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

C49H75N5OS — CID 159873031

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

2-tert-butylfuran;1-tert-butylimidazole;3-tert-butylpyridine;4-tert-butylpyridine;2-tert-butyl-1H-pyrrole;2-tert-butylthiophene (PubChem CID 159873031) has the molecular formula C49H75N5OS and a molecular weight of 782.24 g/mol. Its IUPAC name is 2-tert-butylfuran;1-tert-butylimidazole;3-tert-butylpyridine;4-tert-butylpyridine;2-tert-butyl-1H-pyrrole;2-tert-butylthiophene.

Molecular Properties

• Compound Name: 2-tert-butylfuran;1-tert-butylimidazole;3-tert-butylpyridine;4-tert-butylpyridine;2-tert-butyl-1H-pyrrole;2-tert-butylthiophene
• PubChem CID: 159873031
• Molecular Formula: C49H75N5OS
• Molecular Weight: 782.24 g/mol
• Exact Mass: 781.57
• IUPAC Name: 2-tert-butylfuran;1-tert-butylimidazole;3-tert-butylpyridine;4-tert-butylpyridine;2-tert-butyl-1H-pyrrole;2-tert-butylthiophene
• SMILES: CC(C)(C)c1ccc[nH]1.CC(C)(C)c1cccnc1.CC(C)(C)c1ccco1.CC(C)(C)c1cccs1.CC(C)(C)c1ccncc1.CC(C)(C)n1ccnc1
• InChI: InChI=1S/2C9H13N.C8H13N.C8H12O.C8H12S.C7H12N2/c1-9(2,3)8-4-6-10-7-5-8;1-9(2,3)8-5-4-6-10-7-8;3*1-8(2,3)7-5-4-6-9-7;1-7(2,3)9-5-4-8-6-9/h2*4-7H,1-3H3;4-6,9H,1-3H3;3*4-6H,1-3H3
• InChIKey: NSNZKSMEOIULGQ-UHFFFAOYSA-N
• XLogP: 14.33
• TPSA: 72.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	782.24
LogP ≤ 5	14.33
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;3-tert-butylpyridine;4-tert-butylpyridine;2-tert-butyl-1H-pyrrole;2-tert-butylthiophene?

The IUPAC name of 2-tert-butylfuran;1-tert-butylimidazole;3-tert-butylpyridine;4-tert-butylpyridine;2-tert-butyl-1H-pyrrole;2-tert-butylthiophene (CID 159873031) is 2-tert-butylfuran;1-tert-butylimidazole;3-tert-butylpyridine;4-tert-butylpyridine;2-tert-butyl-1H-pyrrole;2-tert-butylthiophene.

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

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

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

The InChIKey is NSNZKSMEOIULGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H13N.C8H13N.C8H12O.C8H12S.C7H12N2/c1-9(2,3)8-4-6-10-7-5-8;1-9(2,3)8-5-4-6-10-7-8;3*1-8(2,3)7-5-4-6-9-7;1-7(2,3)9-5-4-8-6-9/h2*4-7H,1-3H3;4-6,9H,1-3H3;3*4-6H,1-3H3.

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

2-tert-butylfuran;1-tert-butylimidazole;3-tert-butylpyridine;4-tert-butylpyridine;2-tert-butyl-1H-pyrrole;2-tert-butylthiophene has a molecular weight of 782.24 g/mol, XLogP of 14.33, 0 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;3-tert-butylpyridine;4-tert-butylpyridine;2-tert-butyl-1H-pyrrole;2-tert-butylthiophene is sourced from PubChem (CID 159873031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).