Tert-butylbenzene;5-tert-butyl-1,2-dimethylimidazole;4-tert-butyl-1,5-dimethylpyrazole;2-tert-butyl-6-methylidenecyclohexa-1,3-diene;3-tert-butyl-1-methylpyrazole;4-tert-butyl-2-methylpyridine;4-tert-butyl-2-methyl-1,3-thiazole;5-tert-butyl-1H-pyrazole;5-tert-butyl-1H-pyridin-2-one;5-tert-butyl-1,3-thiazole;4-tert-butyl-1,3,5-trimethylpyrazole;3,3-dimethylbut-1-ene;2,2,3-trimethylbutane
C111H186N14OS2 — CID 159600762
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACtert-butylbenzene;5-tert-butyl-1,2-dimethylimidazole;4-tert-butyl-1,5-dimethylpyrazole;2-tert-butyl-6-methylidenecyclohexa-1,3-diene;3-tert-butyl-1-methylpyrazole;4-tert-butyl-2-methylpyridine;4-tert-butyl-2-methyl-1,3-thiazole;5-tert-butyl-1H-pyrazole;5-tert-butyl-1H-pyridin-2-one;5-tert-butyl-1,3-thiazole;4-tert-butyl-1,3,5-trimethylpyrazole;3,3-dimethylbut-1-ene;2,2,3-trimethylbutane
SMILESC=C1C=C(C(C)(C)C)C=CC1.C=CC(C)(C)C.CC(C)(C)c1ccc(=O)[nH]c1.CC(C)(C)c1ccccc1.CC(C)(C)c1ccn[nH]1.CC(C)(C)c1cncs1.CC(C)C(C)(C)C.Cc1c(C(C)(C)C)cnn1C.Cc1cc(C(C)(C)C)ccn1.Cc1nc(C(C)(C)C)cs1.Cc1ncc(C(C)(C)C)n1C.Cc1nn(C)c(C)c1C(C)(C)C.Cn1ccc(C(C)(C)C)n1
InChIInChI=1S/C11H16.C10H18N2.C10H15N.C10H14.2C9H16N2.C9H13NO.C8H14N2.C8H13NS.C7H12N2.C7H11NS.C7H16.C6H12/c1-9-6-5-7-10(8-9)11(2,3)4;1-7-9(10(3,4)5)8(2)12(6)11-7;1-8-7-9(5-6-11-8)10(2,3)4;1-10(2,3)9-7-5-4-6-8-9;1-7-10-6-8(11(7)5)9(2,3)4;1-7-8(9(2,3)4)6-10-11(7)5;1-9(2,3)7-4-5-8(11)10-6-7;1-8(2,3)7-5-6-10(4)9-7;1-6-9-7(5-10-6)8(2,3)4;1-7(2,3)6-4-5-8-9-6;1-7(2,3)6-4-8-5-9-6;1-6(2)7(3,4)5;1-5-6(2,3)4/h5,7-8H,1,6H2,2-4H3;1-6H3;5-7H,1-4H3;4-8H,1-3H3;2*6H,1-5H3;4-6H,1-3H3,(H,10,11);5-6H,1-4H3;5H,1-4H3;4-5H,1-3H3,(H,8,9);4-5H,1-3H3;6H,1-5H3;5H,1H2,2-4H3
InChIKeyMLLHMEQLBAEQIF-UHFFFAOYSA-N
MW1796.94 g/mol
LogP30.73
Rot. Bonds
About Tert-butylbenzene;5-tert-butyl-1,2-dimethylimidazole;4-tert-butyl-1,5-dimethylpyrazole;2-tert-butyl-6-methylidenecyclohexa-1,3-diene;3-tert-butyl-1-methylpyrazole;4-tert-butyl-2-methylpyridine;4-tert-butyl-2-methyl-1,3-thiazole;5-tert-butyl-1H-pyrazole;5-tert-butyl-1H-pyridin-2-one;5-tert-butyl-1,3-thiazole;4-tert-butyl-1,3,5-trimethylpyrazole;3,3-dimethylbut-1-ene;2,2,3-trimethylbutane
Tert-butylbenzene;5-tert-butyl-1,2-dimethylimidazole;4-tert-butyl-1,5-dimethylpyrazole;2-tert-butyl-6-methylidenecyclohexa-1,3-diene;3-tert-butyl-1-methylpyrazole;4-tert-butyl-2-methylpyridine;4-tert-butyl-2-methyl-1,3-thiazole;5-tert-butyl-1H-pyrazole;5-tert-butyl-1H-pyridin-2-one;5-tert-butyl-1,3-thiazole;4-tert-butyl-1,3,5-trimethylpyrazole;3,3-dimethylbut-1-ene;2,2,3-trimethylbutane (PubChem CID 159600762) has the molecular formula C111H186N14OS2 and a molecular weight of 1796.94 g/mol. Its IUPAC name is tert-butylbenzene;5-tert-butyl-1,2-dimethylimidazole;4-tert-butyl-1,5-dimethylpyrazole;2-tert-butyl-6-methylidenecyclohexa-1,3-diene;3-tert-butyl-1-methylpyrazole;4-tert-butyl-2-methylpyridine;4-tert-butyl-2-methyl-1,3-thiazole;5-tert-butyl-1H-pyrazole;5-tert-butyl-1H-pyridin-2-one;5-tert-butyl-1,3-thiazole;4-tert-butyl-1,3,5-trimethylpyrazole;3,3-dimethylbut-1-ene;2,2,3-trimethylbutane.
