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

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
• 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).