2-[6-[[4-[2-(4-ethenylphenyl)ethynyl]-2,6-difluorophenyl]-difluoromethoxy]-1,3-difluoronaphthalen-2-yl]ethynyl-trimethylsilane

C32H22F6OSi — CID 145389449

About 2-[6-[[4-[2-(4-ethenylphenyl)ethynyl]-2,6-difluorophenyl]-difluoromethoxy]-1,3-difluoronaphthalen-2-yl]ethynyl-trimethylsilane

2-[6-[[4-[2-(4-ethenylphenyl)ethynyl]-2,6-difluorophenyl]-difluoromethoxy]-1,3-difluoronaphthalen-2-yl]ethynyl-trimethylsilane (PubChem CID 145389449) has the molecular formula C32H22F6OSi and a molecular weight of 564.60 g/mol. Its IUPAC name is 2-[6-[[4-[2-(4-ethenylphenyl)ethynyl]-2,6-difluorophenyl]-difluoromethoxy]-1,3-difluoronaphthalen-2-yl]ethynyl-trimethylsilane.

Molecular Properties

• Compound Name: 2-[6-[[4-[2-(4-ethenylphenyl)ethynyl]-2,6-difluorophenyl]-difluoromethoxy]-1,3-difluoronaphthalen-2-yl]ethynyl-trimethylsilane
• PubChem CID: 145389449
• Molecular Formula: C32H22F6OSi
• Molecular Weight: 564.60 g/mol
• Exact Mass: 564.13
• IUPAC Name: 2-[6-[[4-[2-(4-ethenylphenyl)ethynyl]-2,6-difluorophenyl]-difluoromethoxy]-1,3-difluoronaphthalen-2-yl]ethynyl-trimethylsilane
• SMILES: C=Cc1ccc(C#Cc2cc(F)c(C(F)(F)Oc3ccc4c(F)c(C#C[Si](C)(C)C)c(F)cc4c3)c(F)c2)cc1
• InChI: InChI=1S/C32H22F6OSi/c1-5-20-6-8-21(9-7-20)10-11-22-16-28(34)30(29(35)17-22)32(37,38)39-24-12-13-25-23(18-24)19-27(33)26(31(25)36)14-15-40(2,3)4/h5-9,12-13,16-19H,1H2,2-4H3
• InChIKey: YUZPQNUELLTQMQ-UHFFFAOYSA-N
• XLogP: 8.80
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.60
LogP ≤ 5	8.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

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 2-[6-[[4-[2-(4-ethenylphenyl)ethynyl]-2,6-difluorophenyl]-difluoromethoxy]-1,3-difluoronaphthalen-2-yl]ethynyl-trimethylsilane?

The IUPAC name of 2-[6-[[4-[2-(4-ethenylphenyl)ethynyl]-2,6-difluorophenyl]-difluoromethoxy]-1,3-difluoronaphthalen-2-yl]ethynyl-trimethylsilane (CID 145389449) is 2-[6-[[4-[2-(4-ethenylphenyl)ethynyl]-2,6-difluorophenyl]-difluoromethoxy]-1,3-difluoronaphthalen-2-yl]ethynyl-trimethylsilane.

What is the SMILES notation for 2-[6-[[4-[2-(4-ethenylphenyl)ethynyl]-2,6-difluorophenyl]-difluoromethoxy]-1,3-difluoronaphthalen-2-yl]ethynyl-trimethylsilane?

The canonical SMILES for 2-[6-[[4-[2-(4-ethenylphenyl)ethynyl]-2,6-difluorophenyl]-difluoromethoxy]-1,3-difluoronaphthalen-2-yl]ethynyl-trimethylsilane is C=Cc1ccc(C#Cc2cc(F)c(C(F)(F)Oc3ccc4c(F)c(C#C[Si](C)(C)C)c(F)cc4c3)c(F)c2)cc1.

What is the InChIKey of 2-[6-[[4-[2-(4-ethenylphenyl)ethynyl]-2,6-difluorophenyl]-difluoromethoxy]-1,3-difluoronaphthalen-2-yl]ethynyl-trimethylsilane?

The InChIKey is YUZPQNUELLTQMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22F6OSi/c1-5-20-6-8-21(9-7-20)10-11-22-16-28(34)30(29(35)17-22)32(37,38)39-24-12-13-25-23(18-24)19-27(33)26(31(25)36)14-15-40(2,3)4/h5-9,12-13,16-19H,1H2,2-4H3.

What are the key properties of 2-[6-[[4-[2-(4-ethenylphenyl)ethynyl]-2,6-difluorophenyl]-difluoromethoxy]-1,3-difluoronaphthalen-2-yl]ethynyl-trimethylsilane?

2-[6-[[4-[2-(4-ethenylphenyl)ethynyl]-2,6-difluorophenyl]-difluoromethoxy]-1,3-difluoronaphthalen-2-yl]ethynyl-trimethylsilane has a molecular weight of 564.60 g/mol, XLogP of 8.80, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[[4-[2-(4-ethenylphenyl)ethynyl]-2,6-difluorophenyl]-difluoromethoxy]-1,3-difluoronaphthalen-2-yl]ethynyl-trimethylsilane is sourced from PubChem (CID 145389449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).