About 4-(4-tert-butylphenyl)-6-[4-[4-(4-tert-butylphenyl)-5-cyano-6-phenyl-2-pyridinyl]phenyl]-2-phenylpyridine-3-carbonitrile
4-(4-tert-butylphenyl)-6-[4-[4-(4-tert-butylphenyl)-5-cyano-6-phenyl-2-pyridinyl]phenyl]-2-phenylpyridine-3-carbonitrile (PubChem CID 66676027) has the molecular formula C50H42N4
and a molecular weight of 698.91 g/mol. Its IUPAC name is 4-(4-tert-butylphenyl)-6-[4-[4-(4-tert-butylphenyl)-5-cyano-6-phenyl-2-pyridinyl]phenyl]-2-phenylpyridine-3-carbonitrile.
Molecular Properties
| Compound Name | 4-(4-tert-butylphenyl)-6-[4-[4-(4-tert-butylphenyl)-5-cyano-6-phenyl-2-pyridinyl]phenyl]-2-phenylpyridine-3-carbonitrile |
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| PubChem CID | 66676027 |
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| Molecular Formula | C50H42N4 |
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| Molecular Weight | 698.91 g/mol |
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| Exact Mass | 698.34 |
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| IUPAC Name | 4-(4-tert-butylphenyl)-6-[4-[4-(4-tert-butylphenyl)-5-cyano-6-phenyl-2-pyridinyl]phenyl]-2-phenylpyridine-3-carbonitrile |
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| SMILES | CC(C)(C)c1ccc(-c2cc(-c3ccc(-c4cc(-c5ccc(C(C)(C)C)cc5)c(C#N)c(-c5ccccc5)n4)cc3)nc(-c3ccccc3)c2C#N)cc1 |
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| InChI | InChI=1S/C50H42N4/c1-49(2,3)39-25-21-33(22-26-39)41-29-45(53-47(43(41)31-51)37-13-9-7-10-14-37)35-17-19-36(20-18-35)46-30-42(34-23-27-40(28-24-34)50(4,5)6)44(32-52)48(54-46)38-15-11-8-12-16-38/h7-30H,1-6H3 |
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| InChIKey | OKOCKBKYCZFVEI-UHFFFAOYSA-N |
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| XLogP | 12.82 |
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| TPSA | 73.36 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 54 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 698.91 |
| LogP ≤ 5 | 12.82 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
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Frequently Asked Questions
What is the IUPAC name of 4-(4-tert-butylphenyl)-6-[4-[4-(4-tert-butylphenyl)-5-cyano-6-phenyl-2-pyridinyl]phenyl]-2-phenylpyridine-3-carbonitrile?
The IUPAC name of 4-(4-tert-butylphenyl)-6-[4-[4-(4-tert-butylphenyl)-5-cyano-6-phenyl-2-pyridinyl]phenyl]-2-phenylpyridine-3-carbonitrile (CID 66676027) is 4-(4-tert-butylphenyl)-6-[4-[4-(4-tert-butylphenyl)-5-cyano-6-phenyl-2-pyridinyl]phenyl]-2-phenylpyridine-3-carbonitrile.
What is the SMILES notation for 4-(4-tert-butylphenyl)-6-[4-[4-(4-tert-butylphenyl)-5-cyano-6-phenyl-2-pyridinyl]phenyl]-2-phenylpyridine-3-carbonitrile?
The canonical SMILES for 4-(4-tert-butylphenyl)-6-[4-[4-(4-tert-butylphenyl)-5-cyano-6-phenyl-2-pyridinyl]phenyl]-2-phenylpyridine-3-carbonitrile is CC(C)(C)c1ccc(-c2cc(-c3ccc(-c4cc(-c5ccc(C(C)(C)C)cc5)c(C#N)c(-c5ccccc5)n4)cc3)nc(-c3ccccc3)c2C#N)cc1.
What is the InChIKey of 4-(4-tert-butylphenyl)-6-[4-[4-(4-tert-butylphenyl)-5-cyano-6-phenyl-2-pyridinyl]phenyl]-2-phenylpyridine-3-carbonitrile?
The InChIKey is OKOCKBKYCZFVEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H42N4/c1-49(2,3)39-25-21-33(22-26-39)41-29-45(53-47(43(41)31-51)37-13-9-7-10-14-37)35-17-19-36(20-18-35)46-30-42(34-23-27-40(28-24-34)50(4,5)6)44(32-52)48(54-46)38-15-11-8-12-16-38/h7-30H,1-6H3.
What are the key properties of 4-(4-tert-butylphenyl)-6-[4-[4-(4-tert-butylphenyl)-5-cyano-6-phenyl-2-pyridinyl]phenyl]-2-phenylpyridine-3-carbonitrile?
4-(4-tert-butylphenyl)-6-[4-[4-(4-tert-butylphenyl)-5-cyano-6-phenyl-2-pyridinyl]phenyl]-2-phenylpyridine-3-carbonitrile has a molecular weight of 698.91 g/mol, XLogP of 12.82, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butylphenyl)-6-[4-[4-(4-tert-butylphenyl)-5-cyano-6-phenyl-2-pyridinyl]phenyl]-2-phenylpyridine-3-carbonitrile is sourced from PubChem (CID 66676027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).