About 4-[6-[10-[10-[6-(2-cyano-4-pyridinyl)-2-pyridinyl]anthracen-9-yl]anthracen-9-yl]-2-pyridinyl]pyridine-2-carbonitrile
4-[6-[10-[10-[6-(2-cyano-4-pyridinyl)-2-pyridinyl]anthracen-9-yl]anthracen-9-yl]-2-pyridinyl]pyridine-2-carbonitrile (PubChem CID 126542258) has the molecular formula C50H28N6
and a molecular weight of 712.82 g/mol. Its IUPAC name is 4-[6-[10-[10-[6-(2-cyano-4-pyridinyl)-2-pyridinyl]anthracen-9-yl]anthracen-9-yl]-2-pyridinyl]pyridine-2-carbonitrile.
Molecular Properties
| Compound Name | 4-[6-[10-[10-[6-(2-cyano-4-pyridinyl)-2-pyridinyl]anthracen-9-yl]anthracen-9-yl]-2-pyridinyl]pyridine-2-carbonitrile |
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| PubChem CID | 126542258 |
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| Molecular Formula | C50H28N6 |
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| Molecular Weight | 712.82 g/mol |
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| Exact Mass | 712.24 |
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| IUPAC Name | 4-[6-[10-[10-[6-(2-cyano-4-pyridinyl)-2-pyridinyl]anthracen-9-yl]anthracen-9-yl]-2-pyridinyl]pyridine-2-carbonitrile |
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| SMILES | N#Cc1cc(-c2cccc(-c3c4ccccc4c(-c4c5ccccc5c(-c5cccc(-c6ccnc(C#N)c6)n5)c5ccccc45)c4ccccc34)n2)ccn1 |
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| InChI | InChI=1S/C50H28N6/c51-29-33-27-31(23-25-53-33)43-19-9-21-45(55-43)47-35-11-1-5-15-39(35)49(40-16-6-2-12-36(40)47)50-41-17-7-3-13-37(41)48(38-14-4-8-18-42(38)50)46-22-10-20-44(56-46)32-24-26-54-34(28-32)30-52/h1-28H |
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| InChIKey | YPAGNZQGEFKLAN-UHFFFAOYSA-N |
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| XLogP | 11.96 |
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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 | 5 |
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| Heavy Atoms | 56 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 712.82 |
| LogP ≤ 5 | 11.96 |
| 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 4-[6-[10-[10-[6-(2-cyano-4-pyridinyl)-2-pyridinyl]anthracen-9-yl]anthracen-9-yl]-2-pyridinyl]pyridine-2-carbonitrile?
The IUPAC name of 4-[6-[10-[10-[6-(2-cyano-4-pyridinyl)-2-pyridinyl]anthracen-9-yl]anthracen-9-yl]-2-pyridinyl]pyridine-2-carbonitrile (CID 126542258) is 4-[6-[10-[10-[6-(2-cyano-4-pyridinyl)-2-pyridinyl]anthracen-9-yl]anthracen-9-yl]-2-pyridinyl]pyridine-2-carbonitrile.
What is the SMILES notation for 4-[6-[10-[10-[6-(2-cyano-4-pyridinyl)-2-pyridinyl]anthracen-9-yl]anthracen-9-yl]-2-pyridinyl]pyridine-2-carbonitrile?
The canonical SMILES for 4-[6-[10-[10-[6-(2-cyano-4-pyridinyl)-2-pyridinyl]anthracen-9-yl]anthracen-9-yl]-2-pyridinyl]pyridine-2-carbonitrile is N#Cc1cc(-c2cccc(-c3c4ccccc4c(-c4c5ccccc5c(-c5cccc(-c6ccnc(C#N)c6)n5)c5ccccc45)c4ccccc34)n2)ccn1.
What is the InChIKey of 4-[6-[10-[10-[6-(2-cyano-4-pyridinyl)-2-pyridinyl]anthracen-9-yl]anthracen-9-yl]-2-pyridinyl]pyridine-2-carbonitrile?
The InChIKey is YPAGNZQGEFKLAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H28N6/c51-29-33-27-31(23-25-53-33)43-19-9-21-45(55-43)47-35-11-1-5-15-39(35)49(40-16-6-2-12-36(40)47)50-41-17-7-3-13-37(41)48(38-14-4-8-18-42(38)50)46-22-10-20-44(56-46)32-24-26-54-34(28-32)30-52/h1-28H.
What are the key properties of 4-[6-[10-[10-[6-(2-cyano-4-pyridinyl)-2-pyridinyl]anthracen-9-yl]anthracen-9-yl]-2-pyridinyl]pyridine-2-carbonitrile?
4-[6-[10-[10-[6-(2-cyano-4-pyridinyl)-2-pyridinyl]anthracen-9-yl]anthracen-9-yl]-2-pyridinyl]pyridine-2-carbonitrile has a molecular weight of 712.82 g/mol, XLogP of 11.96, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[10-[10-[6-(2-cyano-4-pyridinyl)-2-pyridinyl]anthracen-9-yl]anthracen-9-yl]-2-pyridinyl]pyridine-2-carbonitrile is sourced from PubChem (CID 126542258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).