About 4-[4-[4-[2,6-bis(4-pyridin-2-ylphenyl)pyrimidin-4-yl]phenyl]phenyl]-2,6-bis(4-pyridin-2-ylphenyl)pyrimidine
4-[4-[4-[2,6-bis(4-pyridin-2-ylphenyl)pyrimidin-4-yl]phenyl]phenyl]-2,6-bis(4-pyridin-2-ylphenyl)pyrimidine (PubChem CID 88557931) has the molecular formula C64H42N8
and a molecular weight of 923.10 g/mol. Its IUPAC name is 4-[4-[4-[2,6-bis(4-pyridin-2-ylphenyl)pyrimidin-4-yl]phenyl]phenyl]-2,6-bis(4-pyridin-2-ylphenyl)pyrimidine.
Molecular Properties
| Compound Name | 4-[4-[4-[2,6-bis(4-pyridin-2-ylphenyl)pyrimidin-4-yl]phenyl]phenyl]-2,6-bis(4-pyridin-2-ylphenyl)pyrimidine |
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| PubChem CID | 88557931 |
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| Molecular Formula | C64H42N8 |
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| Molecular Weight | 923.10 g/mol |
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| Exact Mass | 922.35 |
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| IUPAC Name | 4-[4-[4-[2,6-bis(4-pyridin-2-ylphenyl)pyrimidin-4-yl]phenyl]phenyl]-2,6-bis(4-pyridin-2-ylphenyl)pyrimidine |
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| SMILES | c1ccc(-c2ccc(-c3cc(-c4ccc(-c5ccc(-c6cc(-c7ccc(-c8ccccn8)cc7)nc(-c7ccc(-c8ccccn8)cc7)n6)cc5)cc4)nc(-c4ccc(-c5ccccn5)cc4)n3)cc2)nc1 |
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| InChI | InChI=1S/C64H42N8/c1-5-37-65-55(9-1)45-21-25-51(26-22-45)61-41-59(69-63(71-61)53-33-29-47(30-34-53)57-11-3-7-39-67-57)49-17-13-43(14-18-49)44-15-19-50(20-16-44)60-42-62(52-27-23-46(24-28-52)56-10-2-6-38-66-56)72-64(70-60)54-35-31-48(32-36-54)58-12-4-8-40-68-58/h1-42H |
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| InChIKey | FWKRSHQPVPFBAQ-UHFFFAOYSA-N |
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| XLogP | 15.18 |
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| TPSA | 103.12 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 72 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 923.10 |
| LogP ≤ 5 | 15.18 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of 4-[4-[4-[2,6-bis(4-pyridin-2-ylphenyl)pyrimidin-4-yl]phenyl]phenyl]-2,6-bis(4-pyridin-2-ylphenyl)pyrimidine?
The IUPAC name of 4-[4-[4-[2,6-bis(4-pyridin-2-ylphenyl)pyrimidin-4-yl]phenyl]phenyl]-2,6-bis(4-pyridin-2-ylphenyl)pyrimidine (CID 88557931) is 4-[4-[4-[2,6-bis(4-pyridin-2-ylphenyl)pyrimidin-4-yl]phenyl]phenyl]-2,6-bis(4-pyridin-2-ylphenyl)pyrimidine.
What is the SMILES notation for 4-[4-[4-[2,6-bis(4-pyridin-2-ylphenyl)pyrimidin-4-yl]phenyl]phenyl]-2,6-bis(4-pyridin-2-ylphenyl)pyrimidine?
The canonical SMILES for 4-[4-[4-[2,6-bis(4-pyridin-2-ylphenyl)pyrimidin-4-yl]phenyl]phenyl]-2,6-bis(4-pyridin-2-ylphenyl)pyrimidine is c1ccc(-c2ccc(-c3cc(-c4ccc(-c5ccc(-c6cc(-c7ccc(-c8ccccn8)cc7)nc(-c7ccc(-c8ccccn8)cc7)n6)cc5)cc4)nc(-c4ccc(-c5ccccn5)cc4)n3)cc2)nc1.
What is the InChIKey of 4-[4-[4-[2,6-bis(4-pyridin-2-ylphenyl)pyrimidin-4-yl]phenyl]phenyl]-2,6-bis(4-pyridin-2-ylphenyl)pyrimidine?
The InChIKey is FWKRSHQPVPFBAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H42N8/c1-5-37-65-55(9-1)45-21-25-51(26-22-45)61-41-59(69-63(71-61)53-33-29-47(30-34-53)57-11-3-7-39-67-57)49-17-13-43(14-18-49)44-15-19-50(20-16-44)60-42-62(52-27-23-46(24-28-52)56-10-2-6-38-66-56)72-64(70-60)54-35-31-48(32-36-54)58-12-4-8-40-68-58/h1-42H.
What are the key properties of 4-[4-[4-[2,6-bis(4-pyridin-2-ylphenyl)pyrimidin-4-yl]phenyl]phenyl]-2,6-bis(4-pyridin-2-ylphenyl)pyrimidine?
4-[4-[4-[2,6-bis(4-pyridin-2-ylphenyl)pyrimidin-4-yl]phenyl]phenyl]-2,6-bis(4-pyridin-2-ylphenyl)pyrimidine has a molecular weight of 923.10 g/mol, XLogP of 15.18, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[2,6-bis(4-pyridin-2-ylphenyl)pyrimidin-4-yl]phenyl]phenyl]-2,6-bis(4-pyridin-2-ylphenyl)pyrimidine is sourced from PubChem (CID 88557931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).