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

C83H117N9O3S4 — CID 159631256

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

2-tert-butyl-2,3-dihydropyran-6-one;5-tert-butyl-3-ethenyl-1,2-oxazole;4-tert-butyl-2-ethenyl-1,3-thiazole;4-tert-butyl-3-ethenyl-1,2-thiazole;5-tert-butyl-2-ethenyl-1,3-thiazole;5-tert-butyl-3-ethenyl-1,2-thiazole;5-tert-butyl-2-ethynyl-1H-imidazole;bis(4-tert-butyl-5-ethynyl-2H-pyrrole) (PubChem CID 159631256) has the molecular formula C83H117N9O3S4 and a molecular weight of 1417.18 g/mol. Its IUPAC name is 2-tert-butyl-2,3-dihydropyran-6-one;5-tert-butyl-3-ethenyl-1,2-oxazole;4-tert-butyl-2-ethenyl-1,3-thiazole;4-tert-butyl-3-ethenyl-1,2-thiazole;5-tert-butyl-2-ethenyl-1,3-thiazole;5-tert-butyl-3-ethenyl-1,2-thiazole;5-tert-butyl-2-ethynyl-1H-imidazole;bis(4-tert-butyl-5-ethynyl-2H-pyrrole).

Molecular Properties

• Compound Name: 2-tert-butyl-2,3-dihydropyran-6-one;5-tert-butyl-3-ethenyl-1,2-oxazole;4-tert-butyl-2-ethenyl-1,3-thiazole;4-tert-butyl-3-ethenyl-1,2-thiazole;5-tert-butyl-2-ethenyl-1,3-thiazole;5-tert-butyl-3-ethenyl-1,2-thiazole;5-tert-butyl-2-ethynyl-1H-imidazole;bis(4-tert-butyl-5-ethynyl-2H-pyrrole)
• PubChem CID: 159631256
• Molecular Formula: C83H117N9O3S4
• Molecular Weight: 1417.18 g/mol
• Exact Mass: 1415.82
• IUPAC Name: 2-tert-butyl-2,3-dihydropyran-6-one;5-tert-butyl-3-ethenyl-1,2-oxazole;4-tert-butyl-2-ethenyl-1,3-thiazole;4-tert-butyl-3-ethenyl-1,2-thiazole;5-tert-butyl-2-ethenyl-1,3-thiazole;5-tert-butyl-3-ethenyl-1,2-thiazole;5-tert-butyl-2-ethynyl-1H-imidazole;bis(4-tert-butyl-5-ethynyl-2H-pyrrole)
• SMILES: C#CC1=NCC=C1C(C)(C)C.C#CC1=NCC=C1C(C)(C)C.C#Cc1ncc(C(C)(C)C)[nH]1.C=Cc1cc(C(C)(C)C)on1.C=Cc1cc(C(C)(C)C)sn1.C=Cc1nc(C(C)(C)C)cs1.C=Cc1ncc(C(C)(C)C)s1.C=Cc1nscc1C(C)(C)C.CC(C)(C)C1CC=CC(=O)O1
• InChI: InChI=1S/2C10H13N.C9H12N2.C9H13NO.4C9H13NS.C9H14O2/c2*1-5-9-8(6-7-11-9)10(2,3)4;1-5-8-10-6-7(11-8)9(2,3)4;1-5-7-6-8(11-10-7)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;1-5-7-6-8(11-10-7)9(2,3)4;1-9(2,3)7-5-4-6-8(10)11-7/h2*1,6H,7H2,2-4H3;1,6H,2-4H3,(H,10,11);5*5-6H,1H2,2-4H3;4,6-7H,5H2,1-3H3
• InChIKey: MPDRZIWZQGADNJ-UHFFFAOYSA-N
• XLogP: 22.64
• TPSA: 157.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 5
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1417.18
LogP ≤ 5	22.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

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-3-ethenyl-1,2-oxazole;4-tert-butyl-2-ethenyl-1,3-thiazole;4-tert-butyl-3-ethenyl-1,2-thiazole;5-tert-butyl-2-ethenyl-1,3-thiazole;5-tert-butyl-3-ethenyl-1,2-thiazole;5-tert-butyl-2-ethynyl-1H-imidazole;bis(4-tert-butyl-5-ethynyl-2H-pyrrole)?

