Tert-butylbenzene;5-tert-butyl-1H-imidazole;3-tert-butyl-1,2-oxazole;3-tert-butyl-4H-pyrazole;5-tert-butyl-1H-pyrazole;tris(2-tert-butylpyridine);4-tert-butylpyridine;4-tert-butylpyrimidine;bis(2-tert-butyl-3H-pyrrole);5-tert-butyl-2H-tetrazole;2-tert-butyl-1,3-thiazole;4-tert-butyl-1,3-thiazole;5-tert-butyl-1,3-thiazole;methane

C₁₂₅H₁₉₈N₂₂OS₃ — CID 159987976

About Tert-butylbenzene;5-tert-butyl-1H-imidazole;3-tert-butyl-1,2-oxazole;3-tert-butyl-4H-pyrazole;5-tert-butyl-1H-pyrazole;tris(2-tert-butylpyridine);4-tert-butylpyridine;4-tert-butylpyrimidine;bis(2-tert-butyl-3H-pyrrole);5-tert-butyl-2H-tetrazole;2-tert-butyl-1,3-thiazole;4-tert-butyl-1,3-thiazole;5-tert-butyl-1,3-thiazole;methane

Tert-butylbenzene;5-tert-butyl-1H-imidazole;3-tert-butyl-1,2-oxazole;3-tert-butyl-4H-pyrazole;5-tert-butyl-1H-pyrazole;tris(2-tert-butylpyridine);4-tert-butylpyridine;4-tert-butylpyrimidine;bis(2-tert-butyl-3H-pyrrole);5-tert-butyl-2H-tetrazole;2-tert-butyl-1,3-thiazole;4-tert-butyl-1,3-thiazole;5-tert-butyl-1,3-thiazole;methane (PubChem CID 159987976) has the molecular formula C₁₂₅H₁₉₈N₂₂OS₃ and a molecular weight of 2121.31 g/mol. Its IUPAC name is tert-butylbenzene;5-tert-butyl-1H-imidazole;3-tert-butyl-1,2-oxazole;3-tert-butyl-4H-pyrazole;5-tert-butyl-1H-pyrazole;tris(2-tert-butylpyridine);4-tert-butylpyridine;4-tert-butylpyrimidine;bis(2-tert-butyl-3H-pyrrole);5-tert-butyl-2H-tetrazole;2-tert-butyl-1,3-thiazole;4-tert-butyl-1,3-thiazole;5-tert-butyl-1,3-thiazole;methane.

Molecular Properties

• Compound Name: Tert-butylbenzene;5-tert-butyl-1H-imidazole;3-tert-butyl-1,2-oxazole;3-tert-butyl-4H-pyrazole;5-tert-butyl-1H-pyrazole;tris(2-tert-butylpyridine);4-tert-butylpyridine;4-tert-butylpyrimidine;bis(2-tert-butyl-3H-pyrrole);5-tert-butyl-2H-tetrazole;2-tert-butyl-1,3-thiazole;4-tert-butyl-1,3-thiazole;5-tert-butyl-1,3-thiazole;methane
• PubChem CID: 159987976
• Molecular Formula: C₁₂₅H₁₉₈N₂₂OS₃
• Molecular Weight: 2121.31 g/mol
• Exact Mass: 2119.53
• IUPAC Name: tert-butylbenzene;5-tert-butyl-1H-imidazole;3-tert-butyl-1,2-oxazole;3-tert-butyl-4H-pyrazole;5-tert-butyl-1H-pyrazole;tris(2-tert-butylpyridine);4-tert-butylpyridine;4-tert-butylpyrimidine;bis(2-tert-butyl-3H-pyrrole);5-tert-butyl-2H-tetrazole;2-tert-butyl-1,3-thiazole;4-tert-butyl-1,3-thiazole;5-tert-butyl-1,3-thiazole;methane
• SMILES: C.CC(C)(C)C1=NC=CC1.CC(C)(C)C1=NC=CC1.CC(C)(C)C1=NN=CC1.CC(C)(C)c1ccccc1.CC(C)(C)c1ccccn1.CC(C)(C)c1ccccn1.CC(C)(C)c1ccccn1.CC(C)(C)c1ccn[nH]1.CC(C)(C)c1ccncc1.CC(C)(C)c1ccncn1.CC(C)(C)c1ccon1.CC(C)(C)c1cnc[nH]1.CC(C)(C)c1cncs1.CC(C)(C)c1cscn1.CC(C)(C)c1nccs1.CC(C)(C)c1nn[nH]n1
• InChI: InChI=1S/C10H14.4C9H13N.C8H12N2.2C8H13N.3C7H12N2.C7H11NO.3C7H11NS.C5H10N4.CH4/c1-10(2,3)9-7-5-4-6-8-9;1-9(2,3)8-4-6-10-7-5-8;3*1-9(2,3)8-6-4-5-7-10-8;1-8(2,3)7-4-5-9-6-10-7;2*1-8(2,3)7-5-4-6-9-7;1-7(2,3)6-4-8-5-9-6;2*1-7(2,3)6-4-5-8-9-6;1-7(2,3)6-4-5-9-8-6;1-7(2,3)6-4-9-5-8-6;1-7(2,3)6-4-8-5-9-6;1-7(2,3)6-8-4-5-9-6;1-5(2,3)4-6-8-9-7-4;/h4-8H,1-3H3;4*4-7H,1-3H3;4-6H,1-3H3;2*4,6H,5H2,1-3H3;4-5H,1-3H3,(H,8,9);5H,4H2,1-3H3;4-5H,1-3H3,(H,8,9);4*4-5H,1-3H3;1-3H3,(H,6,7,8,9);1H4
• InChIKey: OGOPZSROQCYBEE-UHFFFAOYSA-N
• XLogP: 34.76
• TPSA: 303.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 23
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2121.31
LogP ≤ 5	34.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	23

