About 5-[4-[4-(6-dibenzofuran-4-yl-2-phenylpyrimidin-4-yl)phenyl]naphthalen-1-yl]-[1]benzothiolo[3,2-c]isoquinoline
5-[4-[4-(6-dibenzofuran-4-yl-2-phenylpyrimidin-4-yl)phenyl]naphthalen-1-yl]-[1]benzothiolo[3,2-c]isoquinoline (PubChem CID 163645496) has the molecular formula C53H31N3OS
and a molecular weight of 757.92 g/mol. Its IUPAC name is 5-[4-[4-(6-dibenzofuran-4-yl-2-phenylpyrimidin-4-yl)phenyl]naphthalen-1-yl]-[1]benzothiolo[3,2-c]isoquinoline.
Molecular Properties
| Compound Name | 5-[4-[4-(6-dibenzofuran-4-yl-2-phenylpyrimidin-4-yl)phenyl]naphthalen-1-yl]-[1]benzothiolo[3,2-c]isoquinoline |
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| PubChem CID | 163645496 |
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| Molecular Formula | C53H31N3OS |
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| Molecular Weight | 757.92 g/mol |
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| Exact Mass | 757.22 |
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| IUPAC Name | 5-[4-[4-(6-dibenzofuran-4-yl-2-phenylpyrimidin-4-yl)phenyl]naphthalen-1-yl]-[1]benzothiolo[3,2-c]isoquinoline |
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| SMILES | c1ccc(-c2nc(-c3ccc(-c4ccc(-c5nc6c7ccccc7sc6c6ccccc56)c5ccccc45)cc3)cc(-c3cccc4c3oc3ccccc34)n2)cc1 |
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| InChI | InChI=1S/C53H31N3OS/c1-2-13-34(14-3-1)53-54-45(31-46(55-53)43-22-12-21-41-38-17-8-10-23-47(38)57-51(41)43)33-27-25-32(26-28-33)35-29-30-40(37-16-5-4-15-36(35)37)49-39-18-6-7-19-42(39)52-50(56-49)44-20-9-11-24-48(44)58-52/h1-31H |
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| InChIKey | TXWNYNKQPPKZLO-UHFFFAOYSA-N |
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| XLogP | 14.78 |
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| TPSA | 51.81 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 58 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 757.92 |
| LogP ≤ 5 | 14.78 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of 5-[4-[4-(6-dibenzofuran-4-yl-2-phenylpyrimidin-4-yl)phenyl]naphthalen-1-yl]-[1]benzothiolo[3,2-c]isoquinoline?
The IUPAC name of 5-[4-[4-(6-dibenzofuran-4-yl-2-phenylpyrimidin-4-yl)phenyl]naphthalen-1-yl]-[1]benzothiolo[3,2-c]isoquinoline (CID 163645496) is 5-[4-[4-(6-dibenzofuran-4-yl-2-phenylpyrimidin-4-yl)phenyl]naphthalen-1-yl]-[1]benzothiolo[3,2-c]isoquinoline.
What is the SMILES notation for 5-[4-[4-(6-dibenzofuran-4-yl-2-phenylpyrimidin-4-yl)phenyl]naphthalen-1-yl]-[1]benzothiolo[3,2-c]isoquinoline?
The canonical SMILES for 5-[4-[4-(6-dibenzofuran-4-yl-2-phenylpyrimidin-4-yl)phenyl]naphthalen-1-yl]-[1]benzothiolo[3,2-c]isoquinoline is c1ccc(-c2nc(-c3ccc(-c4ccc(-c5nc6c7ccccc7sc6c6ccccc56)c5ccccc45)cc3)cc(-c3cccc4c3oc3ccccc34)n2)cc1.
What is the InChIKey of 5-[4-[4-(6-dibenzofuran-4-yl-2-phenylpyrimidin-4-yl)phenyl]naphthalen-1-yl]-[1]benzothiolo[3,2-c]isoquinoline?
The InChIKey is TXWNYNKQPPKZLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H31N3OS/c1-2-13-34(14-3-1)53-54-45(31-46(55-53)43-22-12-21-41-38-17-8-10-23-47(38)57-51(41)43)33-27-25-32(26-28-33)35-29-30-40(37-16-5-4-15-36(35)37)49-39-18-6-7-19-42(39)52-50(56-49)44-20-9-11-24-48(44)58-52/h1-31H.
What are the key properties of 5-[4-[4-(6-dibenzofuran-4-yl-2-phenylpyrimidin-4-yl)phenyl]naphthalen-1-yl]-[1]benzothiolo[3,2-c]isoquinoline?
5-[4-[4-(6-dibenzofuran-4-yl-2-phenylpyrimidin-4-yl)phenyl]naphthalen-1-yl]-[1]benzothiolo[3,2-c]isoquinoline has a molecular weight of 757.92 g/mol, XLogP of 14.78, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-(6-dibenzofuran-4-yl-2-phenylpyrimidin-4-yl)phenyl]naphthalen-1-yl]-[1]benzothiolo[3,2-c]isoquinoline is sourced from PubChem (CID 163645496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).