tert-butyl-[5-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-4-[1-[(2-fluoro-6-nitrophenyl)methyl]-5-iodotriazol-4-yl]phenoxy]-dimethylsilane

C29H42FIN4O4Si2 — CID 156803771

About tert-butyl-[5-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-4-[1-[(2-fluoro-6-nitrophenyl)methyl]-5-iodotriazol-4-yl]phenoxy]-dimethylsilane

tert-butyl-[5-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-4-[1-[(2-fluoro-6-nitrophenyl)methyl]-5-iodotriazol-4-yl]phenoxy]-dimethylsilane (PubChem CID 156803771) has the molecular formula C29H42FIN4O4Si2 and a molecular weight of 712.75 g/mol. Its IUPAC name is tert-butyl-[5-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-4-[1-[(2-fluoro-6-nitrophenyl)methyl]-5-iodotriazol-4-yl]phenoxy]-dimethylsilane.

Molecular Properties

• Compound Name: tert-butyl-[5-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-4-[1-[(2-fluoro-6-nitrophenyl)methyl]-5-iodotriazol-4-yl]phenoxy]-dimethylsilane
• PubChem CID: 156803771
• Molecular Formula: C29H42FIN4O4Si2
• Molecular Weight: 712.75 g/mol
• Exact Mass: 712.18
• IUPAC Name: tert-butyl-[5-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-4-[1-[(2-fluoro-6-nitrophenyl)methyl]-5-iodotriazol-4-yl]phenoxy]-dimethylsilane
• SMILES: CCc1cc(-c2nnn(Cc3c(F)cccc3[N+](=O)[O-])c2I)c(O[Si](C)(C)C(C)(C)C)cc1O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C29H42FIN4O4Si2/c1-12-19-16-20(26-27(31)34(33-32-26)18-21-22(30)14-13-15-23(21)35(36)37)25(39-41(10,11)29(5,6)7)17-24(19)38-40(8,9)28(2,3)4/h13-17H,12,18H2,1-11H3
• InChIKey: JLDCMMIPUDDBEY-UHFFFAOYSA-N
• XLogP: 8.98
• TPSA: 92.31 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.75
LogP ≤ 5	8.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[5-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-4-[1-[(2-fluoro-6-nitrophenyl)methyl]-5-iodotriazol-4-yl]phenoxy]-dimethylsilane?

The IUPAC name of tert-butyl-[5-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-4-[1-[(2-fluoro-6-nitrophenyl)methyl]-5-iodotriazol-4-yl]phenoxy]-dimethylsilane (CID 156803771) is tert-butyl-[5-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-4-[1-[(2-fluoro-6-nitrophenyl)methyl]-5-iodotriazol-4-yl]phenoxy]-dimethylsilane.

What is the SMILES notation for tert-butyl-[5-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-4-[1-[(2-fluoro-6-nitrophenyl)methyl]-5-iodotriazol-4-yl]phenoxy]-dimethylsilane?

The canonical SMILES for tert-butyl-[5-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-4-[1-[(2-fluoro-6-nitrophenyl)methyl]-5-iodotriazol-4-yl]phenoxy]-dimethylsilane is CCc1cc(-c2nnn(Cc3c(F)cccc3[N+](=O)[O-])c2I)c(O[Si](C)(C)C(C)(C)C)cc1O[Si](C)(C)C(C)(C)C.

What is the InChIKey of tert-butyl-[5-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-4-[1-[(2-fluoro-6-nitrophenyl)methyl]-5-iodotriazol-4-yl]phenoxy]-dimethylsilane?

The InChIKey is JLDCMMIPUDDBEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42FIN4O4Si2/c1-12-19-16-20(26-27(31)34(33-32-26)18-21-22(30)14-13-15-23(21)35(36)37)25(39-41(10,11)29(5,6)7)17-24(19)38-40(8,9)28(2,3)4/h13-17H,12,18H2,1-11H3.

What are the key properties of tert-butyl-[5-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-4-[1-[(2-fluoro-6-nitrophenyl)methyl]-5-iodotriazol-4-yl]phenoxy]-dimethylsilane?

tert-butyl-[5-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-4-[1-[(2-fluoro-6-nitrophenyl)methyl]-5-iodotriazol-4-yl]phenoxy]-dimethylsilane has a molecular weight of 712.75 g/mol, XLogP of 8.98, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[5-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-4-[1-[(2-fluoro-6-nitrophenyl)methyl]-5-iodotriazol-4-yl]phenoxy]-dimethylsilane is sourced from PubChem (CID 156803771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).