2-tert-butyl-2,3-dihydropyran-6-one;5-tert-butyl-2-ethynyl-1H-imidazole;4-tert-butyl-2-ethynyl-1,3-oxazole;4-tert-butyl-3-ethynyl-1,2-oxazole;5-tert-butyl-2-ethynyl-1,3-oxazole;2-tert-butyl-5-ethynyl-1H-pyrrole;3-tert-butyl-5-ethynyl-2H-pyrrole;bis(4-tert-butyl-5-ethynyl-2H-pyrrole)

C85H111N9O5 — CID 160525708

About 2-tert-butyl-2,3-dihydropyran-6-one;5-tert-butyl-2-ethynyl-1H-imidazole;4-tert-butyl-2-ethynyl-1,3-oxazole;4-tert-butyl-3-ethynyl-1,2-oxazole;5-tert-butyl-2-ethynyl-1,3-oxazole;2-tert-butyl-5-ethynyl-1H-pyrrole;3-tert-butyl-5-ethynyl-2H-pyrrole;bis(4-tert-butyl-5-ethynyl-2H-pyrrole)

2-tert-butyl-2,3-dihydropyran-6-one;5-tert-butyl-2-ethynyl-1H-imidazole;4-tert-butyl-2-ethynyl-1,3-oxazole;4-tert-butyl-3-ethynyl-1,2-oxazole;5-tert-butyl-2-ethynyl-1,3-oxazole;2-tert-butyl-5-ethynyl-1H-pyrrole;3-tert-butyl-5-ethynyl-2H-pyrrole;bis(4-tert-butyl-5-ethynyl-2H-pyrrole) (PubChem CID 160525708) has the molecular formula C85H111N9O5 and a molecular weight of 1338.88 g/mol. Its IUPAC name is 2-tert-butyl-2,3-dihydropyran-6-one;5-tert-butyl-2-ethynyl-1H-imidazole;4-tert-butyl-2-ethynyl-1,3-oxazole;4-tert-butyl-3-ethynyl-1,2-oxazole;5-tert-butyl-2-ethynyl-1,3-oxazole;2-tert-butyl-5-ethynyl-1H-pyrrole;3-tert-butyl-5-ethynyl-2H-pyrrole;bis(4-tert-butyl-5-ethynyl-2H-pyrrole).

Molecular Properties

• Compound Name: 2-tert-butyl-2,3-dihydropyran-6-one;5-tert-butyl-2-ethynyl-1H-imidazole;4-tert-butyl-2-ethynyl-1,3-oxazole;4-tert-butyl-3-ethynyl-1,2-oxazole;5-tert-butyl-2-ethynyl-1,3-oxazole;2-tert-butyl-5-ethynyl-1H-pyrrole;3-tert-butyl-5-ethynyl-2H-pyrrole;bis(4-tert-butyl-5-ethynyl-2H-pyrrole)
• PubChem CID: 160525708
• Molecular Formula: C85H111N9O5
• Molecular Weight: 1338.88 g/mol
• Exact Mass: 1337.87
• IUPAC Name: 2-tert-butyl-2,3-dihydropyran-6-one;5-tert-butyl-2-ethynyl-1H-imidazole;4-tert-butyl-2-ethynyl-1,3-oxazole;4-tert-butyl-3-ethynyl-1,2-oxazole;5-tert-butyl-2-ethynyl-1,3-oxazole;2-tert-butyl-5-ethynyl-1H-pyrrole;3-tert-butyl-5-ethynyl-2H-pyrrole;bis(4-tert-butyl-5-ethynyl-2H-pyrrole)
• SMILES: C#CC1=NCC(C(C)(C)C)=C1.C#CC1=NCC=C1C(C)(C)C.C#CC1=NCC=C1C(C)(C)C.C#Cc1ccc(C(C)(C)C)[nH]1.C#Cc1nc(C(C)(C)C)co1.C#Cc1ncc(C(C)(C)C)[nH]1.C#Cc1ncc(C(C)(C)C)o1.C#Cc1nocc1C(C)(C)C.CC(C)(C)C1CC=CC(=O)O1
• InChI: InChI=1S/4C10H13N.C9H12N2.3C9H11NO.C9H14O2/c1-5-9-6-8(7-11-9)10(2,3)4;2*1-5-9-8(6-7-11-9)10(2,3)4;1-5-8-6-7-9(11-8)10(2,3)4;1-5-8-10-6-7(11-8)9(2,3)4;1-5-8-10-7(6-11-8)9(2,3)4;1-5-8-10-6-7(11-8)9(2,3)4;1-5-8-7(6-11-10-8)9(2,3)4;1-9(2,3)7-5-4-6-8(10)11-7/h3*1,6H,7H2,2-4H3;1,6-7,11H,2-4H3;1,6H,2-4H3,(H,10,11);3*1,6H,2-4H3;4,6-7H,5H2,1-3H3
• InChIKey: QUVYNGRBNVTZNI-UHFFFAOYSA-N
• XLogP: 17.89
• TPSA: 185.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1338.88
LogP ≤ 5	17.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-2,3-dihydropyran-6-one;5-tert-butyl-2-ethynyl-1H-imidazole;4-tert-butyl-2-ethynyl-1,3-oxazole;4-tert-butyl-3-ethynyl-1,2-oxazole;5-tert-butyl-2-ethynyl-1,3-oxazole;2-tert-butyl-5-ethynyl-1H-pyrrole;3-tert-butyl-5-ethynyl-2H-pyrrole;bis(4-tert-butyl-5-ethynyl-2H-pyrrole)?