Molecular Properties
| Compound Name | Tert-butylbenzene;5-tert-butyl-1,2-dimethylimidazole;4-tert-butyl-1,5-dimethylpyrazole;2-tert-butyl-6-methylidenecyclohexa-1,3-diene;3-tert-butyl-1-methylpyrazole;4-tert-butyl-2-methylpyridine;4-tert-butyl-2-methyl-1,3-thiazole;5-tert-butyl-1H-pyrazole;5-tert-butyl-1H-pyridin-2-one;5-tert-butyl-1,3-thiazole;4-tert-butyl-1,3,5-trimethylpyrazole;3,3-dimethylbut-1-ene;2,2,3-trimethylbutane |
|---|---|
| PubChem CID | 159600762 |
| Molecular Formula | C111H186N14OS2 |
| Molecular Weight | 1796.94 g/mol |
| Exact Mass | 1795.44 |
| IUPAC Name | tert-butylbenzene;5-tert-butyl-1,2-dimethylimidazole;4-tert-butyl-1,5-dimethylpyrazole;2-tert-butyl-6-methylidenecyclohexa-1,3-diene;3-tert-butyl-1-methylpyrazole;4-tert-butyl-2-methylpyridine;4-tert-butyl-2-methyl-1,3-thiazole;5-tert-butyl-1H-pyrazole;5-tert-butyl-1H-pyridin-2-one;5-tert-butyl-1,3-thiazole;4-tert-butyl-1,3,5-trimethylpyrazole;3,3-dimethylbut-1-ene;2,2,3-trimethylbutane |
| SMILES | C=C1C=C(C(C)(C)C)C=CC1.C=CC(C)(C)C.CC(C)(C)c1ccc(=O)[nH]c1.CC(C)(C)c1ccccc1.CC(C)(C)c1ccn[nH]1.CC(C)(C)c1cncs1.CC(C)C(C)(C)C.Cc1c(C(C)(C)C)cnn1C.Cc1cc(C(C)(C)C)ccn1.Cc1nc(C(C)(C)C)cs1.Cc1ncc(C(C)(C)C)n1C.Cc1nn(C)c(C)c1C(C)(C)C.Cn1ccc(C(C)(C)C)n1 |
| InChI | InChI=1S/C11H16.C10H18N2.C10H15N.C10H14.2C9H16N2.C9H13NO.C8H14N2.C8H13NS.C7H12N2.C7H11NS.C7H16.C6H12/c1-9-6-5-7-10(8-9)11(2,3)4;1-7-9(10(3,4)5)8(2)12(6)11-7;1-8-7-9(5-6-11-8)10(2,3)4;1-10(2,3)9-7-5-4-6-8-9;1-7-10-6-8(11(7)5)9(2,3)4;1-7-8(9(2,3)4)6-10-11(7)5;1-9(2,3)7-4-5-8(11)10-6-7;1-8(2,3)7-5-6-10(4)9-7;1-6-9-7(5-10-6)8(2,3)4;1-7(2,3)6-4-5-8-9-6;1-7(2,3)6-4-8-5-9-6;1-6(2)7(3,4)5;1-5-6(2,3)4/h5,7-8H,1,6H2,2-4H3;1-6H3;5-7H,1-4H3;4-8H,1-3H3;2*6H,1-5H3;4-6H,1-3H3,(H,10,11);5-6H,1-4H3;5H,1-4H3;4-5H,1-3H3,(H,8,9);4-5H,1-3H3;6H,1-5H3;5H,1H2,2-4H3 |
| InChIKey | MLLHMEQLBAEQIF-UHFFFAOYSA-N |
| XLogP | 30.73 |
| TPSA | 171.49 Ų |
| H-Bond Donors | 2 |
| H-Bond Acceptors | 15 |
| Rotatable Bonds | |
| Heavy Atoms | 128 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1796.94 |
| LogP ≤ 5 | 30.73 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 15 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of Tert-butylbenzene;5-tert-butyl-1,2-dimethylimidazole;4-tert-butyl-1,5-dimethylpyrazole;2-tert-butyl-6-methylidenecyclohexa-1,3-diene;3-tert-butyl-1-methylpyrazole;4-tert-butyl-2-methylpyridine;4-tert-butyl-2-methyl-1,3-thiazole;5-tert-butyl-1H-pyrazole;5-tert-butyl-1H-pyridin-2-one;5-tert-butyl-1,3-thiazole;4-tert-butyl-1,3,5-trimethylpyrazole;3,3-dimethylbut-1-ene;2,2,3-trimethylbutane?
