About 2-naphthalen-2-yl-4-(6-phenyldibenzofuran-4-yl)-6-[7-(2-pyrazin-2-ylphenyl)dibenzothiophen-4-yl]-1,3,5-triazine
2-naphthalen-2-yl-4-(6-phenyldibenzofuran-4-yl)-6-[7-(2-pyrazin-2-ylphenyl)dibenzothiophen-4-yl]-1,3,5-triazine (PubChem CID 138519815) has the molecular formula C53H31N5OS
and a molecular weight of 785.93 g/mol. Its IUPAC name is 2-naphthalen-2-yl-4-(6-phenyldibenzofuran-4-yl)-6-[7-(2-pyrazin-2-ylphenyl)dibenzothiophen-4-yl]-1,3,5-triazine.
Molecular Properties
| Compound Name | 2-naphthalen-2-yl-4-(6-phenyldibenzofuran-4-yl)-6-[7-(2-pyrazin-2-ylphenyl)dibenzothiophen-4-yl]-1,3,5-triazine |
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| PubChem CID | 138519815 |
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| Molecular Formula | C53H31N5OS |
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| Molecular Weight | 785.93 g/mol |
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| Exact Mass | 785.22 |
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| IUPAC Name | 2-naphthalen-2-yl-4-(6-phenyldibenzofuran-4-yl)-6-[7-(2-pyrazin-2-ylphenyl)dibenzothiophen-4-yl]-1,3,5-triazine |
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| SMILES | c1ccc(-c2cccc3c2oc2c(-c4nc(-c5ccc6ccccc6c5)nc(-c5cccc6c5sc5cc(-c7ccccc7-c7cnccn7)ccc56)n4)cccc23)cc1 |
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| InChI | InChI=1S/C53H31N5OS/c1-2-12-33(13-3-1)38-17-8-18-41-42-19-9-21-44(49(42)59-48(38)41)52-56-51(36-24-23-32-11-4-5-14-34(32)29-36)57-53(58-52)45-22-10-20-43-40-26-25-35(30-47(40)60-50(43)45)37-15-6-7-16-39(37)46-31-54-27-28-55-46/h1-31H |
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| InChIKey | HCLDISBGYAUZHX-UHFFFAOYSA-N |
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| XLogP | 14.08 |
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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 | 60 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 785.93 |
| LogP ≤ 5 | 14.08 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of 2-naphthalen-2-yl-4-(6-phenyldibenzofuran-4-yl)-6-[7-(2-pyrazin-2-ylphenyl)dibenzothiophen-4-yl]-1,3,5-triazine?
The IUPAC name of 2-naphthalen-2-yl-4-(6-phenyldibenzofuran-4-yl)-6-[7-(2-pyrazin-2-ylphenyl)dibenzothiophen-4-yl]-1,3,5-triazine (CID 138519815) is 2-naphthalen-2-yl-4-(6-phenyldibenzofuran-4-yl)-6-[7-(2-pyrazin-2-ylphenyl)dibenzothiophen-4-yl]-1,3,5-triazine.
What is the SMILES notation for 2-naphthalen-2-yl-4-(6-phenyldibenzofuran-4-yl)-6-[7-(2-pyrazin-2-ylphenyl)dibenzothiophen-4-yl]-1,3,5-triazine?
The canonical SMILES for 2-naphthalen-2-yl-4-(6-phenyldibenzofuran-4-yl)-6-[7-(2-pyrazin-2-ylphenyl)dibenzothiophen-4-yl]-1,3,5-triazine is c1ccc(-c2cccc3c2oc2c(-c4nc(-c5ccc6ccccc6c5)nc(-c5cccc6c5sc5cc(-c7ccccc7-c7cnccn7)ccc56)n4)cccc23)cc1.
What is the InChIKey of 2-naphthalen-2-yl-4-(6-phenyldibenzofuran-4-yl)-6-[7-(2-pyrazin-2-ylphenyl)dibenzothiophen-4-yl]-1,3,5-triazine?
The InChIKey is HCLDISBGYAUZHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H31N5OS/c1-2-12-33(13-3-1)38-17-8-18-41-42-19-9-21-44(49(42)59-48(38)41)52-56-51(36-24-23-32-11-4-5-14-34(32)29-36)57-53(58-52)45-22-10-20-43-40-26-25-35(30-47(40)60-50(43)45)37-15-6-7-16-39(37)46-31-54-27-28-55-46/h1-31H.
What are the key properties of 2-naphthalen-2-yl-4-(6-phenyldibenzofuran-4-yl)-6-[7-(2-pyrazin-2-ylphenyl)dibenzothiophen-4-yl]-1,3,5-triazine?
2-naphthalen-2-yl-4-(6-phenyldibenzofuran-4-yl)-6-[7-(2-pyrazin-2-ylphenyl)dibenzothiophen-4-yl]-1,3,5-triazine has a molecular weight of 785.93 g/mol, XLogP of 14.08, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-naphthalen-2-yl-4-(6-phenyldibenzofuran-4-yl)-6-[7-(2-pyrazin-2-ylphenyl)dibenzothiophen-4-yl]-1,3,5-triazine is sourced from PubChem (CID 138519815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).