About 3-[4-[3-[4-(2-cyano-3-pyridinyl)phenyl]-5-[4-(2-isocyano-3-pyridinyl)phenyl]phenyl]phenyl]pyridine-2-carbonitrile
3-[4-[3-[4-(2-cyano-3-pyridinyl)phenyl]-5-[4-(2-isocyano-3-pyridinyl)phenyl]phenyl]phenyl]pyridine-2-carbonitrile (PubChem CID 140769376) has the molecular formula C42H24N6
and a molecular weight of 612.70 g/mol. Its IUPAC name is 3-[4-[3-[4-(2-cyano-3-pyridinyl)phenyl]-5-[4-(2-isocyano-3-pyridinyl)phenyl]phenyl]phenyl]pyridine-2-carbonitrile.
Molecular Properties
| Compound Name | 3-[4-[3-[4-(2-cyano-3-pyridinyl)phenyl]-5-[4-(2-isocyano-3-pyridinyl)phenyl]phenyl]phenyl]pyridine-2-carbonitrile |
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| PubChem CID | 140769376 |
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| Molecular Formula | C42H24N6 |
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| Molecular Weight | 612.70 g/mol |
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| Exact Mass | 612.21 |
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| IUPAC Name | 3-[4-[3-[4-(2-cyano-3-pyridinyl)phenyl]-5-[4-(2-isocyano-3-pyridinyl)phenyl]phenyl]phenyl]pyridine-2-carbonitrile |
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| SMILES | [C-]#[N+]c1ncccc1-c1ccc(-c2cc(-c3ccc(-c4cccnc4C#N)cc3)cc(-c3ccc(-c4cccnc4C#N)cc3)c2)cc1 |
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| InChI | InChI=1S/C42H24N6/c1-45-42-39(7-4-22-48-42)33-18-12-30(13-19-33)36-24-34(28-8-14-31(15-9-28)37-5-2-20-46-40(37)26-43)23-35(25-36)29-10-16-32(17-11-29)38-6-3-21-47-41(38)27-44/h2-25H |
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| InChIKey | HLPZWGWPOXTFIJ-UHFFFAOYSA-N |
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| XLogP | 10.17 |
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| TPSA | 90.61 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 48 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 612.70 |
| LogP ≤ 5 | 10.17 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-[4-[3-[4-(2-cyano-3-pyridinyl)phenyl]-5-[4-(2-isocyano-3-pyridinyl)phenyl]phenyl]phenyl]pyridine-2-carbonitrile?
The IUPAC name of 3-[4-[3-[4-(2-cyano-3-pyridinyl)phenyl]-5-[4-(2-isocyano-3-pyridinyl)phenyl]phenyl]phenyl]pyridine-2-carbonitrile (CID 140769376) is 3-[4-[3-[4-(2-cyano-3-pyridinyl)phenyl]-5-[4-(2-isocyano-3-pyridinyl)phenyl]phenyl]phenyl]pyridine-2-carbonitrile.
What is the SMILES notation for 3-[4-[3-[4-(2-cyano-3-pyridinyl)phenyl]-5-[4-(2-isocyano-3-pyridinyl)phenyl]phenyl]phenyl]pyridine-2-carbonitrile?
The canonical SMILES for 3-[4-[3-[4-(2-cyano-3-pyridinyl)phenyl]-5-[4-(2-isocyano-3-pyridinyl)phenyl]phenyl]phenyl]pyridine-2-carbonitrile is [C-]#[N+]c1ncccc1-c1ccc(-c2cc(-c3ccc(-c4cccnc4C#N)cc3)cc(-c3ccc(-c4cccnc4C#N)cc3)c2)cc1.
What is the InChIKey of 3-[4-[3-[4-(2-cyano-3-pyridinyl)phenyl]-5-[4-(2-isocyano-3-pyridinyl)phenyl]phenyl]phenyl]pyridine-2-carbonitrile?
The InChIKey is HLPZWGWPOXTFIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H24N6/c1-45-42-39(7-4-22-48-42)33-18-12-30(13-19-33)36-24-34(28-8-14-31(15-9-28)37-5-2-20-46-40(37)26-43)23-35(25-36)29-10-16-32(17-11-29)38-6-3-21-47-41(38)27-44/h2-25H.
What are the key properties of 3-[4-[3-[4-(2-cyano-3-pyridinyl)phenyl]-5-[4-(2-isocyano-3-pyridinyl)phenyl]phenyl]phenyl]pyridine-2-carbonitrile?
3-[4-[3-[4-(2-cyano-3-pyridinyl)phenyl]-5-[4-(2-isocyano-3-pyridinyl)phenyl]phenyl]phenyl]pyridine-2-carbonitrile has a molecular weight of 612.70 g/mol, XLogP of 10.17, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-[4-(2-cyano-3-pyridinyl)phenyl]-5-[4-(2-isocyano-3-pyridinyl)phenyl]phenyl]phenyl]pyridine-2-carbonitrile is sourced from PubChem (CID 140769376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).