About 2-[6-[2-(3-fluorophenyl)-3-pyridinyl]dibenzothiophen-1-yl]-4-phenyl-6-(6-phenyldibenzofuran-1-yl)-1,3,5-triazine
2-[6-[2-(3-fluorophenyl)-3-pyridinyl]dibenzothiophen-1-yl]-4-phenyl-6-(6-phenyldibenzofuran-1-yl)-1,3,5-triazine (PubChem CID 149135658) has the molecular formula C50H29FN4OS
and a molecular weight of 752.87 g/mol. Its IUPAC name is 2-[6-[2-(3-fluorophenyl)-3-pyridinyl]dibenzothiophen-1-yl]-4-phenyl-6-(6-phenyldibenzofuran-1-yl)-1,3,5-triazine.
Molecular Properties
| Compound Name | 2-[6-[2-(3-fluorophenyl)-3-pyridinyl]dibenzothiophen-1-yl]-4-phenyl-6-(6-phenyldibenzofuran-1-yl)-1,3,5-triazine |
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| PubChem CID | 149135658 |
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| Molecular Formula | C50H29FN4OS |
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| Molecular Weight | 752.87 g/mol |
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| Exact Mass | 752.20 |
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| IUPAC Name | 2-[6-[2-(3-fluorophenyl)-3-pyridinyl]dibenzothiophen-1-yl]-4-phenyl-6-(6-phenyldibenzofuran-1-yl)-1,3,5-triazine |
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| SMILES | Fc1cccc(-c2ncccc2-c2cccc3c2sc2cccc(-c4nc(-c5ccccc5)nc(-c5cccc6oc7c(-c8ccccc8)cccc7c56)n4)c23)c1 |
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| InChI | InChI=1S/C50H29FN4OS/c51-33-18-7-17-32(29-33)45-35(25-12-28-52-45)36-20-9-22-38-44-40(24-11-27-42(44)57-47(36)38)50-54-48(31-15-5-2-6-16-31)53-49(55-50)39-23-10-26-41-43(39)37-21-8-19-34(46(37)56-41)30-13-3-1-4-14-30/h1-29H |
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| InChIKey | REHQLQVXDDRBQF-UHFFFAOYSA-N |
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| XLogP | 13.68 |
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| TPSA | 64.70 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 57 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 752.87 |
| LogP ≤ 5 | 13.68 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 2-[6-[2-(3-fluorophenyl)-3-pyridinyl]dibenzothiophen-1-yl]-4-phenyl-6-(6-phenyldibenzofuran-1-yl)-1,3,5-triazine?
The IUPAC name of 2-[6-[2-(3-fluorophenyl)-3-pyridinyl]dibenzothiophen-1-yl]-4-phenyl-6-(6-phenyldibenzofuran-1-yl)-1,3,5-triazine (CID 149135658) is 2-[6-[2-(3-fluorophenyl)-3-pyridinyl]dibenzothiophen-1-yl]-4-phenyl-6-(6-phenyldibenzofuran-1-yl)-1,3,5-triazine.
What is the SMILES notation for 2-[6-[2-(3-fluorophenyl)-3-pyridinyl]dibenzothiophen-1-yl]-4-phenyl-6-(6-phenyldibenzofuran-1-yl)-1,3,5-triazine?
The canonical SMILES for 2-[6-[2-(3-fluorophenyl)-3-pyridinyl]dibenzothiophen-1-yl]-4-phenyl-6-(6-phenyldibenzofuran-1-yl)-1,3,5-triazine is Fc1cccc(-c2ncccc2-c2cccc3c2sc2cccc(-c4nc(-c5ccccc5)nc(-c5cccc6oc7c(-c8ccccc8)cccc7c56)n4)c23)c1.
What is the InChIKey of 2-[6-[2-(3-fluorophenyl)-3-pyridinyl]dibenzothiophen-1-yl]-4-phenyl-6-(6-phenyldibenzofuran-1-yl)-1,3,5-triazine?
The InChIKey is REHQLQVXDDRBQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H29FN4OS/c51-33-18-7-17-32(29-33)45-35(25-12-28-52-45)36-20-9-22-38-44-40(24-11-27-42(44)57-47(36)38)50-54-48(31-15-5-2-6-16-31)53-49(55-50)39-23-10-26-41-43(39)37-21-8-19-34(46(37)56-41)30-13-3-1-4-14-30/h1-29H.
What are the key properties of 2-[6-[2-(3-fluorophenyl)-3-pyridinyl]dibenzothiophen-1-yl]-4-phenyl-6-(6-phenyldibenzofuran-1-yl)-1,3,5-triazine?
2-[6-[2-(3-fluorophenyl)-3-pyridinyl]dibenzothiophen-1-yl]-4-phenyl-6-(6-phenyldibenzofuran-1-yl)-1,3,5-triazine has a molecular weight of 752.87 g/mol, XLogP of 13.68, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[2-(3-fluorophenyl)-3-pyridinyl]dibenzothiophen-1-yl]-4-phenyl-6-(6-phenyldibenzofuran-1-yl)-1,3,5-triazine is sourced from PubChem (CID 149135658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).