About 3-[4-[4-(10-naphthalen-1-ylanthracen-9-yl)-6-(4-quinolin-3-ylphenyl)pyrimidin-2-yl]phenyl]quinoline
3-[4-[4-(10-naphthalen-1-ylanthracen-9-yl)-6-(4-quinolin-3-ylphenyl)pyrimidin-2-yl]phenyl]quinoline (PubChem CID 58322593) has the molecular formula C58H36N4
and a molecular weight of 788.95 g/mol. Its IUPAC name is 3-[4-[4-(10-naphthalen-1-ylanthracen-9-yl)-6-(4-quinolin-3-ylphenyl)pyrimidin-2-yl]phenyl]quinoline.
Molecular Properties
| Compound Name | 3-[4-[4-(10-naphthalen-1-ylanthracen-9-yl)-6-(4-quinolin-3-ylphenyl)pyrimidin-2-yl]phenyl]quinoline |
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| PubChem CID | 58322593 |
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| Molecular Formula | C58H36N4 |
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| Molecular Weight | 788.95 g/mol |
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| Exact Mass | 788.29 |
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| IUPAC Name | 3-[4-[4-(10-naphthalen-1-ylanthracen-9-yl)-6-(4-quinolin-3-ylphenyl)pyrimidin-2-yl]phenyl]quinoline |
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| SMILES | c1ccc2ncc(-c3ccc(-c4cc(-c5c6ccccc6c(-c6cccc7ccccc67)c6ccccc56)nc(-c5ccc(-c6cnc7ccccc7c6)cc5)n4)cc3)cc2c1 |
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| InChI | InChI=1S/C58H36N4/c1-4-16-46-39(12-1)15-11-21-47(46)56-48-17-5-7-19-50(48)57(51-20-8-6-18-49(51)56)55-34-54(40-28-24-37(25-29-40)44-32-42-13-2-9-22-52(42)59-35-44)61-58(62-55)41-30-26-38(27-31-41)45-33-43-14-3-10-23-53(43)60-36-45/h1-36H |
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| InChIKey | MFQVBPVIIGSFSK-UHFFFAOYSA-N |
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| XLogP | 15.03 |
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| TPSA | 51.56 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 62 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 788.95 |
| LogP ≤ 5 | 15.03 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-[4-[4-(10-naphthalen-1-ylanthracen-9-yl)-6-(4-quinolin-3-ylphenyl)pyrimidin-2-yl]phenyl]quinoline?
The IUPAC name of 3-[4-[4-(10-naphthalen-1-ylanthracen-9-yl)-6-(4-quinolin-3-ylphenyl)pyrimidin-2-yl]phenyl]quinoline (CID 58322593) is 3-[4-[4-(10-naphthalen-1-ylanthracen-9-yl)-6-(4-quinolin-3-ylphenyl)pyrimidin-2-yl]phenyl]quinoline.
What is the SMILES notation for 3-[4-[4-(10-naphthalen-1-ylanthracen-9-yl)-6-(4-quinolin-3-ylphenyl)pyrimidin-2-yl]phenyl]quinoline?
The canonical SMILES for 3-[4-[4-(10-naphthalen-1-ylanthracen-9-yl)-6-(4-quinolin-3-ylphenyl)pyrimidin-2-yl]phenyl]quinoline is c1ccc2ncc(-c3ccc(-c4cc(-c5c6ccccc6c(-c6cccc7ccccc67)c6ccccc56)nc(-c5ccc(-c6cnc7ccccc7c6)cc5)n4)cc3)cc2c1.
What is the InChIKey of 3-[4-[4-(10-naphthalen-1-ylanthracen-9-yl)-6-(4-quinolin-3-ylphenyl)pyrimidin-2-yl]phenyl]quinoline?
The InChIKey is MFQVBPVIIGSFSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H36N4/c1-4-16-46-39(12-1)15-11-21-47(46)56-48-17-5-7-19-50(48)57(51-20-8-6-18-49(51)56)55-34-54(40-28-24-37(25-29-40)44-32-42-13-2-9-22-52(42)59-35-44)61-58(62-55)41-30-26-38(27-31-41)45-33-43-14-3-10-23-53(43)60-36-45/h1-36H.
What are the key properties of 3-[4-[4-(10-naphthalen-1-ylanthracen-9-yl)-6-(4-quinolin-3-ylphenyl)pyrimidin-2-yl]phenyl]quinoline?
3-[4-[4-(10-naphthalen-1-ylanthracen-9-yl)-6-(4-quinolin-3-ylphenyl)pyrimidin-2-yl]phenyl]quinoline has a molecular weight of 788.95 g/mol, XLogP of 15.03, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(10-naphthalen-1-ylanthracen-9-yl)-6-(4-quinolin-3-ylphenyl)pyrimidin-2-yl]phenyl]quinoline is sourced from PubChem (CID 58322593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).