The IUPAC name of 2-tert-butyl-2,3-dihydropyran-6-one;5-tert-butyl-3-ethenyl-1,2-oxazole;4-tert-butyl-2-ethenyl-1,3-thiazole;4-tert-butyl-3-ethenyl-1,2-thiazole;5-tert-butyl-2-ethenyl-1,3-thiazole;5-tert-butyl-3-ethenyl-1,2-thiazole;5-tert-butyl-2-ethynyl-1H-imidazole;bis(4-tert-butyl-5-ethynyl-2H-pyrrole) (CID 159631256) is 2-tert-butyl-2,3-dihydropyran-6-one;5-tert-butyl-3-ethenyl-1,2-oxazole;4-tert-butyl-2-ethenyl-1,3-thiazole;4-tert-butyl-3-ethenyl-1,2-thiazole;5-tert-butyl-2-ethenyl-1,3-thiazole;5-tert-butyl-3-ethenyl-1,2-thiazole;5-tert-butyl-2-ethynyl-1H-imidazole;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-3-ethenyl-1,2-oxazole;4-tert-butyl-2-ethenyl-1,3-thiazole;4-tert-butyl-3-ethenyl-1,2-thiazole;5-tert-butyl-2-ethenyl-1,3-thiazole;5-tert-butyl-3-ethenyl-1,2-thiazole;5-tert-butyl-2-ethynyl-1H-imidazole;bis(4-tert-butyl-5-ethynyl-2H-pyrrole)?

The canonical SMILES for 2-tert-butyl-2,3-dihydropyran-6-one;5-tert-butyl-3-ethenyl-1,2-oxazole;4-tert-butyl-2-ethenyl-1,3-thiazole;4-tert-butyl-3-ethenyl-1,2-thiazole;5-tert-butyl-2-ethenyl-1,3-thiazole;5-tert-butyl-3-ethenyl-1,2-thiazole;5-tert-butyl-2-ethynyl-1H-imidazole;bis(4-tert-butyl-5-ethynyl-2H-pyrrole) is C#CC1=NCC=C1C(C)(C)C.C#CC1=NCC=C1C(C)(C)C.C#Cc1ncc(C(C)(C)C)[nH]1.C=Cc1cc(C(C)(C)C)on1.C=Cc1cc(C(C)(C)C)sn1.C=Cc1nc(C(C)(C)C)cs1.C=Cc1ncc(C(C)(C)C)s1.C=Cc1nscc1C(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-3-ethenyl-1,2-oxazole;4-tert-butyl-2-ethenyl-1,3-thiazole;4-tert-butyl-3-ethenyl-1,2-thiazole;5-tert-butyl-2-ethenyl-1,3-thiazole;5-tert-butyl-3-ethenyl-1,2-thiazole;5-tert-butyl-2-ethynyl-1H-imidazole;bis(4-tert-butyl-5-ethynyl-2H-pyrrole)?

The InChIKey is MPDRZIWZQGADNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H13N.C9H12N2.C9H13NO.4C9H13NS.C9H14O2/c2*1-5-9-8(6-7-11-9)10(2,3)4;1-5-8-10-6-7(11-8)9(2,3)4;1-5-7-6-8(11-10-7)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;1-5-7-6-8(11-10-7)9(2,3)4;1-9(2,3)7-5-4-6-8(10)11-7/h2*1,6H,7H2,2-4H3;1,6H,2-4H3,(H,10,11);5*5-6H,1H2,2-4H3;4,6-7H,5H2,1-3H3.

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

2-tert-butyl-2,3-dihydropyran-6-one;5-tert-butyl-3-ethenyl-1,2-oxazole;4-tert-butyl-2-ethenyl-1,3-thiazole;4-tert-butyl-3-ethenyl-1,2-thiazole;5-tert-butyl-2-ethenyl-1,3-thiazole;5-tert-butyl-3-ethenyl-1,2-thiazole;5-tert-butyl-2-ethynyl-1H-imidazole;bis(4-tert-butyl-5-ethynyl-2H-pyrrole) has a molecular weight of 1417.18 g/mol, XLogP of 22.64, 5 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butyl-2,3-dihydropyran-6-one;5-tert-butyl-3-ethenyl-1,2-oxazole;4-tert-butyl-2-ethenyl-1,3-thiazole;4-tert-butyl-3-ethenyl-1,2-thiazole;5-tert-butyl-2-ethenyl-1,3-thiazole;5-tert-butyl-3-ethenyl-1,2-thiazole;5-tert-butyl-2-ethynyl-1H-imidazole;bis(4-tert-butyl-5-ethynyl-2H-pyrrole) is sourced from PubChem (CID 159631256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).