About 1-methyl-6-phenyl-2-(2-phenylphenyl)-4-[8-[4-(4-phenylphenyl)phenyl]dibenzothiophen-1-yl]-2H-1,3,5-triazine
1-methyl-6-phenyl-2-(2-phenylphenyl)-4-[8-[4-(4-phenylphenyl)phenyl]dibenzothiophen-1-yl]-2H-1,3,5-triazine (PubChem CID 134198920) has the molecular formula C52H37N3S
and a molecular weight of 735.96 g/mol. Its IUPAC name is 1-methyl-6-phenyl-2-(2-phenylphenyl)-4-[8-[4-(4-phenylphenyl)phenyl]dibenzothiophen-1-yl]-2H-1,3,5-triazine.
Molecular Properties
| Compound Name | 1-methyl-6-phenyl-2-(2-phenylphenyl)-4-[8-[4-(4-phenylphenyl)phenyl]dibenzothiophen-1-yl]-2H-1,3,5-triazine |
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| PubChem CID | 134198920 |
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| Molecular Formula | C52H37N3S |
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| Molecular Weight | 735.96 g/mol |
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| Exact Mass | 735.27 |
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| IUPAC Name | 1-methyl-6-phenyl-2-(2-phenylphenyl)-4-[8-[4-(4-phenylphenyl)phenyl]dibenzothiophen-1-yl]-2H-1,3,5-triazine |
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| SMILES | CN1C(c2ccccc2)=NC(c2cccc3sc4ccc(-c5ccc(-c6ccc(-c7ccccc7)cc6)cc5)cc4c23)=NC1c1ccccc1-c1ccccc1 |
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| InChI | InChI=1S/C52H37N3S/c1-55-51(41-18-9-4-10-19-41)53-50(54-52(55)44-21-12-11-20-43(44)40-16-7-3-8-17-40)45-22-13-23-48-49(45)46-34-42(32-33-47(46)56-48)39-30-28-38(29-31-39)37-26-24-36(25-27-37)35-14-5-2-6-15-35/h2-34,52H,1H3 |
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| InChIKey | DQFFHQWICJXUHS-UHFFFAOYSA-N |
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| XLogP | 13.56 |
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| TPSA | 27.96 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 7 |
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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 | 735.96 |
| LogP ≤ 5 | 13.56 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
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Frequently Asked Questions
What is the IUPAC name of 1-methyl-6-phenyl-2-(2-phenylphenyl)-4-[8-[4-(4-phenylphenyl)phenyl]dibenzothiophen-1-yl]-2H-1,3,5-triazine?
The IUPAC name of 1-methyl-6-phenyl-2-(2-phenylphenyl)-4-[8-[4-(4-phenylphenyl)phenyl]dibenzothiophen-1-yl]-2H-1,3,5-triazine (CID 134198920) is 1-methyl-6-phenyl-2-(2-phenylphenyl)-4-[8-[4-(4-phenylphenyl)phenyl]dibenzothiophen-1-yl]-2H-1,3,5-triazine.
What is the SMILES notation for 1-methyl-6-phenyl-2-(2-phenylphenyl)-4-[8-[4-(4-phenylphenyl)phenyl]dibenzothiophen-1-yl]-2H-1,3,5-triazine?
The canonical SMILES for 1-methyl-6-phenyl-2-(2-phenylphenyl)-4-[8-[4-(4-phenylphenyl)phenyl]dibenzothiophen-1-yl]-2H-1,3,5-triazine is CN1C(c2ccccc2)=NC(c2cccc3sc4ccc(-c5ccc(-c6ccc(-c7ccccc7)cc6)cc5)cc4c23)=NC1c1ccccc1-c1ccccc1.
What is the InChIKey of 1-methyl-6-phenyl-2-(2-phenylphenyl)-4-[8-[4-(4-phenylphenyl)phenyl]dibenzothiophen-1-yl]-2H-1,3,5-triazine?
The InChIKey is DQFFHQWICJXUHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H37N3S/c1-55-51(41-18-9-4-10-19-41)53-50(54-52(55)44-21-12-11-20-43(44)40-16-7-3-8-17-40)45-22-13-23-48-49(45)46-34-42(32-33-47(46)56-48)39-30-28-38(29-31-39)37-26-24-36(25-27-37)35-14-5-2-6-15-35/h2-34,52H,1H3.
What are the key properties of 1-methyl-6-phenyl-2-(2-phenylphenyl)-4-[8-[4-(4-phenylphenyl)phenyl]dibenzothiophen-1-yl]-2H-1,3,5-triazine?
1-methyl-6-phenyl-2-(2-phenylphenyl)-4-[8-[4-(4-phenylphenyl)phenyl]dibenzothiophen-1-yl]-2H-1,3,5-triazine has a molecular weight of 735.96 g/mol, XLogP of 13.56, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-6-phenyl-2-(2-phenylphenyl)-4-[8-[4-(4-phenylphenyl)phenyl]dibenzothiophen-1-yl]-2H-1,3,5-triazine is sourced from PubChem (CID 134198920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).