tert-butylbenzene;1-tert-butylcyclopenta-1,3-diene;tris(2-tert-butylcyclopenta-1,3-diene);bis(2-tert-butylfuran);3-tert-butyl-1,2-oxazole;4-tert-butyl-1,2-oxazole;2-tert-butylpyridine;5-tert-butyl-3H-pyrrole;2-tert-butylthiophene

C101H154N4O4S — CID 158273706

About tert-butylbenzene;1-tert-butylcyclopenta-1,3-diene;tris(2-tert-butylcyclopenta-1,3-diene);bis(2-tert-butylfuran);3-tert-butyl-1,2-oxazole;4-tert-butyl-1,2-oxazole;2-tert-butylpyridine;5-tert-butyl-3H-pyrrole;2-tert-butylthiophene

tert-butylbenzene;1-tert-butylcyclopenta-1,3-diene;tris(2-tert-butylcyclopenta-1,3-diene);bis(2-tert-butylfuran);3-tert-butyl-1,2-oxazole;4-tert-butyl-1,2-oxazole;2-tert-butylpyridine;5-tert-butyl-3H-pyrrole;2-tert-butylthiophene (PubChem CID 158273706) has the molecular formula C101H154N4O4S and a molecular weight of 1520.43 g/mol. Its IUPAC name is tert-butylbenzene;1-tert-butylcyclopenta-1,3-diene;tris(2-tert-butylcyclopenta-1,3-diene);bis(2-tert-butylfuran);3-tert-butyl-1,2-oxazole;4-tert-butyl-1,2-oxazole;2-tert-butylpyridine;5-tert-butyl-3H-pyrrole;2-tert-butylthiophene.

Molecular Properties

• Compound Name: tert-butylbenzene;1-tert-butylcyclopenta-1,3-diene;tris(2-tert-butylcyclopenta-1,3-diene);bis(2-tert-butylfuran);3-tert-butyl-1,2-oxazole;4-tert-butyl-1,2-oxazole;2-tert-butylpyridine;5-tert-butyl-3H-pyrrole;2-tert-butylthiophene
• PubChem CID: 158273706
• Molecular Formula: C101H154N4O4S
• Molecular Weight: 1520.43 g/mol
• Exact Mass: 1519.17
• IUPAC Name: tert-butylbenzene;1-tert-butylcyclopenta-1,3-diene;tris(2-tert-butylcyclopenta-1,3-diene);bis(2-tert-butylfuran);3-tert-butyl-1,2-oxazole;4-tert-butyl-1,2-oxazole;2-tert-butylpyridine;5-tert-butyl-3H-pyrrole;2-tert-butylthiophene
• SMILES: CC(C)(C)C1=CC=CC1.CC(C)(C)C1=CCC=C1.CC(C)(C)C1=CCC=C1.CC(C)(C)C1=CCC=C1.CC(C)(C)C1=CCC=N1.CC(C)(C)c1ccccc1.CC(C)(C)c1ccccn1.CC(C)(C)c1ccco1.CC(C)(C)c1ccco1.CC(C)(C)c1cccs1.CC(C)(C)c1ccon1.CC(C)(C)c1cnoc1
• InChI: InChI=1S/C10H14.C9H13N.4C9H14.C8H13N.2C8H12O.C8H12S.2C7H11NO/c1-10(2,3)9-7-5-4-6-8-9;1-9(2,3)8-6-4-5-7-10-8;4*1-9(2,3)8-6-4-5-7-8;4*1-8(2,3)7-5-4-6-9-7;1-7(2,3)6-4-8-9-5-6;1-7(2,3)6-4-5-9-8-6/h4-8H,1-3H3;4-7H,1-3H3;3*4,6-7H,5H2,1-3H3;4-6H,7H2,1-3H3;5-6H,4H2,1-3H3;3*4-6H,1-3H3;2*4-5H,1-3H3
• InChIKey: GJIRSWXYBOIIQR-UHFFFAOYSA-N
• XLogP: 31.57
• TPSA: 103.59 Ų
• H-Bond Acceptors: 9
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1520.43
LogP ≤ 5	31.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butylbenzene;1-tert-butylcyclopenta-1,3-diene;tris(2-tert-butylcyclopenta-1,3-diene);bis(2-tert-butylfuran);3-tert-butyl-1,2-oxazole;4-tert-butyl-1,2-oxazole;2-tert-butylpyridine;5-tert-butyl-3H-pyrrole;2-tert-butylthiophene?