The IUPAC name of Tert-butylbenzene;5-tert-butyl-1,2-dimethylimidazole;4-tert-butyl-1,5-dimethylpyrazole;2-tert-butyl-6-methylidenecyclohexa-1,3-diene;3-tert-butyl-1-methylpyrazole;4-tert-butyl-2-methylpyridine;4-tert-butyl-2-methyl-1,3-thiazole;5-tert-butyl-1H-pyrazole;5-tert-butyl-1H-pyridin-2-one;5-tert-butyl-1,3-thiazole;4-tert-butyl-1,3,5-trimethylpyrazole;3,3-dimethylbut-1-ene;2,2,3-trimethylbutane (CID 159600762) is tert-butylbenzene;5-tert-butyl-1,2-dimethylimidazole;4-tert-butyl-1,5-dimethylpyrazole;2-tert-butyl-6-methylidenecyclohexa-1,3-diene;3-tert-butyl-1-methylpyrazole;4-tert-butyl-2-methylpyridine;4-tert-butyl-2-methyl-1,3-thiazole;5-tert-butyl-1H-pyrazole;5-tert-butyl-1H-pyridin-2-one;5-tert-butyl-1,3-thiazole;4-tert-butyl-1,3,5-trimethylpyrazole;3,3-dimethylbut-1-ene;2,2,3-trimethylbutane.
What is the SMILES notation for Tert-butylbenzene;5-tert-butyl-1,2-dimethylimidazole;4-tert-butyl-1,5-dimethylpyrazole;2-tert-butyl-6-methylidenecyclohexa-1,3-diene;3-tert-butyl-1-methylpyrazole;4-tert-butyl-2-methylpyridine;4-tert-butyl-2-methyl-1,3-thiazole;5-tert-butyl-1H-pyrazole;5-tert-butyl-1H-pyridin-2-one;5-tert-butyl-1,3-thiazole;4-tert-butyl-1,3,5-trimethylpyrazole;3,3-dimethylbut-1-ene;2,2,3-trimethylbutane?
The canonical SMILES for Tert-butylbenzene;5-tert-butyl-1,2-dimethylimidazole;4-tert-butyl-1,5-dimethylpyrazole;2-tert-butyl-6-methylidenecyclohexa-1,3-diene;3-tert-butyl-1-methylpyrazole;4-tert-butyl-2-methylpyridine;4-tert-butyl-2-methyl-1,3-thiazole;5-tert-butyl-1H-pyrazole;5-tert-butyl-1H-pyridin-2-one;5-tert-butyl-1,3-thiazole;4-tert-butyl-1,3,5-trimethylpyrazole;3,3-dimethylbut-1-ene;2,2,3-trimethylbutane is C=C1C=C(C(C)(C)C)C=CC1.C=CC(C)(C)C.CC(C)(C)c1ccc(=O)[nH]c1.CC(C)(C)c1ccccc1.CC(C)(C)c1ccn[nH]1.CC(C)(C)c1cncs1.CC(C)C(C)(C)C.Cc1c(C(C)(C)C)cnn1C.Cc1cc(C(C)(C)C)ccn1.Cc1nc(C(C)(C)C)cs1.Cc1ncc(C(C)(C)C)n1C.Cc1nn(C)c(C)c1C(C)(C)C.Cn1ccc(C(C)(C)C)n1.
