About 1-[4-[4-(4-isoquinolin-1-ylphenyl)-6-phenanthren-9-yl-1,3,5-triazin-2-yl]phenyl]isoquinoline
1-[4-[4-(4-isoquinolin-1-ylphenyl)-6-phenanthren-9-yl-1,3,5-triazin-2-yl]phenyl]isoquinoline (PubChem CID 58322573) has the molecular formula C47H29N5
and a molecular weight of 663.78 g/mol. Its IUPAC name is 1-[4-[4-(4-isoquinolin-1-ylphenyl)-6-phenanthren-9-yl-1,3,5-triazin-2-yl]phenyl]isoquinoline.
Molecular Properties
| Compound Name | 1-[4-[4-(4-isoquinolin-1-ylphenyl)-6-phenanthren-9-yl-1,3,5-triazin-2-yl]phenyl]isoquinoline |
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| PubChem CID | 58322573 |
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| Molecular Formula | C47H29N5 |
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| Molecular Weight | 663.78 g/mol |
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| Exact Mass | 663.24 |
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| IUPAC Name | 1-[4-[4-(4-isoquinolin-1-ylphenyl)-6-phenanthren-9-yl-1,3,5-triazin-2-yl]phenyl]isoquinoline |
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| SMILES | c1ccc2c(-c3ccc(-c4nc(-c5ccc(-c6nccc7ccccc67)cc5)nc(-c5cc6ccccc6c6ccccc56)n4)cc3)nccc2c1 |
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| InChI | InChI=1S/C47H29N5/c1-5-13-38-30(9-1)25-27-48-43(38)32-17-21-34(22-18-32)45-50-46(35-23-19-33(20-24-35)44-39-14-6-2-10-31(39)26-28-49-44)52-47(51-45)42-29-36-11-3-4-12-37(36)40-15-7-8-16-41(40)42/h1-29H |
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| InChIKey | LZZLMDXPKRVWEY-UHFFFAOYSA-N |
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| XLogP | 11.61 |
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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 | 5 |
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| Heavy Atoms | 52 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 663.78 |
| LogP ≤ 5 | 11.61 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-[4-[4-(4-isoquinolin-1-ylphenyl)-6-phenanthren-9-yl-1,3,5-triazin-2-yl]phenyl]isoquinoline?
The IUPAC name of 1-[4-[4-(4-isoquinolin-1-ylphenyl)-6-phenanthren-9-yl-1,3,5-triazin-2-yl]phenyl]isoquinoline (CID 58322573) is 1-[4-[4-(4-isoquinolin-1-ylphenyl)-6-phenanthren-9-yl-1,3,5-triazin-2-yl]phenyl]isoquinoline.
What is the SMILES notation for 1-[4-[4-(4-isoquinolin-1-ylphenyl)-6-phenanthren-9-yl-1,3,5-triazin-2-yl]phenyl]isoquinoline?
The canonical SMILES for 1-[4-[4-(4-isoquinolin-1-ylphenyl)-6-phenanthren-9-yl-1,3,5-triazin-2-yl]phenyl]isoquinoline is c1ccc2c(-c3ccc(-c4nc(-c5ccc(-c6nccc7ccccc67)cc5)nc(-c5cc6ccccc6c6ccccc56)n4)cc3)nccc2c1.
What is the InChIKey of 1-[4-[4-(4-isoquinolin-1-ylphenyl)-6-phenanthren-9-yl-1,3,5-triazin-2-yl]phenyl]isoquinoline?
The InChIKey is LZZLMDXPKRVWEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H29N5/c1-5-13-38-30(9-1)25-27-48-43(38)32-17-21-34(22-18-32)45-50-46(35-23-19-33(20-24-35)44-39-14-6-2-10-31(39)26-28-49-44)52-47(51-45)42-29-36-11-3-4-12-37(36)40-15-7-8-16-41(40)42/h1-29H.
What are the key properties of 1-[4-[4-(4-isoquinolin-1-ylphenyl)-6-phenanthren-9-yl-1,3,5-triazin-2-yl]phenyl]isoquinoline?
1-[4-[4-(4-isoquinolin-1-ylphenyl)-6-phenanthren-9-yl-1,3,5-triazin-2-yl]phenyl]isoquinoline has a molecular weight of 663.78 g/mol, XLogP of 11.61, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(4-isoquinolin-1-ylphenyl)-6-phenanthren-9-yl-1,3,5-triazin-2-yl]phenyl]isoquinoline is sourced from PubChem (CID 58322573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).