The IUPAC name of tert-butylbenzene;1-tert-butylcyclopenta-1,3-diene;tris(2-tert-butylcyclopenta-1,3-diene);bis(2-tert-butylfuran);3-tert-butyl-1,2-oxazole;4-tert-butyl-1,2-oxazole;2-tert-butylpyridine;5-tert-butyl-3H-pyrrole;2-tert-butylthiophene (CID 158273706) is tert-butylbenzene;1-tert-butylcyclopenta-1,3-diene;tris(2-tert-butylcyclopenta-1,3-diene);bis(2-tert-butylfuran);3-tert-butyl-1,2-oxazole;4-tert-butyl-1,2-oxazole;2-tert-butylpyridine;5-tert-butyl-3H-pyrrole;2-tert-butylthiophene.

What is the SMILES notation for tert-butylbenzene;1-tert-butylcyclopenta-1,3-diene;tris(2-tert-butylcyclopenta-1,3-diene);bis(2-tert-butylfuran);3-tert-butyl-1,2-oxazole;4-tert-butyl-1,2-oxazole;2-tert-butylpyridine;5-tert-butyl-3H-pyrrole;2-tert-butylthiophene?

The canonical SMILES for tert-butylbenzene;1-tert-butylcyclopenta-1,3-diene;tris(2-tert-butylcyclopenta-1,3-diene);bis(2-tert-butylfuran);3-tert-butyl-1,2-oxazole;4-tert-butyl-1,2-oxazole;2-tert-butylpyridine;5-tert-butyl-3H-pyrrole;2-tert-butylthiophene is CC(C)(C)C1=CC=CC1.CC(C)(C)C1=CCC=C1.CC(C)(C)C1=CCC=C1.CC(C)(C)C1=CCC=C1.CC(C)(C)C1=CCC=N1.CC(C)(C)c1ccccc1.CC(C)(C)c1ccccn1.CC(C)(C)c1ccco1.CC(C)(C)c1ccco1.CC(C)(C)c1cccs1.CC(C)(C)c1ccon1.CC(C)(C)c1cnoc1.

What is the InChIKey of tert-butylbenzene;1-tert-butylcyclopenta-1,3-diene;tris(2-tert-butylcyclopenta-1,3-diene);bis(2-tert-butylfuran);3-tert-butyl-1,2-oxazole;4-tert-butyl-1,2-oxazole;2-tert-butylpyridine;5-tert-butyl-3H-pyrrole;2-tert-butylthiophene?

The InChIKey is GJIRSWXYBOIIQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14.C9H13N.4C9H14.C8H13N.2C8H12O.C8H12S.2C7H11NO/c1-10(2,3)9-7-5-4-6-8-9;1-9(2,3)8-6-4-5-7-10-8;4*1-9(2,3)8-6-4-5-7-8;4*1-8(2,3)7-5-4-6-9-7;1-7(2,3)6-4-8-9-5-6;1-7(2,3)6-4-5-9-8-6/h4-8H,1-3H3;4-7H,1-3H3;3*4,6-7H,5H2,1-3H3;4-6H,7H2,1-3H3;5-6H,4H2,1-3H3;3*4-6H,1-3H3;2*4-5H,1-3H3.

What are the key properties of tert-butylbenzene;1-tert-butylcyclopenta-1,3-diene;tris(2-tert-butylcyclopenta-1,3-diene);bis(2-tert-butylfuran);3-tert-butyl-1,2-oxazole;4-tert-butyl-1,2-oxazole;2-tert-butylpyridine;5-tert-butyl-3H-pyrrole;2-tert-butylthiophene?

tert-butylbenzene;1-tert-butylcyclopenta-1,3-diene;tris(2-tert-butylcyclopenta-1,3-diene);bis(2-tert-butylfuran);3-tert-butyl-1,2-oxazole;4-tert-butyl-1,2-oxazole;2-tert-butylpyridine;5-tert-butyl-3H-pyrrole;2-tert-butylthiophene has a molecular weight of 1520.43 g/mol, XLogP of 31.57, 0 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butylbenzene;1-tert-butylcyclopenta-1,3-diene;tris(2-tert-butylcyclopenta-1,3-diene);bis(2-tert-butylfuran);3-tert-butyl-1,2-oxazole;4-tert-butyl-1,2-oxazole;2-tert-butylpyridine;5-tert-butyl-3H-pyrrole;2-tert-butylthiophene is sourced from PubChem (CID 158273706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).