2-tert-butyl-2H-furan-5-one;5-tert-butyl-2-methyl-1H-imidazole;3-tert-butyl-5-methyl-1H-pyrazole;2-tert-butyl-4-methylpyrimidine;4-tert-butyl-2-methylpyrimidine;4-tert-butyl-6-methylpyrimidine;bis(4-tert-butyl-5-methyl-2H-pyrrole)

C69H112N12O2 — CID 159920685

About 2-tert-butyl-2H-furan-5-one;5-tert-butyl-2-methyl-1H-imidazole;3-tert-butyl-5-methyl-1H-pyrazole;2-tert-butyl-4-methylpyrimidine;4-tert-butyl-2-methylpyrimidine;4-tert-butyl-6-methylpyrimidine;bis(4-tert-butyl-5-methyl-2H-pyrrole)

2-tert-butyl-2H-furan-5-one;5-tert-butyl-2-methyl-1H-imidazole;3-tert-butyl-5-methyl-1H-pyrazole;2-tert-butyl-4-methylpyrimidine;4-tert-butyl-2-methylpyrimidine;4-tert-butyl-6-methylpyrimidine;bis(4-tert-butyl-5-methyl-2H-pyrrole) (PubChem CID 159920685) has the molecular formula C69H112N12O2 and a molecular weight of 1141.74 g/mol. Its IUPAC name is 2-tert-butyl-2H-furan-5-one;5-tert-butyl-2-methyl-1H-imidazole;3-tert-butyl-5-methyl-1H-pyrazole;2-tert-butyl-4-methylpyrimidine;4-tert-butyl-2-methylpyrimidine;4-tert-butyl-6-methylpyrimidine;bis(4-tert-butyl-5-methyl-2H-pyrrole).

Molecular Properties

• Compound Name: 2-tert-butyl-2H-furan-5-one;5-tert-butyl-2-methyl-1H-imidazole;3-tert-butyl-5-methyl-1H-pyrazole;2-tert-butyl-4-methylpyrimidine;4-tert-butyl-2-methylpyrimidine;4-tert-butyl-6-methylpyrimidine;bis(4-tert-butyl-5-methyl-2H-pyrrole)
• PubChem CID: 159920685
• Molecular Formula: C69H112N12O2
• Molecular Weight: 1141.74 g/mol
• Exact Mass: 1140.90
• IUPAC Name: 2-tert-butyl-2H-furan-5-one;5-tert-butyl-2-methyl-1H-imidazole;3-tert-butyl-5-methyl-1H-pyrazole;2-tert-butyl-4-methylpyrimidine;4-tert-butyl-2-methylpyrimidine;4-tert-butyl-6-methylpyrimidine;bis(4-tert-butyl-5-methyl-2H-pyrrole)
• SMILES: CC(C)(C)C1C=CC(=O)O1.CC1=NCC=C1C(C)(C)C.CC1=NCC=C1C(C)(C)C.Cc1cc(C(C)(C)C)n[nH]1.Cc1cc(C(C)(C)C)ncn1.Cc1ccnc(C(C)(C)C)n1.Cc1ncc(C(C)(C)C)[nH]1.Cc1nccc(C(C)(C)C)n1
• InChI: InChI=1S/3C9H14N2.2C9H15N.2C8H14N2.C8H12O2/c1-7-5-8(9(2,3)4)11-6-10-7;1-7-10-6-5-8(11-7)9(2,3)4;1-7-5-6-10-8(11-7)9(2,3)4;2*1-7-8(5-6-10-7)9(2,3)4;1-6-9-5-7(10-6)8(2,3)4;1-6-5-7(10-9-6)8(2,3)4;1-8(2,3)6-4-5-7(9)10-6/h3*5-6H,1-4H3;2*5H,6H2,1-4H3;2*5H,1-4H3,(H,9,10);4-6H,1-3H3
• InChIKey: NYIXITVZTYLILM-UHFFFAOYSA-N
• XLogP: 16.66
• TPSA: 185.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1141.74
LogP ≤ 5	16.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-2H-furan-5-one;5-tert-butyl-2-methyl-1H-imidazole;3-tert-butyl-5-methyl-1H-pyrazole;2-tert-butyl-4-methylpyrimidine;4-tert-butyl-2-methylpyrimidine;4-tert-butyl-6-methylpyrimidine;bis(4-tert-butyl-5-methyl-2H-pyrrole)?

