[4-[2-(4-fluoro-6-methyl-2-phenyl-1,3-benzoxazol-7-yl)-1-methylpyridin-1-ium-4-yl]-3,5-bis(trideuteriomethyl)phenyl]-trimethylsilane

C31H32FN2OSi+ — CID 169300935

About [4-[2-(4-fluoro-6-methyl-2-phenyl-1,3-benzoxazol-7-yl)-1-methylpyridin-1-ium-4-yl]-3,5-bis(trideuteriomethyl)phenyl]-trimethylsilane

[4-[2-(4-fluoro-6-methyl-2-phenyl-1,3-benzoxazol-7-yl)-1-methylpyridin-1-ium-4-yl]-3,5-bis(trideuteriomethyl)phenyl]-trimethylsilane (PubChem CID 169300935) has the molecular formula C31H32FN2OSi+ and a molecular weight of 501.73 g/mol. Its IUPAC name is [4-[2-(4-fluoro-6-methyl-2-phenyl-1,3-benzoxazol-7-yl)-1-methylpyridin-1-ium-4-yl]-3,5-bis(trideuteriomethyl)phenyl]-trimethylsilane.

Molecular Properties

• Compound Name: [4-[2-(4-fluoro-6-methyl-2-phenyl-1,3-benzoxazol-7-yl)-1-methylpyridin-1-ium-4-yl]-3,5-bis(trideuteriomethyl)phenyl]-trimethylsilane
• PubChem CID: 169300935
• Molecular Formula: C31H32FN2OSi+
• Molecular Weight: 501.73 g/mol
• Exact Mass: 501.26
• IUPAC Name: [4-[2-(4-fluoro-6-methyl-2-phenyl-1,3-benzoxazol-7-yl)-1-methylpyridin-1-ium-4-yl]-3,5-bis(trideuteriomethyl)phenyl]-trimethylsilane
• SMILES: [2H]C([2H])([2H])c1cc([Si](C)(C)C)cc(C([2H])([2H])[2H])c1-c1cc[n+](C)c(-c2c(C)cc(F)c3nc(-c4ccccc4)oc23)c1
• InChI: InChI=1S/C31H32FN2OSi/c1-19-15-24(36(5,6)7)16-20(2)27(19)23-13-14-34(4)26(18-23)28-21(3)17-25(32)29-30(28)35-31(33-29)22-11-9-8-10-12-22/h8-18H,1-7H3/q+1/i1D3,2D3
• InChIKey: NSMYRNPGTXEEOE-WFGJKAKNSA-N
• XLogP: 7.26
• TPSA: 29.91 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.73
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[2-(4-fluoro-6-methyl-2-phenyl-1,3-benzoxazol-7-yl)-1-methylpyridin-1-ium-4-yl]-3,5-bis(trideuteriomethyl)phenyl]-trimethylsilane?

The IUPAC name of [4-[2-(4-fluoro-6-methyl-2-phenyl-1,3-benzoxazol-7-yl)-1-methylpyridin-1-ium-4-yl]-3,5-bis(trideuteriomethyl)phenyl]-trimethylsilane (CID 169300935) is [4-[2-(4-fluoro-6-methyl-2-phenyl-1,3-benzoxazol-7-yl)-1-methylpyridin-1-ium-4-yl]-3,5-bis(trideuteriomethyl)phenyl]-trimethylsilane.

What is the SMILES notation for [4-[2-(4-fluoro-6-methyl-2-phenyl-1,3-benzoxazol-7-yl)-1-methylpyridin-1-ium-4-yl]-3,5-bis(trideuteriomethyl)phenyl]-trimethylsilane?

The canonical SMILES for [4-[2-(4-fluoro-6-methyl-2-phenyl-1,3-benzoxazol-7-yl)-1-methylpyridin-1-ium-4-yl]-3,5-bis(trideuteriomethyl)phenyl]-trimethylsilane is [2H]C([2H])([2H])c1cc([Si](C)(C)C)cc(C([2H])([2H])[2H])c1-c1cc[n+](C)c(-c2c(C)cc(F)c3nc(-c4ccccc4)oc23)c1.

What is the InChIKey of [4-[2-(4-fluoro-6-methyl-2-phenyl-1,3-benzoxazol-7-yl)-1-methylpyridin-1-ium-4-yl]-3,5-bis(trideuteriomethyl)phenyl]-trimethylsilane?

The InChIKey is NSMYRNPGTXEEOE-WFGJKAKNSA-N. The full InChI is InChI=1S/C31H32FN2OSi/c1-19-15-24(36(5,6)7)16-20(2)27(19)23-13-14-34(4)26(18-23)28-21(3)17-25(32)29-30(28)35-31(33-29)22-11-9-8-10-12-22/h8-18H,1-7H3/q+1/i1D3,2D3.

What are the key properties of [4-[2-(4-fluoro-6-methyl-2-phenyl-1,3-benzoxazol-7-yl)-1-methylpyridin-1-ium-4-yl]-3,5-bis(trideuteriomethyl)phenyl]-trimethylsilane?

[4-[2-(4-fluoro-6-methyl-2-phenyl-1,3-benzoxazol-7-yl)-1-methylpyridin-1-ium-4-yl]-3,5-bis(trideuteriomethyl)phenyl]-trimethylsilane has a molecular weight of 501.73 g/mol, XLogP of 7.26, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-(4-fluoro-6-methyl-2-phenyl-1,3-benzoxazol-7-yl)-1-methylpyridin-1-ium-4-yl]-3,5-bis(trideuteriomethyl)phenyl]-trimethylsilane is sourced from PubChem (CID 169300935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).