What is the InChIKey of Tert-butylbenzene;5-tert-butyl-1,2-dimethylimidazole;4-tert-butyl-1,5-dimethylpyrazole;2-tert-butyl-6-methylidenecyclohexa-1,3-diene;3-tert-butyl-1-methylpyrazole;4-tert-butyl-2-methylpyridine;4-tert-butyl-2-methyl-1,3-thiazole;5-tert-butyl-1H-pyrazole;5-tert-butyl-1H-pyridin-2-one;5-tert-butyl-1,3-thiazole;4-tert-butyl-1,3,5-trimethylpyrazole;3,3-dimethylbut-1-ene;2,2,3-trimethylbutane?
The InChIKey is MLLHMEQLBAEQIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16.C10H18N2.C10H15N.C10H14.2C9H16N2.C9H13NO.C8H14N2.C8H13NS.C7H12N2.C7H11NS.C7H16.C6H12/c1-9-6-5-7-10(8-9)11(2,3)4;1-7-9(10(3,4)5)8(2)12(6)11-7;1-8-7-9(5-6-11-8)10(2,3)4;1-10(2,3)9-7-5-4-6-8-9;1-7-10-6-8(11(7)5)9(2,3)4;1-7-8(9(2,3)4)6-10-11(7)5;1-9(2,3)7-4-5-8(11)10-6-7;1-8(2,3)7-5-6-10(4)9-7;1-6-9-7(5-10-6)8(2,3)4;1-7(2,3)6-4-5-8-9-6;1-7(2,3)6-4-8-5-9-6;1-6(2)7(3,4)5;1-5-6(2,3)4/h5,7-8H,1,6H2,2-4H3;1-6H3;5-7H,1-4H3;4-8H,1-3H3;2*6H,1-5H3;4-6H,1-3H3,(H,10,11);5-6H,1-4H3;5H,1-4H3;4-5H,1-3H3,(H,8,9);4-5H,1-3H3;6H,1-5H3;5H,1H2,2-4H3.
What are the key properties of Tert-butylbenzene;5-tert-butyl-1,2-dimethylimidazole;4-tert-butyl-1,5-dimethylpyrazole;2-tert-butyl-6-methylidenecyclohexa-1,3-diene;3-tert-butyl-1-methylpyrazole;4-tert-butyl-2-methylpyridine;4-tert-butyl-2-methyl-1,3-thiazole;5-tert-butyl-1H-pyrazole;5-tert-butyl-1H-pyridin-2-one;5-tert-butyl-1,3-thiazole;4-tert-butyl-1,3,5-trimethylpyrazole;3,3-dimethylbut-1-ene;2,2,3-trimethylbutane?
Tert-butylbenzene;5-tert-butyl-1,2-dimethylimidazole;4-tert-butyl-1,5-dimethylpyrazole;2-tert-butyl-6-methylidenecyclohexa-1,3-diene;3-tert-butyl-1-methylpyrazole;4-tert-butyl-2-methylpyridine;4-tert-butyl-2-methyl-1,3-thiazole;5-tert-butyl-1H-pyrazole;5-tert-butyl-1H-pyridin-2-one;5-tert-butyl-1,3-thiazole;4-tert-butyl-1,3,5-trimethylpyrazole;3,3-dimethylbut-1-ene;2,2,3-trimethylbutane has a molecular weight of 1796.94 g/mol, XLogP of 30.73, 0 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for Tert-butylbenzene;5-tert-butyl-1,2-dimethylimidazole;4-tert-butyl-1,5-dimethylpyrazole;2-tert-butyl-6-methylidenecyclohexa-1,3-diene;3-tert-butyl-1-methylpyrazole;4-tert-butyl-2-methylpyridine;4-tert-butyl-2-methyl-1,3-thiazole;5-tert-butyl-1H-pyrazole;5-tert-butyl-1H-pyridin-2-one;5-tert-butyl-1,3-thiazole;4-tert-butyl-1,3,5-trimethylpyrazole;3,3-dimethylbut-1-ene;2,2,3-trimethylbutane is sourced from PubChem (CID 159600762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159600762 — identifiers, structure, computed properties (public domain)
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