tert-butyl-[2-[5-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-2-[4-[2-(difluoromethyl)pyrazol-3-yl]pyrazol-1-yl]-1-phenylethoxy]-dimethylsilane

C34H33Cl2F3N8O2Si — CID 167422568

About tert-butyl-[2-[5-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-2-[4-[2-(difluoromethyl)pyrazol-3-yl]pyrazol-1-yl]-1-phenylethoxy]-dimethylsilane

tert-butyl-[2-[5-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-2-[4-[2-(difluoromethyl)pyrazol-3-yl]pyrazol-1-yl]-1-phenylethoxy]-dimethylsilane (PubChem CID 167422568) has the molecular formula C34H33Cl2F3N8O2Si and a molecular weight of 741.68 g/mol. Its IUPAC name is tert-butyl-[2-[5-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-2-[4-[2-(difluoromethyl)pyrazol-3-yl]pyrazol-1-yl]-1-phenylethoxy]-dimethylsilane.

Molecular Properties

• Compound Name: tert-butyl-[2-[5-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-2-[4-[2-(difluoromethyl)pyrazol-3-yl]pyrazol-1-yl]-1-phenylethoxy]-dimethylsilane
• PubChem CID: 167422568
• Molecular Formula: C34H33Cl2F3N8O2Si
• Molecular Weight: 741.68 g/mol
• Exact Mass: 740.18
• IUPAC Name: tert-butyl-[2-[5-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-2-[4-[2-(difluoromethyl)pyrazol-3-yl]pyrazol-1-yl]-1-phenylethoxy]-dimethylsilane
• SMILES: CC(C)(C)[Si](C)(C)OC(c1ccccc1)C(c1ccc(-c2c(-n3cc(Cl)nn3)ccc(Cl)c2F)c[n+]1[O-])n1cc(-c2ccnn2C(F)F)cn1
• InChI: InChI=1S/C34H33Cl2F3N8O2Si/c1-34(2,3)50(4,5)49-32(21-9-7-6-8-10-21)31(45-18-23(17-41-45)25-15-16-40-47(25)33(38)39)27-13-11-22(19-46(27)48)29-26(14-12-24(35)30(29)37)44-20-28(36)42-43-44/h6-20,31-33H,1-5H3
• InChIKey: WWVMBESWJRQYPE-UHFFFAOYSA-N
• XLogP: 8.82
• TPSA: 102.52 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	741.68
LogP ≤ 5	8.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[2-[5-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-2-[4-[2-(difluoromethyl)pyrazol-3-yl]pyrazol-1-yl]-1-phenylethoxy]-dimethylsilane?

The IUPAC name of tert-butyl-[2-[5-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-2-[4-[2-(difluoromethyl)pyrazol-3-yl]pyrazol-1-yl]-1-phenylethoxy]-dimethylsilane (CID 167422568) is tert-butyl-[2-[5-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-2-[4-[2-(difluoromethyl)pyrazol-3-yl]pyrazol-1-yl]-1-phenylethoxy]-dimethylsilane.

What is the SMILES notation for tert-butyl-[2-[5-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-2-[4-[2-(difluoromethyl)pyrazol-3-yl]pyrazol-1-yl]-1-phenylethoxy]-dimethylsilane?

The canonical SMILES for tert-butyl-[2-[5-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-2-[4-[2-(difluoromethyl)pyrazol-3-yl]pyrazol-1-yl]-1-phenylethoxy]-dimethylsilane is CC(C)(C)[Si](C)(C)OC(c1ccccc1)C(c1ccc(-c2c(-n3cc(Cl)nn3)ccc(Cl)c2F)c[n+]1[O-])n1cc(-c2ccnn2C(F)F)cn1.

What is the InChIKey of tert-butyl-[2-[5-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-2-[4-[2-(difluoromethyl)pyrazol-3-yl]pyrazol-1-yl]-1-phenylethoxy]-dimethylsilane?

The InChIKey is WWVMBESWJRQYPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33Cl2F3N8O2Si/c1-34(2,3)50(4,5)49-32(21-9-7-6-8-10-21)31(45-18-23(17-41-45)25-15-16-40-47(25)33(38)39)27-13-11-22(19-46(27)48)29-26(14-12-24(35)30(29)37)44-20-28(36)42-43-44/h6-20,31-33H,1-5H3.

What are the key properties of tert-butyl-[2-[5-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-2-[4-[2-(difluoromethyl)pyrazol-3-yl]pyrazol-1-yl]-1-phenylethoxy]-dimethylsilane?

tert-butyl-[2-[5-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-2-[4-[2-(difluoromethyl)pyrazol-3-yl]pyrazol-1-yl]-1-phenylethoxy]-dimethylsilane has a molecular weight of 741.68 g/mol, XLogP of 8.82, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[2-[5-[3-chloro-6-(4-chlorotriazol-1-yl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-2-[4-[2-(difluoromethyl)pyrazol-3-yl]pyrazol-1-yl]-1-phenylethoxy]-dimethylsilane is sourced from PubChem (CID 167422568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).