About 4-[3-dibenzothiophen-4-yl-5-(2-phenylphenyl)phenyl]-2-phenyl-6-(2-pyridin-3-ylphenyl)pyrimidine
4-[3-dibenzothiophen-4-yl-5-(2-phenylphenyl)phenyl]-2-phenyl-6-(2-pyridin-3-ylphenyl)pyrimidine (PubChem CID 171583509) has the molecular formula C51H33N3S
and a molecular weight of 719.91 g/mol. Its IUPAC name is 4-[3-dibenzothiophen-4-yl-5-(2-phenylphenyl)phenyl]-2-phenyl-6-(2-pyridin-3-ylphenyl)pyrimidine.
Molecular Properties
| Compound Name | 4-[3-dibenzothiophen-4-yl-5-(2-phenylphenyl)phenyl]-2-phenyl-6-(2-pyridin-3-ylphenyl)pyrimidine |
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| PubChem CID | 171583509 |
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| Molecular Formula | C51H33N3S |
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| Molecular Weight | 719.91 g/mol |
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| Exact Mass | 719.24 |
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| IUPAC Name | 4-[3-dibenzothiophen-4-yl-5-(2-phenylphenyl)phenyl]-2-phenyl-6-(2-pyridin-3-ylphenyl)pyrimidine |
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| SMILES | c1ccc(-c2nc(-c3cc(-c4ccccc4-c4ccccc4)cc(-c4cccc5c4sc4ccccc45)c3)cc(-c3ccccc3-c3cccnc3)n2)cc1 |
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| InChI | InChI=1S/C51H33N3S/c1-3-15-34(16-4-1)40-20-7-8-22-42(40)37-29-38(43-25-13-26-46-45-24-11-12-27-49(45)55-50(43)46)31-39(30-37)47-32-48(54-51(53-47)35-17-5-2-6-18-35)44-23-10-9-21-41(44)36-19-14-28-52-33-36/h1-33H |
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| InChIKey | YBGAKRDRUYZLAV-UHFFFAOYSA-N |
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| XLogP | 13.91 |
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| TPSA | 38.67 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 | 55 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 719.91 |
| LogP ≤ 5 | 13.91 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
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Frequently Asked Questions
What is the IUPAC name of 4-[3-dibenzothiophen-4-yl-5-(2-phenylphenyl)phenyl]-2-phenyl-6-(2-pyridin-3-ylphenyl)pyrimidine?
The IUPAC name of 4-[3-dibenzothiophen-4-yl-5-(2-phenylphenyl)phenyl]-2-phenyl-6-(2-pyridin-3-ylphenyl)pyrimidine (CID 171583509) is 4-[3-dibenzothiophen-4-yl-5-(2-phenylphenyl)phenyl]-2-phenyl-6-(2-pyridin-3-ylphenyl)pyrimidine.
What is the SMILES notation for 4-[3-dibenzothiophen-4-yl-5-(2-phenylphenyl)phenyl]-2-phenyl-6-(2-pyridin-3-ylphenyl)pyrimidine?
The canonical SMILES for 4-[3-dibenzothiophen-4-yl-5-(2-phenylphenyl)phenyl]-2-phenyl-6-(2-pyridin-3-ylphenyl)pyrimidine is c1ccc(-c2nc(-c3cc(-c4ccccc4-c4ccccc4)cc(-c4cccc5c4sc4ccccc45)c3)cc(-c3ccccc3-c3cccnc3)n2)cc1.
What is the InChIKey of 4-[3-dibenzothiophen-4-yl-5-(2-phenylphenyl)phenyl]-2-phenyl-6-(2-pyridin-3-ylphenyl)pyrimidine?
The InChIKey is YBGAKRDRUYZLAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H33N3S/c1-3-15-34(16-4-1)40-20-7-8-22-42(40)37-29-38(43-25-13-26-46-45-24-11-12-27-49(45)55-50(43)46)31-39(30-37)47-32-48(54-51(53-47)35-17-5-2-6-18-35)44-23-10-9-21-41(44)36-19-14-28-52-33-36/h1-33H.
What are the key properties of 4-[3-dibenzothiophen-4-yl-5-(2-phenylphenyl)phenyl]-2-phenyl-6-(2-pyridin-3-ylphenyl)pyrimidine?
4-[3-dibenzothiophen-4-yl-5-(2-phenylphenyl)phenyl]-2-phenyl-6-(2-pyridin-3-ylphenyl)pyrimidine has a molecular weight of 719.91 g/mol, XLogP of 13.91, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-dibenzothiophen-4-yl-5-(2-phenylphenyl)phenyl]-2-phenyl-6-(2-pyridin-3-ylphenyl)pyrimidine is sourced from PubChem (CID 171583509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).