The IUPAC name of 2-tert-butyl-2,3-dihydropyran-6-one;5-tert-butyl-2-ethynyl-1H-imidazole;4-tert-butyl-2-ethynyl-1,3-oxazole;4-tert-butyl-3-ethynyl-1,2-oxazole;5-tert-butyl-2-ethynyl-1,3-oxazole;2-tert-butyl-5-ethynyl-1H-pyrrole;3-tert-butyl-5-ethynyl-2H-pyrrole;bis(4-tert-butyl-5-ethynyl-2H-pyrrole) (CID 160525708) is 2-tert-butyl-2,3-dihydropyran-6-one;5-tert-butyl-2-ethynyl-1H-imidazole;4-tert-butyl-2-ethynyl-1,3-oxazole;4-tert-butyl-3-ethynyl-1,2-oxazole;5-tert-butyl-2-ethynyl-1,3-oxazole;2-tert-butyl-5-ethynyl-1H-pyrrole;3-tert-butyl-5-ethynyl-2H-pyrrole;bis(4-tert-butyl-5-ethynyl-2H-pyrrole).

What is the SMILES notation for 2-tert-butyl-2,3-dihydropyran-6-one;5-tert-butyl-2-ethynyl-1H-imidazole;4-tert-butyl-2-ethynyl-1,3-oxazole;4-tert-butyl-3-ethynyl-1,2-oxazole;5-tert-butyl-2-ethynyl-1,3-oxazole;2-tert-butyl-5-ethynyl-1H-pyrrole;3-tert-butyl-5-ethynyl-2H-pyrrole;bis(4-tert-butyl-5-ethynyl-2H-pyrrole)?

The canonical SMILES for 2-tert-butyl-2,3-dihydropyran-6-one;5-tert-butyl-2-ethynyl-1H-imidazole;4-tert-butyl-2-ethynyl-1,3-oxazole;4-tert-butyl-3-ethynyl-1,2-oxazole;5-tert-butyl-2-ethynyl-1,3-oxazole;2-tert-butyl-5-ethynyl-1H-pyrrole;3-tert-butyl-5-ethynyl-2H-pyrrole;bis(4-tert-butyl-5-ethynyl-2H-pyrrole) is C#CC1=NCC(C(C)(C)C)=C1.C#CC1=NCC=C1C(C)(C)C.C#CC1=NCC=C1C(C)(C)C.C#Cc1ccc(C(C)(C)C)[nH]1.C#Cc1nc(C(C)(C)C)co1.C#Cc1ncc(C(C)(C)C)[nH]1.C#Cc1ncc(C(C)(C)C)o1.C#Cc1nocc1C(C)(C)C.CC(C)(C)C1CC=CC(=O)O1.

What is the InChIKey of 2-tert-butyl-2,3-dihydropyran-6-one;5-tert-butyl-2-ethynyl-1H-imidazole;4-tert-butyl-2-ethynyl-1,3-oxazole;4-tert-butyl-3-ethynyl-1,2-oxazole;5-tert-butyl-2-ethynyl-1,3-oxazole;2-tert-butyl-5-ethynyl-1H-pyrrole;3-tert-butyl-5-ethynyl-2H-pyrrole;bis(4-tert-butyl-5-ethynyl-2H-pyrrole)?

The InChIKey is QUVYNGRBNVTZNI-UHFFFAOYSA-N. The full InChI is InChI=1S/4C10H13N.C9H12N2.3C9H11NO.C9H14O2/c1-5-9-6-8(7-11-9)10(2,3)4;2*1-5-9-8(6-7-11-9)10(2,3)4;1-5-8-6-7-9(11-8)10(2,3)4;1-5-8-10-6-7(11-8)9(2,3)4;1-5-8-10-7(6-11-8)9(2,3)4;1-5-8-10-6-7(11-8)9(2,3)4;1-5-8-7(6-11-10-8)9(2,3)4;1-9(2,3)7-5-4-6-8(10)11-7/h3*1,6H,7H2,2-4H3;1,6-7,11H,2-4H3;1,6H,2-4H3,(H,10,11);3*1,6H,2-4H3;4,6-7H,5H2,1-3H3.

What are the key properties of 2-tert-butyl-2,3-dihydropyran-6-one;5-tert-butyl-2-ethynyl-1H-imidazole;4-tert-butyl-2-ethynyl-1,3-oxazole;4-tert-butyl-3-ethynyl-1,2-oxazole;5-tert-butyl-2-ethynyl-1,3-oxazole;2-tert-butyl-5-ethynyl-1H-pyrrole;3-tert-butyl-5-ethynyl-2H-pyrrole;bis(4-tert-butyl-5-ethynyl-2H-pyrrole)?

2-tert-butyl-2,3-dihydropyran-6-one;5-tert-butyl-2-ethynyl-1H-imidazole;4-tert-butyl-2-ethynyl-1,3-oxazole;4-tert-butyl-3-ethynyl-1,2-oxazole;5-tert-butyl-2-ethynyl-1,3-oxazole;2-tert-butyl-5-ethynyl-1H-pyrrole;3-tert-butyl-5-ethynyl-2H-pyrrole;bis(4-tert-butyl-5-ethynyl-2H-pyrrole) has a molecular weight of 1338.88 g/mol, XLogP of 17.89, 0 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butyl-2,3-dihydropyran-6-one;5-tert-butyl-2-ethynyl-1H-imidazole;4-tert-butyl-2-ethynyl-1,3-oxazole;4-tert-butyl-3-ethynyl-1,2-oxazole;5-tert-butyl-2-ethynyl-1,3-oxazole;2-tert-butyl-5-ethynyl-1H-pyrrole;3-tert-butyl-5-ethynyl-2H-pyrrole;bis(4-tert-butyl-5-ethynyl-2H-pyrrole) is sourced from PubChem (CID 160525708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).