About 7-[4-isoquinolin-7-yl-6-[3-(3-naphthalen-2-ylphenyl)-5-(3-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]isoquinoline
7-[4-isoquinolin-7-yl-6-[3-(3-naphthalen-2-ylphenyl)-5-(3-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]isoquinoline (PubChem CID 122415946) has the molecular formula C55H35N5
and a molecular weight of 765.92 g/mol. Its IUPAC name is 7-[4-isoquinolin-7-yl-6-[3-(3-naphthalen-2-ylphenyl)-5-(3-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]isoquinoline.
Molecular Properties
| Compound Name | 7-[4-isoquinolin-7-yl-6-[3-(3-naphthalen-2-ylphenyl)-5-(3-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]isoquinoline |
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| PubChem CID | 122415946 |
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| Molecular Formula | C55H35N5 |
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| Molecular Weight | 765.92 g/mol |
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| Exact Mass | 765.29 |
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| IUPAC Name | 7-[4-isoquinolin-7-yl-6-[3-(3-naphthalen-2-ylphenyl)-5-(3-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]isoquinoline |
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| SMILES | c1ccc(-c2cccc(-c3cc(-c4cccc(-c5ccc6ccccc6c5)c4)cc(-c4nc(-c5ccc6ccncc6c5)nc(-c5ccc6ccncc6c5)n4)c3)c2)cc1 |
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| InChI | InChI=1S/C55H35N5/c1-2-8-36(9-3-1)41-12-6-14-43(26-41)48-31-49(44-15-7-13-42(28-44)45-19-16-37-10-4-5-11-40(37)27-45)33-50(32-48)55-59-53(46-20-17-38-22-24-56-34-51(38)29-46)58-54(60-55)47-21-18-39-23-25-57-35-52(39)30-47/h1-35H |
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| InChIKey | YYLRLFQYBSZVMO-UHFFFAOYSA-N |
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| XLogP | 13.79 |
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| TPSA | 64.45 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 60 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 765.92 |
| LogP ≤ 5 | 13.79 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of 7-[4-isoquinolin-7-yl-6-[3-(3-naphthalen-2-ylphenyl)-5-(3-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]isoquinoline?
The IUPAC name of 7-[4-isoquinolin-7-yl-6-[3-(3-naphthalen-2-ylphenyl)-5-(3-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]isoquinoline (CID 122415946) is 7-[4-isoquinolin-7-yl-6-[3-(3-naphthalen-2-ylphenyl)-5-(3-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]isoquinoline.
What is the SMILES notation for 7-[4-isoquinolin-7-yl-6-[3-(3-naphthalen-2-ylphenyl)-5-(3-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]isoquinoline?
The canonical SMILES for 7-[4-isoquinolin-7-yl-6-[3-(3-naphthalen-2-ylphenyl)-5-(3-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]isoquinoline is c1ccc(-c2cccc(-c3cc(-c4cccc(-c5ccc6ccccc6c5)c4)cc(-c4nc(-c5ccc6ccncc6c5)nc(-c5ccc6ccncc6c5)n4)c3)c2)cc1.
What is the InChIKey of 7-[4-isoquinolin-7-yl-6-[3-(3-naphthalen-2-ylphenyl)-5-(3-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]isoquinoline?
The InChIKey is YYLRLFQYBSZVMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H35N5/c1-2-8-36(9-3-1)41-12-6-14-43(26-41)48-31-49(44-15-7-13-42(28-44)45-19-16-37-10-4-5-11-40(37)27-45)33-50(32-48)55-59-53(46-20-17-38-22-24-56-34-51(38)29-46)58-54(60-55)47-21-18-39-23-25-57-35-52(39)30-47/h1-35H.
What are the key properties of 7-[4-isoquinolin-7-yl-6-[3-(3-naphthalen-2-ylphenyl)-5-(3-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]isoquinoline?
7-[4-isoquinolin-7-yl-6-[3-(3-naphthalen-2-ylphenyl)-5-(3-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]isoquinoline has a molecular weight of 765.92 g/mol, XLogP of 13.79, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-isoquinolin-7-yl-6-[3-(3-naphthalen-2-ylphenyl)-5-(3-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]isoquinoline is sourced from PubChem (CID 122415946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).