About 3-[4-[4-(10-phenylanthracen-9-yl)-6-(4-quinolin-3-ylphenyl)pyrimidin-2-yl]phenyl]quinoline
3-[4-[4-(10-phenylanthracen-9-yl)-6-(4-quinolin-3-ylphenyl)pyrimidin-2-yl]phenyl]quinoline (PubChem CID 58322645) has the molecular formula C54H34N4
and a molecular weight of 738.89 g/mol. Its IUPAC name is 3-[4-[4-(10-phenylanthracen-9-yl)-6-(4-quinolin-3-ylphenyl)pyrimidin-2-yl]phenyl]quinoline.
Molecular Properties
| Compound Name | 3-[4-[4-(10-phenylanthracen-9-yl)-6-(4-quinolin-3-ylphenyl)pyrimidin-2-yl]phenyl]quinoline |
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| PubChem CID | 58322645 |
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| Molecular Formula | C54H34N4 |
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| Molecular Weight | 738.89 g/mol |
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| Exact Mass | 738.28 |
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| IUPAC Name | 3-[4-[4-(10-phenylanthracen-9-yl)-6-(4-quinolin-3-ylphenyl)pyrimidin-2-yl]phenyl]quinoline |
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| SMILES | c1ccc(-c2c3ccccc3c(-c3cc(-c4ccc(-c5cnc6ccccc6c5)cc4)nc(-c4ccc(-c5cnc6ccccc6c5)cc4)n3)c3ccccc23)cc1 |
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| InChI | InChI=1S/C54H34N4/c1-2-12-38(13-3-1)52-44-16-6-8-18-46(44)53(47-19-9-7-17-45(47)52)51-32-50(37-26-22-35(23-27-37)42-30-40-14-4-10-20-48(40)55-33-42)57-54(58-51)39-28-24-36(25-29-39)43-31-41-15-5-11-21-49(41)56-34-43/h1-34H |
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| InChIKey | QKDCGNWBDSYPRD-UHFFFAOYSA-N |
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| XLogP | 13.88 |
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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 | 58 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 738.89 |
| LogP ≤ 5 | 13.88 |
| 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-phenylanthracen-9-yl)-6-(4-quinolin-3-ylphenyl)pyrimidin-2-yl]phenyl]quinoline?
The IUPAC name of 3-[4-[4-(10-phenylanthracen-9-yl)-6-(4-quinolin-3-ylphenyl)pyrimidin-2-yl]phenyl]quinoline (CID 58322645) is 3-[4-[4-(10-phenylanthracen-9-yl)-6-(4-quinolin-3-ylphenyl)pyrimidin-2-yl]phenyl]quinoline.
What is the SMILES notation for 3-[4-[4-(10-phenylanthracen-9-yl)-6-(4-quinolin-3-ylphenyl)pyrimidin-2-yl]phenyl]quinoline?
The canonical SMILES for 3-[4-[4-(10-phenylanthracen-9-yl)-6-(4-quinolin-3-ylphenyl)pyrimidin-2-yl]phenyl]quinoline is c1ccc(-c2c3ccccc3c(-c3cc(-c4ccc(-c5cnc6ccccc6c5)cc4)nc(-c4ccc(-c5cnc6ccccc6c5)cc4)n3)c3ccccc23)cc1.
What is the InChIKey of 3-[4-[4-(10-phenylanthracen-9-yl)-6-(4-quinolin-3-ylphenyl)pyrimidin-2-yl]phenyl]quinoline?
The InChIKey is QKDCGNWBDSYPRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H34N4/c1-2-12-38(13-3-1)52-44-16-6-8-18-46(44)53(47-19-9-7-17-45(47)52)51-32-50(37-26-22-35(23-27-37)42-30-40-14-4-10-20-48(40)55-33-42)57-54(58-51)39-28-24-36(25-29-39)43-31-41-15-5-11-21-49(41)56-34-43/h1-34H.
What are the key properties of 3-[4-[4-(10-phenylanthracen-9-yl)-6-(4-quinolin-3-ylphenyl)pyrimidin-2-yl]phenyl]quinoline?
3-[4-[4-(10-phenylanthracen-9-yl)-6-(4-quinolin-3-ylphenyl)pyrimidin-2-yl]phenyl]quinoline has a molecular weight of 738.89 g/mol, XLogP of 13.88, 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-phenylanthracen-9-yl)-6-(4-quinolin-3-ylphenyl)pyrimidin-2-yl]phenyl]quinoline is sourced from PubChem (CID 58322645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).