About 2-[8-(5-phenoxy-4-phenylpyrimidin-2-yl)dibenzothiophen-3-yl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
2-[8-(5-phenoxy-4-phenylpyrimidin-2-yl)dibenzothiophen-3-yl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine (PubChem CID 155050153) has the molecular formula C49H31N5OS
and a molecular weight of 737.89 g/mol. Its IUPAC name is 2-[8-(5-phenoxy-4-phenylpyrimidin-2-yl)dibenzothiophen-3-yl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine.
Molecular Properties
| Compound Name | 2-[8-(5-phenoxy-4-phenylpyrimidin-2-yl)dibenzothiophen-3-yl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine |
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| PubChem CID | 155050153 |
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| Molecular Formula | C49H31N5OS |
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| Molecular Weight | 737.89 g/mol |
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| Exact Mass | 737.22 |
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| IUPAC Name | 2-[8-(5-phenoxy-4-phenylpyrimidin-2-yl)dibenzothiophen-3-yl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine |
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| SMILES | c1ccc(Oc2cnc(-c3ccc4sc5cc(-c6nc(-c7ccccc7)nc(-c7ccc(-c8ccccc8)cc7)n6)ccc5c4c3)nc2-c2ccccc2)cc1 |
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| InChI | InChI=1S/C49H31N5OS/c1-5-13-32(14-6-1)33-21-23-36(24-22-33)48-52-47(35-17-9-3-10-18-35)53-49(54-48)38-25-27-40-41-29-37(26-28-43(41)56-44(40)30-38)46-50-31-42(55-39-19-11-4-12-20-39)45(51-46)34-15-7-2-8-16-34/h1-31H |
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| InChIKey | WFHLUVYIWFYXHP-UHFFFAOYSA-N |
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| XLogP | 12.82 |
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| TPSA | 73.68 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 56 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 737.89 |
| LogP ≤ 5 | 12.82 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of 2-[8-(5-phenoxy-4-phenylpyrimidin-2-yl)dibenzothiophen-3-yl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine?
The IUPAC name of 2-[8-(5-phenoxy-4-phenylpyrimidin-2-yl)dibenzothiophen-3-yl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine (CID 155050153) is 2-[8-(5-phenoxy-4-phenylpyrimidin-2-yl)dibenzothiophen-3-yl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine.
What is the SMILES notation for 2-[8-(5-phenoxy-4-phenylpyrimidin-2-yl)dibenzothiophen-3-yl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine?
The canonical SMILES for 2-[8-(5-phenoxy-4-phenylpyrimidin-2-yl)dibenzothiophen-3-yl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine is c1ccc(Oc2cnc(-c3ccc4sc5cc(-c6nc(-c7ccccc7)nc(-c7ccc(-c8ccccc8)cc7)n6)ccc5c4c3)nc2-c2ccccc2)cc1.
What is the InChIKey of 2-[8-(5-phenoxy-4-phenylpyrimidin-2-yl)dibenzothiophen-3-yl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine?
The InChIKey is WFHLUVYIWFYXHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H31N5OS/c1-5-13-32(14-6-1)33-21-23-36(24-22-33)48-52-47(35-17-9-3-10-18-35)53-49(54-48)38-25-27-40-41-29-37(26-28-43(41)56-44(40)30-38)46-50-31-42(55-39-19-11-4-12-20-39)45(51-46)34-15-7-2-8-16-34/h1-31H.
What are the key properties of 2-[8-(5-phenoxy-4-phenylpyrimidin-2-yl)dibenzothiophen-3-yl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine?
2-[8-(5-phenoxy-4-phenylpyrimidin-2-yl)dibenzothiophen-3-yl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine has a molecular weight of 737.89 g/mol, XLogP of 12.82, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-(5-phenoxy-4-phenylpyrimidin-2-yl)dibenzothiophen-3-yl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine is sourced from PubChem (CID 155050153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).