The IUPAC name of 2-tert-butyl-2H-furan-5-one;5-tert-butyl-2-methyl-1H-imidazole;3-tert-butyl-5-methyl-1H-pyrazole;2-tert-butyl-4-methylpyrimidine;4-tert-butyl-2-methylpyrimidine;4-tert-butyl-6-methylpyrimidine;bis(4-tert-butyl-5-methyl-2H-pyrrole) (CID 159920685) is 2-tert-butyl-2H-furan-5-one;5-tert-butyl-2-methyl-1H-imidazole;3-tert-butyl-5-methyl-1H-pyrazole;2-tert-butyl-4-methylpyrimidine;4-tert-butyl-2-methylpyrimidine;4-tert-butyl-6-methylpyrimidine;bis(4-tert-butyl-5-methyl-2H-pyrrole).

What is the SMILES notation for 2-tert-butyl-2H-furan-5-one;5-tert-butyl-2-methyl-1H-imidazole;3-tert-butyl-5-methyl-1H-pyrazole;2-tert-butyl-4-methylpyrimidine;4-tert-butyl-2-methylpyrimidine;4-tert-butyl-6-methylpyrimidine;bis(4-tert-butyl-5-methyl-2H-pyrrole)?

The canonical SMILES for 2-tert-butyl-2H-furan-5-one;5-tert-butyl-2-methyl-1H-imidazole;3-tert-butyl-5-methyl-1H-pyrazole;2-tert-butyl-4-methylpyrimidine;4-tert-butyl-2-methylpyrimidine;4-tert-butyl-6-methylpyrimidine;bis(4-tert-butyl-5-methyl-2H-pyrrole) is CC(C)(C)C1C=CC(=O)O1.CC1=NCC=C1C(C)(C)C.CC1=NCC=C1C(C)(C)C.Cc1cc(C(C)(C)C)n[nH]1.Cc1cc(C(C)(C)C)ncn1.Cc1ccnc(C(C)(C)C)n1.Cc1ncc(C(C)(C)C)[nH]1.Cc1nccc(C(C)(C)C)n1.

What is the InChIKey of 2-tert-butyl-2H-furan-5-one;5-tert-butyl-2-methyl-1H-imidazole;3-tert-butyl-5-methyl-1H-pyrazole;2-tert-butyl-4-methylpyrimidine;4-tert-butyl-2-methylpyrimidine;4-tert-butyl-6-methylpyrimidine;bis(4-tert-butyl-5-methyl-2H-pyrrole)?

The InChIKey is NYIXITVZTYLILM-UHFFFAOYSA-N. The full InChI is InChI=1S/3C9H14N2.2C9H15N.2C8H14N2.C8H12O2/c1-7-5-8(9(2,3)4)11-6-10-7;1-7-10-6-5-8(11-7)9(2,3)4;1-7-5-6-10-8(11-7)9(2,3)4;2*1-7-8(5-6-10-7)9(2,3)4;1-6-9-5-7(10-6)8(2,3)4;1-6-5-7(10-9-6)8(2,3)4;1-8(2,3)6-4-5-7(9)10-6/h3*5-6H,1-4H3;2*5H,6H2,1-4H3;2*5H,1-4H3,(H,9,10);4-6H,1-3H3.

What are the key properties of 2-tert-butyl-2H-furan-5-one;5-tert-butyl-2-methyl-1H-imidazole;3-tert-butyl-5-methyl-1H-pyrazole;2-tert-butyl-4-methylpyrimidine;4-tert-butyl-2-methylpyrimidine;4-tert-butyl-6-methylpyrimidine;bis(4-tert-butyl-5-methyl-2H-pyrrole)?

2-tert-butyl-2H-furan-5-one;5-tert-butyl-2-methyl-1H-imidazole;3-tert-butyl-5-methyl-1H-pyrazole;2-tert-butyl-4-methylpyrimidine;4-tert-butyl-2-methylpyrimidine;4-tert-butyl-6-methylpyrimidine;bis(4-tert-butyl-5-methyl-2H-pyrrole) has a molecular weight of 1141.74 g/mol, XLogP of 16.66, 0 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butyl-2H-furan-5-one;5-tert-butyl-2-methyl-1H-imidazole;3-tert-butyl-5-methyl-1H-pyrazole;2-tert-butyl-4-methylpyrimidine;4-tert-butyl-2-methylpyrimidine;4-tert-butyl-6-methylpyrimidine;bis(4-tert-butyl-5-methyl-2H-pyrrole) is sourced from PubChem (CID 159920685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).