About 5-[4-[10-[6-(5-cyano-3-pyridinyl)pyridazin-3-yl]anthracen-9-yl]phenyl]pyridine-3-carbonitrile
5-[4-[10-[6-(5-cyano-3-pyridinyl)pyridazin-3-yl]anthracen-9-yl]phenyl]pyridine-3-carbonitrile (PubChem CID 126541950) has the molecular formula C36H20N6
and a molecular weight of 536.60 g/mol. Its IUPAC name is 5-[4-[10-[6-(5-cyano-3-pyridinyl)pyridazin-3-yl]anthracen-9-yl]phenyl]pyridine-3-carbonitrile.
Molecular Properties
| Compound Name | 5-[4-[10-[6-(5-cyano-3-pyridinyl)pyridazin-3-yl]anthracen-9-yl]phenyl]pyridine-3-carbonitrile |
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| PubChem CID | 126541950 |
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| Molecular Formula | C36H20N6 |
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| Molecular Weight | 536.60 g/mol |
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| Exact Mass | 536.17 |
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| IUPAC Name | 5-[4-[10-[6-(5-cyano-3-pyridinyl)pyridazin-3-yl]anthracen-9-yl]phenyl]pyridine-3-carbonitrile |
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| SMILES | N#Cc1cncc(-c2ccc(-c3c4ccccc4c(-c4ccc(-c5cncc(C#N)c5)nn4)c4ccccc34)cc2)c1 |
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| InChI | InChI=1S/C36H20N6/c37-17-23-15-27(21-39-19-23)25-9-11-26(12-10-25)35-29-5-1-3-7-31(29)36(32-8-4-2-6-30(32)35)34-14-13-33(41-42-34)28-16-24(18-38)20-40-22-28/h1-16,19-22H |
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| InChIKey | XKRIUQVMCCGHTG-UHFFFAOYSA-N |
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| XLogP | 7.98 |
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| TPSA | 99.14 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 536.60 |
| LogP ≤ 5 | 7.98 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
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 5-[4-[10-[6-(5-cyano-3-pyridinyl)pyridazin-3-yl]anthracen-9-yl]phenyl]pyridine-3-carbonitrile?
The IUPAC name of 5-[4-[10-[6-(5-cyano-3-pyridinyl)pyridazin-3-yl]anthracen-9-yl]phenyl]pyridine-3-carbonitrile (CID 126541950) is 5-[4-[10-[6-(5-cyano-3-pyridinyl)pyridazin-3-yl]anthracen-9-yl]phenyl]pyridine-3-carbonitrile.
What is the SMILES notation for 5-[4-[10-[6-(5-cyano-3-pyridinyl)pyridazin-3-yl]anthracen-9-yl]phenyl]pyridine-3-carbonitrile?
The canonical SMILES for 5-[4-[10-[6-(5-cyano-3-pyridinyl)pyridazin-3-yl]anthracen-9-yl]phenyl]pyridine-3-carbonitrile is N#Cc1cncc(-c2ccc(-c3c4ccccc4c(-c4ccc(-c5cncc(C#N)c5)nn4)c4ccccc34)cc2)c1.
What is the InChIKey of 5-[4-[10-[6-(5-cyano-3-pyridinyl)pyridazin-3-yl]anthracen-9-yl]phenyl]pyridine-3-carbonitrile?
The InChIKey is XKRIUQVMCCGHTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H20N6/c37-17-23-15-27(21-39-19-23)25-9-11-26(12-10-25)35-29-5-1-3-7-31(29)36(32-8-4-2-6-30(32)35)34-14-13-33(41-42-34)28-16-24(18-38)20-40-22-28/h1-16,19-22H.
What are the key properties of 5-[4-[10-[6-(5-cyano-3-pyridinyl)pyridazin-3-yl]anthracen-9-yl]phenyl]pyridine-3-carbonitrile?
5-[4-[10-[6-(5-cyano-3-pyridinyl)pyridazin-3-yl]anthracen-9-yl]phenyl]pyridine-3-carbonitrile has a molecular weight of 536.60 g/mol, XLogP of 7.98, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[10-[6-(5-cyano-3-pyridinyl)pyridazin-3-yl]anthracen-9-yl]phenyl]pyridine-3-carbonitrile is sourced from PubChem (CID 126541950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).