About 1-[4-[2-[3,5-bis[4-tert-butyl-2-(4-pyrazol-1-ylphenyl)phenyl]cyclohexyl]phenyl]phenyl]pyrazole
1-[4-[2-[3,5-bis[4-tert-butyl-2-(4-pyrazol-1-ylphenyl)phenyl]cyclohexyl]phenyl]phenyl]pyrazole (PubChem CID 134178797) has the molecular formula C59H58N6
and a molecular weight of 851.16 g/mol. Its IUPAC name is 1-[4-[2-[3,5-bis[4-tert-butyl-2-(4-pyrazol-1-ylphenyl)phenyl]cyclohexyl]phenyl]phenyl]pyrazole.
Molecular Properties
| Compound Name | 1-[4-[2-[3,5-bis[4-tert-butyl-2-(4-pyrazol-1-ylphenyl)phenyl]cyclohexyl]phenyl]phenyl]pyrazole |
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| PubChem CID | 134178797 |
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| Molecular Formula | C59H58N6 |
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| Molecular Weight | 851.16 g/mol |
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| Exact Mass | 850.47 |
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| IUPAC Name | 1-[4-[2-[3,5-bis[4-tert-butyl-2-(4-pyrazol-1-ylphenyl)phenyl]cyclohexyl]phenyl]phenyl]pyrazole |
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| SMILES | CC(C)(C)c1ccc(C2CC(c3ccccc3-c3ccc(-n4cccn4)cc3)CC(c3ccc(C(C)(C)C)cc3-c3ccc(-n4cccn4)cc3)C2)c(-c2ccc(-n3cccn3)cc2)c1 |
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| InChI | InChI=1S/C59H58N6/c1-58(2,3)47-20-28-54(56(39-47)42-16-24-50(25-17-42)64-34-10-31-61-64)45-36-44(53-13-8-7-12-52(53)41-14-22-49(23-15-41)63-33-9-30-60-63)37-46(38-45)55-29-21-48(59(4,5)6)40-57(55)43-18-26-51(27-19-43)65-35-11-32-62-65/h7-35,39-40,44-46H,36-38H2,1-6H3 |
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| InChIKey | SEAGUKVMXGRFKU-UHFFFAOYSA-N |
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| XLogP | 14.67 |
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| TPSA | 53.46 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 65 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 851.16 |
| LogP ≤ 5 | 14.67 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 1-[4-[2-[3,5-bis[4-tert-butyl-2-(4-pyrazol-1-ylphenyl)phenyl]cyclohexyl]phenyl]phenyl]pyrazole?
The IUPAC name of 1-[4-[2-[3,5-bis[4-tert-butyl-2-(4-pyrazol-1-ylphenyl)phenyl]cyclohexyl]phenyl]phenyl]pyrazole (CID 134178797) is 1-[4-[2-[3,5-bis[4-tert-butyl-2-(4-pyrazol-1-ylphenyl)phenyl]cyclohexyl]phenyl]phenyl]pyrazole.
What is the SMILES notation for 1-[4-[2-[3,5-bis[4-tert-butyl-2-(4-pyrazol-1-ylphenyl)phenyl]cyclohexyl]phenyl]phenyl]pyrazole?
The canonical SMILES for 1-[4-[2-[3,5-bis[4-tert-butyl-2-(4-pyrazol-1-ylphenyl)phenyl]cyclohexyl]phenyl]phenyl]pyrazole is CC(C)(C)c1ccc(C2CC(c3ccccc3-c3ccc(-n4cccn4)cc3)CC(c3ccc(C(C)(C)C)cc3-c3ccc(-n4cccn4)cc3)C2)c(-c2ccc(-n3cccn3)cc2)c1.
What is the InChIKey of 1-[4-[2-[3,5-bis[4-tert-butyl-2-(4-pyrazol-1-ylphenyl)phenyl]cyclohexyl]phenyl]phenyl]pyrazole?
The InChIKey is SEAGUKVMXGRFKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H58N6/c1-58(2,3)47-20-28-54(56(39-47)42-16-24-50(25-17-42)64-34-10-31-61-64)45-36-44(53-13-8-7-12-52(53)41-14-22-49(23-15-41)63-33-9-30-60-63)37-46(38-45)55-29-21-48(59(4,5)6)40-57(55)43-18-26-51(27-19-43)65-35-11-32-62-65/h7-35,39-40,44-46H,36-38H2,1-6H3.
What are the key properties of 1-[4-[2-[3,5-bis[4-tert-butyl-2-(4-pyrazol-1-ylphenyl)phenyl]cyclohexyl]phenyl]phenyl]pyrazole?
1-[4-[2-[3,5-bis[4-tert-butyl-2-(4-pyrazol-1-ylphenyl)phenyl]cyclohexyl]phenyl]phenyl]pyrazole has a molecular weight of 851.16 g/mol, XLogP of 14.67, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[3,5-bis[4-tert-butyl-2-(4-pyrazol-1-ylphenyl)phenyl]cyclohexyl]phenyl]phenyl]pyrazole is sourced from PubChem (CID 134178797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).