tert-butylbenzene;2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;2-tert-butyl-3H-indole;5-tert-butyl-1H-pyrazole;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;4-tert-butyl-2H-triazole;2-propan-2-yl-3H-pyrrole

C91H128N12OS — CID 158267545

About tert-butylbenzene;2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;2-tert-butyl-3H-indole;5-tert-butyl-1H-pyrazole;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;4-tert-butyl-2H-triazole;2-propan-2-yl-3H-pyrrole

tert-butylbenzene;2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;2-tert-butyl-3H-indole;5-tert-butyl-1H-pyrazole;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;4-tert-butyl-2H-triazole;2-propan-2-yl-3H-pyrrole (PubChem CID 158267545) has the molecular formula C91H128N12OS and a molecular weight of 1438.17 g/mol. Its IUPAC name is tert-butylbenzene;2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;2-tert-butyl-3H-indole;5-tert-butyl-1H-pyrazole;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;4-tert-butyl-2H-triazole;2-propan-2-yl-3H-pyrrole.

Molecular Properties

• Compound Name: tert-butylbenzene;2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;2-tert-butyl-3H-indole;5-tert-butyl-1H-pyrazole;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;4-tert-butyl-2H-triazole;2-propan-2-yl-3H-pyrrole
• PubChem CID: 158267545
• Molecular Formula: C91H128N12OS
• Molecular Weight: 1438.17 g/mol
• Exact Mass: 1437.01
• IUPAC Name: tert-butylbenzene;2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;2-tert-butyl-3H-indole;5-tert-butyl-1H-pyrazole;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;4-tert-butyl-2H-triazole;2-propan-2-yl-3H-pyrrole
• SMILES: CC(C)(C)C1=Nc2ccccc2C1.CC(C)(C)c1ccccc1.CC(C)(C)c1ccccn1.CC(C)(C)c1cccnc1.CC(C)(C)c1ccn[nH]1.CC(C)(C)c1ccncc1.CC(C)(C)c1cn[nH]n1.CC(C)(C)c1nc2ccccc2o1.CC(C)(C)c1nc2ccccc2s1.CC(C)C1=NC=CC1
• InChI: InChI=1S/C12H15N.C11H13NO.C11H13NS.C10H14.3C9H13N.C7H12N2.C7H11N.C6H11N3/c1-12(2,3)11-8-9-6-4-5-7-10(9)13-11;2*1-11(2,3)10-12-8-6-4-5-7-9(8)13-10;1-10(2,3)9-7-5-4-6-8-9;1-9(2,3)8-4-6-10-7-5-8;1-9(2,3)8-5-4-6-10-7-8;1-9(2,3)8-6-4-5-7-10-8;1-7(2,3)6-4-5-8-9-6;1-6(2)7-4-3-5-8-7;1-6(2,3)5-4-7-9-8-5/h4-7H,8H2,1-3H3;2*4-7H,1-3H3;4-8H,1-3H3;3*4-7H,1-3H3;4-5H,1-3H3,(H,8,9);3,5-6H,4H2,1-2H3;4H,1-3H3,(H,7,8,9)
• InChIKey: GIQDIZXCNMCTAA-UHFFFAOYSA-N
• XLogP: 25.01
• TPSA: 172.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 1
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1438.17
LogP ≤ 5	25.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of tert-butylbenzene;2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;2-tert-butyl-3H-indole;5-tert-butyl-1H-pyrazole;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;4-tert-butyl-2H-triazole;2-propan-2-yl-3H-pyrrole?

The IUPAC name of tert-butylbenzene;2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;2-tert-butyl-3H-indole;5-tert-butyl-1H-pyrazole;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;4-tert-butyl-2H-triazole;2-propan-2-yl-3H-pyrrole (CID 158267545) is tert-butylbenzene;2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;2-tert-butyl-3H-indole;5-tert-butyl-1H-pyrazole;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;4-tert-butyl-2H-triazole;2-propan-2-yl-3H-pyrrole.

What is the SMILES notation for tert-butylbenzene;2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;2-tert-butyl-3H-indole;5-tert-butyl-1H-pyrazole;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;4-tert-butyl-2H-triazole;2-propan-2-yl-3H-pyrrole?

The canonical SMILES for tert-butylbenzene;2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;2-tert-butyl-3H-indole;5-tert-butyl-1H-pyrazole;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;4-tert-butyl-2H-triazole;2-propan-2-yl-3H-pyrrole is CC(C)(C)C1=Nc2ccccc2C1.CC(C)(C)c1ccccc1.CC(C)(C)c1ccccn1.CC(C)(C)c1cccnc1.CC(C)(C)c1ccn[nH]1.CC(C)(C)c1ccncc1.CC(C)(C)c1cn[nH]n1.CC(C)(C)c1nc2ccccc2o1.CC(C)(C)c1nc2ccccc2s1.CC(C)C1=NC=CC1.

What is the InChIKey of tert-butylbenzene;2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;2-tert-butyl-3H-indole;5-tert-butyl-1H-pyrazole;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;4-tert-butyl-2H-triazole;2-propan-2-yl-3H-pyrrole?

The InChIKey is GIQDIZXCNMCTAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N.C11H13NO.C11H13NS.C10H14.3C9H13N.C7H12N2.C7H11N.C6H11N3/c1-12(2,3)11-8-9-6-4-5-7-10(9)13-11;2*1-11(2,3)10-12-8-6-4-5-7-9(8)13-10;1-10(2,3)9-7-5-4-6-8-9;1-9(2,3)8-4-6-10-7-5-8;1-9(2,3)8-5-4-6-10-7-8;1-9(2,3)8-6-4-5-7-10-8;1-7(2,3)6-4-5-8-9-6;1-6(2)7-4-3-5-8-7;1-6(2,3)5-4-7-9-8-5/h4-7H,8H2,1-3H3;2*4-7H,1-3H3;4-8H,1-3H3;3*4-7H,1-3H3;4-5H,1-3H3,(H,8,9);3,5-6H,4H2,1-2H3;4H,1-3H3,(H,7,8,9).

What are the key properties of tert-butylbenzene;2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;2-tert-butyl-3H-indole;5-tert-butyl-1H-pyrazole;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;4-tert-butyl-2H-triazole;2-propan-2-yl-3H-pyrrole?

tert-butylbenzene;2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;2-tert-butyl-3H-indole;5-tert-butyl-1H-pyrazole;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;4-tert-butyl-2H-triazole;2-propan-2-yl-3H-pyrrole has a molecular weight of 1438.17 g/mol, XLogP of 25.01, 1 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butylbenzene;2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;2-tert-butyl-3H-indole;5-tert-butyl-1H-pyrazole;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;4-tert-butyl-2H-triazole;2-propan-2-yl-3H-pyrrole is sourced from PubChem (CID 158267545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).