Frequently Asked Questions

What is the IUPAC name of Tert-butylbenzene;5-tert-butyl-1H-imidazole;3-tert-butyl-1,2-oxazole;3-tert-butyl-4H-pyrazole;5-tert-butyl-1H-pyrazole;tris(2-tert-butylpyridine);4-tert-butylpyridine;4-tert-butylpyrimidine;bis(2-tert-butyl-3H-pyrrole);5-tert-butyl-2H-tetrazole;2-tert-butyl-1,3-thiazole;4-tert-butyl-1,3-thiazole;5-tert-butyl-1,3-thiazole;methane?

The IUPAC name of Tert-butylbenzene;5-tert-butyl-1H-imidazole;3-tert-butyl-1,2-oxazole;3-tert-butyl-4H-pyrazole;5-tert-butyl-1H-pyrazole;tris(2-tert-butylpyridine);4-tert-butylpyridine;4-tert-butylpyrimidine;bis(2-tert-butyl-3H-pyrrole);5-tert-butyl-2H-tetrazole;2-tert-butyl-1,3-thiazole;4-tert-butyl-1,3-thiazole;5-tert-butyl-1,3-thiazole;methane (CID 159987976) is tert-butylbenzene;5-tert-butyl-1H-imidazole;3-tert-butyl-1,2-oxazole;3-tert-butyl-4H-pyrazole;5-tert-butyl-1H-pyrazole;tris(2-tert-butylpyridine);4-tert-butylpyridine;4-tert-butylpyrimidine;bis(2-tert-butyl-3H-pyrrole);5-tert-butyl-2H-tetrazole;2-tert-butyl-1,3-thiazole;4-tert-butyl-1,3-thiazole;5-tert-butyl-1,3-thiazole;methane.

What is the SMILES notation for Tert-butylbenzene;5-tert-butyl-1H-imidazole;3-tert-butyl-1,2-oxazole;3-tert-butyl-4H-pyrazole;5-tert-butyl-1H-pyrazole;tris(2-tert-butylpyridine);4-tert-butylpyridine;4-tert-butylpyrimidine;bis(2-tert-butyl-3H-pyrrole);5-tert-butyl-2H-tetrazole;2-tert-butyl-1,3-thiazole;4-tert-butyl-1,3-thiazole;5-tert-butyl-1,3-thiazole;methane?

