About tert-butylbenzene;2-tert-butyl-1H-imidazole;bis(4-tert-butyl-1H-pyrazole);2-tert-butylpyridine;4-tert-butylpyridine
tert-butylbenzene;2-tert-butyl-1H-imidazole;bis(4-tert-butyl-1H-pyrazole);2-tert-butylpyridine;4-tert-butylpyridine (PubChem CID 165028023) has the molecular formula C49H76N8
and a molecular weight of 777.20 g/mol. Its IUPAC name is tert-butylbenzene;2-tert-butyl-1H-imidazole;bis(4-tert-butyl-1H-pyrazole);2-tert-butylpyridine;4-tert-butylpyridine.
Molecular Properties
| Compound Name | tert-butylbenzene;2-tert-butyl-1H-imidazole;bis(4-tert-butyl-1H-pyrazole);2-tert-butylpyridine;4-tert-butylpyridine |
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| PubChem CID | 165028023 |
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| Molecular Formula | C49H76N8 |
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| Molecular Weight | 777.20 g/mol |
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| Exact Mass | 776.62 |
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| IUPAC Name | tert-butylbenzene;2-tert-butyl-1H-imidazole;bis(4-tert-butyl-1H-pyrazole);2-tert-butylpyridine;4-tert-butylpyridine |
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| SMILES | CC(C)(C)c1ccccc1.CC(C)(C)c1ccccn1.CC(C)(C)c1ccncc1.CC(C)(C)c1cn[nH]c1.CC(C)(C)c1cn[nH]c1.CC(C)(C)c1ncc[nH]1 |
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| InChI | InChI=1S/C10H14.2C9H13N.3C7H12N2/c1-10(2,3)9-7-5-4-6-8-9;1-9(2,3)8-4-6-10-7-5-8;1-9(2,3)8-6-4-5-7-10-8;2*1-7(2,3)6-4-8-9-5-6;1-7(2,3)6-8-4-5-9-6/h4-8H,1-3H3;2*4-7H,1-3H3;3*4-5H,1-3H3,(H,8,9) |
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| InChIKey | METYSTCSAHQAKV-UHFFFAOYSA-N |
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| XLogP | 12.86 |
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| TPSA | 111.82 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | |
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| Heavy Atoms | 57 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 777.20 |
| LogP ≤ 5 | 12.86 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of tert-butylbenzene;2-tert-butyl-1H-imidazole;bis(4-tert-butyl-1H-pyrazole);2-tert-butylpyridine;4-tert-butylpyridine?
The IUPAC name of tert-butylbenzene;2-tert-butyl-1H-imidazole;bis(4-tert-butyl-1H-pyrazole);2-tert-butylpyridine;4-tert-butylpyridine (CID 165028023) is tert-butylbenzene;2-tert-butyl-1H-imidazole;bis(4-tert-butyl-1H-pyrazole);2-tert-butylpyridine;4-tert-butylpyridine.
What is the SMILES notation for tert-butylbenzene;2-tert-butyl-1H-imidazole;bis(4-tert-butyl-1H-pyrazole);2-tert-butylpyridine;4-tert-butylpyridine?
The canonical SMILES for tert-butylbenzene;2-tert-butyl-1H-imidazole;bis(4-tert-butyl-1H-pyrazole);2-tert-butylpyridine;4-tert-butylpyridine is CC(C)(C)c1ccccc1.CC(C)(C)c1ccccn1.CC(C)(C)c1ccncc1.CC(C)(C)c1cn[nH]c1.CC(C)(C)c1cn[nH]c1.CC(C)(C)c1ncc[nH]1.
What is the InChIKey of tert-butylbenzene;2-tert-butyl-1H-imidazole;bis(4-tert-butyl-1H-pyrazole);2-tert-butylpyridine;4-tert-butylpyridine?
The InChIKey is METYSTCSAHQAKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14.2C9H13N.3C7H12N2/c1-10(2,3)9-7-5-4-6-8-9;1-9(2,3)8-4-6-10-7-5-8;1-9(2,3)8-6-4-5-7-10-8;2*1-7(2,3)6-4-8-9-5-6;1-7(2,3)6-8-4-5-9-6/h4-8H,1-3H3;2*4-7H,1-3H3;3*4-5H,1-3H3,(H,8,9).
What are the key properties of tert-butylbenzene;2-tert-butyl-1H-imidazole;bis(4-tert-butyl-1H-pyrazole);2-tert-butylpyridine;4-tert-butylpyridine?
tert-butylbenzene;2-tert-butyl-1H-imidazole;bis(4-tert-butyl-1H-pyrazole);2-tert-butylpyridine;4-tert-butylpyridine has a molecular weight of 777.20 g/mol, XLogP of 12.86, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butylbenzene;2-tert-butyl-1H-imidazole;bis(4-tert-butyl-1H-pyrazole);2-tert-butylpyridine;4-tert-butylpyridine is sourced from PubChem (CID 165028023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).