2-tert-butylfuran;1-tert-butylimidazole;2-tert-butyl-1H-pyrrole;2-tert-butylthiophene;3-propan-2-ylpyridine;4-propan-2-ylpyridine

C47H71N5OS — CID 157417542

About 2-tert-butylfuran;1-tert-butylimidazole;2-tert-butyl-1H-pyrrole;2-tert-butylthiophene;3-propan-2-ylpyridine;4-propan-2-ylpyridine

2-tert-butylfuran;1-tert-butylimidazole;2-tert-butyl-1H-pyrrole;2-tert-butylthiophene;3-propan-2-ylpyridine;4-propan-2-ylpyridine (PubChem CID 157417542) has the molecular formula C47H71N5OS and a molecular weight of 754.19 g/mol. Its IUPAC name is 2-tert-butylfuran;1-tert-butylimidazole;2-tert-butyl-1H-pyrrole;2-tert-butylthiophene;3-propan-2-ylpyridine;4-propan-2-ylpyridine.

Molecular Properties

• Compound Name: 2-tert-butylfuran;1-tert-butylimidazole;2-tert-butyl-1H-pyrrole;2-tert-butylthiophene;3-propan-2-ylpyridine;4-propan-2-ylpyridine
• PubChem CID: 157417542
• Molecular Formula: C47H71N5OS
• Molecular Weight: 754.19 g/mol
• Exact Mass: 753.54
• IUPAC Name: 2-tert-butylfuran;1-tert-butylimidazole;2-tert-butyl-1H-pyrrole;2-tert-butylthiophene;3-propan-2-ylpyridine;4-propan-2-ylpyridine
• SMILES: CC(C)(C)c1ccc[nH]1.CC(C)(C)c1ccco1.CC(C)(C)c1cccs1.CC(C)(C)n1ccnc1.CC(C)c1cccnc1.CC(C)c1ccncc1
• InChI: InChI=1S/C8H13N.2C8H11N.C8H12O.C8H12S.C7H12N2/c1-8(2,3)7-5-4-6-9-7;1-7(2)8-3-5-9-6-4-8;1-7(2)8-4-3-5-9-6-8;2*1-8(2,3)7-5-4-6-9-7;1-7(2,3)9-5-4-8-6-9/h4-6,9H,1-3H3;2*3-7H,1-2H3;3*4-6H,1-3H3
• InChIKey: BPAKGHNSHDUWFU-UHFFFAOYSA-N
• XLogP: 13.98
• TPSA: 72.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	754.19
LogP ≤ 5	13.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-tert-butylfuran;1-tert-butylimidazole;2-tert-butyl-1H-pyrrole;2-tert-butylthiophene;3-propan-2-ylpyridine;4-propan-2-ylpyridine?

The IUPAC name of 2-tert-butylfuran;1-tert-butylimidazole;2-tert-butyl-1H-pyrrole;2-tert-butylthiophene;3-propan-2-ylpyridine;4-propan-2-ylpyridine (CID 157417542) is 2-tert-butylfuran;1-tert-butylimidazole;2-tert-butyl-1H-pyrrole;2-tert-butylthiophene;3-propan-2-ylpyridine;4-propan-2-ylpyridine.

What is the SMILES notation for 2-tert-butylfuran;1-tert-butylimidazole;2-tert-butyl-1H-pyrrole;2-tert-butylthiophene;3-propan-2-ylpyridine;4-propan-2-ylpyridine?

The canonical SMILES for 2-tert-butylfuran;1-tert-butylimidazole;2-tert-butyl-1H-pyrrole;2-tert-butylthiophene;3-propan-2-ylpyridine;4-propan-2-ylpyridine is CC(C)(C)c1ccc[nH]1.CC(C)(C)c1ccco1.CC(C)(C)c1cccs1.CC(C)(C)n1ccnc1.CC(C)c1cccnc1.CC(C)c1ccncc1.

What is the InChIKey of 2-tert-butylfuran;1-tert-butylimidazole;2-tert-butyl-1H-pyrrole;2-tert-butylthiophene;3-propan-2-ylpyridine;4-propan-2-ylpyridine?

The InChIKey is BPAKGHNSHDUWFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N.2C8H11N.C8H12O.C8H12S.C7H12N2/c1-8(2,3)7-5-4-6-9-7;1-7(2)8-3-5-9-6-4-8;1-7(2)8-4-3-5-9-6-8;2*1-8(2,3)7-5-4-6-9-7;1-7(2,3)9-5-4-8-6-9/h4-6,9H,1-3H3;2*3-7H,1-2H3;3*4-6H,1-3H3.

What are the key properties of 2-tert-butylfuran;1-tert-butylimidazole;2-tert-butyl-1H-pyrrole;2-tert-butylthiophene;3-propan-2-ylpyridine;4-propan-2-ylpyridine?

2-tert-butylfuran;1-tert-butylimidazole;2-tert-butyl-1H-pyrrole;2-tert-butylthiophene;3-propan-2-ylpyridine;4-propan-2-ylpyridine has a molecular weight of 754.19 g/mol, XLogP of 13.98, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butylfuran;1-tert-butylimidazole;2-tert-butyl-1H-pyrrole;2-tert-butylthiophene;3-propan-2-ylpyridine;4-propan-2-ylpyridine is sourced from PubChem (CID 157417542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).