The canonical SMILES for Tert-butylbenzene;5-tert-butyl-1H-imidazole;3-tert-butyl-1,2-oxazole;3-tert-butyl-4H-pyrazole;5-tert-butyl-1H-pyrazole;tris(2-tert-butylpyridine);4-tert-butylpyridine;4-tert-butylpyrimidine;bis(2-tert-butyl-3H-pyrrole);5-tert-butyl-2H-tetrazole;2-tert-butyl-1,3-thiazole;4-tert-butyl-1,3-thiazole;5-tert-butyl-1,3-thiazole;methane is C.CC(C)(C)C1=NC=CC1.CC(C)(C)C1=NC=CC1.CC(C)(C)C1=NN=CC1.CC(C)(C)c1ccccc1.CC(C)(C)c1ccccn1.CC(C)(C)c1ccccn1.CC(C)(C)c1ccccn1.CC(C)(C)c1ccn[nH]1.CC(C)(C)c1ccncc1.CC(C)(C)c1ccncn1.CC(C)(C)c1ccon1.CC(C)(C)c1cnc[nH]1.CC(C)(C)c1cncs1.CC(C)(C)c1cscn1.CC(C)(C)c1nccs1.CC(C)(C)c1nn[nH]n1.

What is the InChIKey of Tert-butylbenzene;5-tert-butyl-1H-imidazole;3-tert-butyl-1,2-oxazole;3-tert-butyl-4H-pyrazole;5-tert-butyl-1H-pyrazole;tris(2-tert-butylpyridine);4-tert-butylpyridine;4-tert-butylpyrimidine;bis(2-tert-butyl-3H-pyrrole);5-tert-butyl-2H-tetrazole;2-tert-butyl-1,3-thiazole;4-tert-butyl-1,3-thiazole;5-tert-butyl-1,3-thiazole;methane?

The InChIKey is OGOPZSROQCYBEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14.4C9H13N.C8H12N2.2C8H13N.3C7H12N2.C7H11NO.3C7H11NS.C5H10N4.CH4/c1-10(2,3)9-7-5-4-6-8-9;1-9(2,3)8-4-6-10-7-5-8;3*1-9(2,3)8-6-4-5-7-10-8;1-8(2,3)7-4-5-9-6-10-7;2*1-8(2,3)7-5-4-6-9-7;1-7(2,3)6-4-8-5-9-6;2*1-7(2,3)6-4-5-8-9-6;1-7(2,3)6-4-5-9-8-6;1-7(2,3)6-4-9-5-8-6;1-7(2,3)6-4-8-5-9-6;1-7(2,3)6-8-4-5-9-6;1-5(2,3)4-6-8-9-7-4;/h4-8H,1-3H3;4*4-7H,1-3H3;4-6H,1-3H3;2*4,6H,5H2,1-3H3;4-5H,1-3H3,(H,8,9);5H,4H2,1-3H3;4-5H,1-3H3,(H,8,9);4*4-5H,1-3H3;1-3H3,(H,6,7,8,9);1H4.

What are the key properties of Tert-butylbenzene;5-tert-butyl-1H-imidazole;3-tert-butyl-1,2-oxazole;3-tert-butyl-4H-pyrazole;5-tert-butyl-1H-pyrazole;tris(2-tert-butylpyridine);4-tert-butylpyridine;4-tert-butylpyrimidine;bis(2-tert-butyl-3H-pyrrole);5-tert-butyl-2H-tetrazole;2-tert-butyl-1,3-thiazole;4-tert-butyl-1,3-thiazole;5-tert-butyl-1,3-thiazole;methane?

Tert-butylbenzene;5-tert-butyl-1H-imidazole;3-tert-butyl-1,2-oxazole;3-tert-butyl-4H-pyrazole;5-tert-butyl-1H-pyrazole;tris(2-tert-butylpyridine);4-tert-butylpyridine;4-tert-butylpyrimidine;bis(2-tert-butyl-3H-pyrrole);5-tert-butyl-2H-tetrazole;2-tert-butyl-1,3-thiazole;4-tert-butyl-1,3-thiazole;5-tert-butyl-1,3-thiazole;methane has a molecular weight of 2121.31 g/mol, XLogP of 34.76, 0 rotatable bonds, 3 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butylbenzene;5-tert-butyl-1H-imidazole;3-tert-butyl-1,2-oxazole;3-tert-butyl-4H-pyrazole;5-tert-butyl-1H-pyrazole;tris(2-tert-butylpyridine);4-tert-butylpyridine;4-tert-butylpyrimidine;bis(2-tert-butyl-3H-pyrrole);5-tert-butyl-2H-tetrazole;2-tert-butyl-1,3-thiazole;4-tert-butyl-1,3-thiazole;5-tert-butyl-1,3-thiazole;methane is sourced from PubChem (CID 159987976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159987976 — identifiers, structure, computed properties (public domain)

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