-[7-(2-phenyl-3-pyridinyl)dibenzothiophen-4-yl]-1,3,5-triazine?
2-phenanthren-9-yl-4-[9-(6-phenyl-2-pyridinyl)dibenzofuran-4-yl]-6-[7-(2-phenyl-3-pyridinyl)dibenzothiophen-4-yl]-1,3,5-triazine has a molecular weight of 912.09 g/mol, XLogP of 16.90, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenanthren-9-yl-4-[9-(6-phenyl-2-pyridinyl)dibenzofuran-4-yl]-6-[7-(2-phenyl-3-pyridinyl)dibenzothiophen-4-yl]-1,3,5-triazine is sourced from PubChem (CID 147357997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).