carbon dioxide;2-[3-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-2,5-diethylimidazol-4-yl]ethynyl-trimethylsilane

C25H31F5N2O3Si — CID 157148319

About carbon dioxide;2-[3-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-2,5-diethylimidazol-4-yl]ethynyl-trimethylsilane

carbon dioxide;2-[3-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-2,5-diethylimidazol-4-yl]ethynyl-trimethylsilane (PubChem CID 157148319) has the molecular formula C25H31F5N2O3Si and a molecular weight of 530.61 g/mol. Its IUPAC name is carbon dioxide;2-[3-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-2,5-diethylimidazol-4-yl]ethynyl-trimethylsilane.

Molecular Properties

• Compound Name: carbon dioxide;2-[3-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-2,5-diethylimidazol-4-yl]ethynyl-trimethylsilane
• PubChem CID: 157148319
• Molecular Formula: C25H31F5N2O3Si
• Molecular Weight: 530.61 g/mol
• Exact Mass: 530.20
• IUPAC Name: carbon dioxide;2-[3-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-2,5-diethylimidazol-4-yl]ethynyl-trimethylsilane
• SMILES: CCc1nc(CC)n(-c2ccc(CC(C)(C)C(F)(F)F)cc2OC(F)F)c1C#C[Si](C)(C)C.O=C=O
• InChI: InChI=1S/C24H31F5N2OSi.CO2/c1-8-17-18(12-13-33(5,6)7)31(21(9-2)30-17)19-11-10-16(14-20(19)32-22(25)26)15-23(3,4)24(27,28)29;2-1-3/h10-11,14,22H,8-9,15H2,1-7H3
• InChIKey: AKYSIZFACMRIGN-UHFFFAOYSA-N
• XLogP: 6.37
• TPSA: 61.19 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.61
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;2-[3-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-2,5-diethylimidazol-4-yl]ethynyl-trimethylsilane?

The IUPAC name of carbon dioxide;2-[3-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-2,5-diethylimidazol-4-yl]ethynyl-trimethylsilane (CID 157148319) is carbon dioxide;2-[3-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-2,5-diethylimidazol-4-yl]ethynyl-trimethylsilane.

What is the SMILES notation for carbon dioxide;2-[3-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-2,5-diethylimidazol-4-yl]ethynyl-trimethylsilane?

The canonical SMILES for carbon dioxide;2-[3-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-2,5-diethylimidazol-4-yl]ethynyl-trimethylsilane is CCc1nc(CC)n(-c2ccc(CC(C)(C)C(F)(F)F)cc2OC(F)F)c1C#C[Si](C)(C)C.O=C=O.

What is the InChIKey of carbon dioxide;2-[3-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-2,5-diethylimidazol-4-yl]ethynyl-trimethylsilane?

The InChIKey is AKYSIZFACMRIGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31F5N2OSi.CO2/c1-8-17-18(12-13-33(5,6)7)31(21(9-2)30-17)19-11-10-16(14-20(19)32-22(25)26)15-23(3,4)24(27,28)29;2-1-3/h10-11,14,22H,8-9,15H2,1-7H3;.

What are the key properties of carbon dioxide;2-[3-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-2,5-diethylimidazol-4-yl]ethynyl-trimethylsilane?

carbon dioxide;2-[3-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-2,5-diethylimidazol-4-yl]ethynyl-trimethylsilane has a molecular weight of 530.61 g/mol, XLogP of 6.37, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for carbon dioxide;2-[3-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-2,5-diethylimidazol-4-yl]ethynyl-trimethylsilane is sourced from PubChem (CID 157148319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).