About 8-[2-[3-pyren-4-yl-5-(3-quinolin-8-ylimidazo[4,5-b]pyridin-2-yl)phenyl]imidazo[4,5-b]pyridin-3-yl]quinoline
8-[2-[3-pyren-4-yl-5-(3-quinolin-8-ylimidazo[4,5-b]pyridin-2-yl)phenyl]imidazo[4,5-b]pyridin-3-yl]quinoline (PubChem CID 23391337) has the molecular formula C52H30N8
and a molecular weight of 766.87 g/mol. Its IUPAC name is 8-[2-[3-pyren-4-yl-5-(3-quinolin-8-ylimidazo[4,5-b]pyridin-2-yl)phenyl]imidazo[4,5-b]pyridin-3-yl]quinoline.
Molecular Properties
| Compound Name | 8-[2-[3-pyren-4-yl-5-(3-quinolin-8-ylimidazo[4,5-b]pyridin-2-yl)phenyl]imidazo[4,5-b]pyridin-3-yl]quinoline |
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| PubChem CID | 23391337 |
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| Molecular Formula | C52H30N8 |
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| Molecular Weight | 766.87 g/mol |
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| Exact Mass | 766.26 |
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| IUPAC Name | 8-[2-[3-pyren-4-yl-5-(3-quinolin-8-ylimidazo[4,5-b]pyridin-2-yl)phenyl]imidazo[4,5-b]pyridin-3-yl]quinoline |
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| SMILES | c1cnc2c(-n3c(-c4cc(-c5cc6cccc7ccc8cccc5c8c76)cc(-c5nc6cccnc6n5-c5cccc6cccnc56)c4)nc4cccnc43)cccc2c1 |
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| InChI | InChI=1S/C52H30N8/c1-9-31-21-22-32-10-2-16-39-40(30-35(13-1)45(31)46(32)39)36-27-37(49-57-41-17-7-25-55-51(41)59(49)43-19-3-11-33-14-5-23-53-47(33)43)29-38(28-36)50-58-42-18-8-26-56-52(42)60(50)44-20-4-12-34-15-6-24-54-48(34)44/h1-30H |
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| InChIKey | PENXBXMUAXCIKP-UHFFFAOYSA-N |
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| XLogP | 12.15 |
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| TPSA | 87.20 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 60 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 766.87 |
| LogP ≤ 5 | 12.15 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'} |
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Analyze 8-[2-[3-pyren-4-yl-5-(3-quinolin-8-ylimidazo[4,5-b]pyridin-2-yl)phenyl]imidazo[4,5-b]pyridin-3-yl]quinoline with MolForge
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Frequently Asked Questions
What is the IUPAC name of 8-[2-[3-pyren-4-yl-5-(3-quinolin-8-ylimidazo[4,5-b]pyridin-2-yl)phenyl]imidazo[4,5-b]pyridin-3-yl]quinoline?
The IUPAC name of 8-[2-[3-pyren-4-yl-5-(3-quinolin-8-ylimidazo[4,5-b]pyridin-2-yl)phenyl]imidazo[4,5-b]pyridin-3-yl]quinoline (CID 23391337) is 8-[2-[3-pyren-4-yl-5-(3-quinolin-8-ylimidazo[4,5-b]pyridin-2-yl)phenyl]imidazo[4,5-b]pyridin-3-yl]quinoline.
What is the SMILES notation for 8-[2-[3-pyren-4-yl-5-(3-quinolin-8-ylimidazo[4,5-b]pyridin-2-yl)phenyl]imidazo[4,5-b]pyridin-3-yl]quinoline?
The canonical SMILES for 8-[2-[3-pyren-4-yl-5-(3-quinolin-8-ylimidazo[4,5-b]pyridin-2-yl)phenyl]imidazo[4,5-b]pyridin-3-yl]quinoline is c1cnc2c(-n3c(-c4cc(-c5cc6cccc7ccc8cccc5c8c76)cc(-c5nc6cccnc6n5-c5cccc6cccnc56)c4)nc4cccnc43)cccc2c1.
What is the InChIKey of 8-[2-[3-pyren-4-yl-5-(3-quinolin-8-ylimidazo[4,5-b]pyridin-2-yl)phenyl]imidazo[4,5-b]pyridin-3-yl]quinoline?
The InChIKey is PENXBXMUAXCIKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H30N8/c1-9-31-21-22-32-10-2-16-39-40(30-35(13-1)45(31)46(32)39)36-27-37(49-57-41-17-7-25-55-51(41)59(49)43-19-3-11-33-14-5-23-53-47(33)43)29-38(28-36)50-58-42-18-8-26-56-52(42)60(50)44-20-4-12-34-15-6-24-54-48(34)44/h1-30H.
What are the key properties of 8-[2-[3-pyren-4-yl-5-(3-quinolin-8-ylimidazo[4,5-b]pyridin-2-yl)phenyl]imidazo[4,5-b]pyridin-3-yl]quinoline?
8-[2-[3-pyren-4-yl-5-(3-quinolin-8-ylimidazo[4,5-b]pyridin-2-yl)phenyl]imidazo[4,5-b]pyridin-3-yl]quinoline has a molecular weight of 766.87 g/mol, XLogP of 12.15, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-[3-pyren-4-yl-5-(3-quinolin-8-ylimidazo[4,5-b]pyridin-2-yl)phenyl]imidazo[4,5-b]pyridin-3-yl]quinoline is sourced from PubChem (CID 23391337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).