[4-(2,2-dimethylpropyl)-2-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-1,7-dimethylquinolin-1-ium-6-yl]-trimethylsilane

C33H39FNOSi+ — CID 163542204

About [4-(2,2-dimethylpropyl)-2-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-1,7-dimethylquinolin-1-ium-6-yl]-trimethylsilane

[4-(2,2-dimethylpropyl)-2-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-1,7-dimethylquinolin-1-ium-6-yl]-trimethylsilane (PubChem CID 163542204) has the molecular formula C33H39FNOSi+ and a molecular weight of 512.77 g/mol. Its IUPAC name is [4-(2,2-dimethylpropyl)-2-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-1,7-dimethylquinolin-1-ium-6-yl]-trimethylsilane.

Molecular Properties

• Compound Name: [4-(2,2-dimethylpropyl)-2-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-1,7-dimethylquinolin-1-ium-6-yl]-trimethylsilane
• PubChem CID: 163542204
• Molecular Formula: C33H39FNOSi+
• Molecular Weight: 512.77 g/mol
• Exact Mass: 512.28
• IUPAC Name: [4-(2,2-dimethylpropyl)-2-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-1,7-dimethylquinolin-1-ium-6-yl]-trimethylsilane
• SMILES: Cc1cc2c(cc1[Si](C)(C)C)c(CC(C)(C)C)cc(-c1c(C)c(C)cc3c1oc1cc(F)ccc13)[n+]2C
• InChI: InChI=1S/C33H39FNOSi/c1-19-13-26-24-12-11-23(34)16-29(24)36-32(26)31(21(19)3)28-15-22(18-33(4,5)6)25-17-30(37(8,9)10)20(2)14-27(25)35(28)7/h11-17H,18H2,1-10H3/q+1
• InChIKey: APIJXRMBSVZBNL-UHFFFAOYSA-N
• XLogP: 8.43
• TPSA: 17.02 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.77
LogP ≤ 5	8.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

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-(2,2-dimethylpropyl)-2-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-1,7-dimethylquinolin-1-ium-6-yl]-trimethylsilane?

The IUPAC name of [4-(2,2-dimethylpropyl)-2-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-1,7-dimethylquinolin-1-ium-6-yl]-trimethylsilane (CID 163542204) is [4-(2,2-dimethylpropyl)-2-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-1,7-dimethylquinolin-1-ium-6-yl]-trimethylsilane.

What is the SMILES notation for [4-(2,2-dimethylpropyl)-2-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-1,7-dimethylquinolin-1-ium-6-yl]-trimethylsilane?

The canonical SMILES for [4-(2,2-dimethylpropyl)-2-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-1,7-dimethylquinolin-1-ium-6-yl]-trimethylsilane is Cc1cc2c(cc1[Si](C)(C)C)c(CC(C)(C)C)cc(-c1c(C)c(C)cc3c1oc1cc(F)ccc13)[n+]2C.

What is the InChIKey of [4-(2,2-dimethylpropyl)-2-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-1,7-dimethylquinolin-1-ium-6-yl]-trimethylsilane?

The InChIKey is APIJXRMBSVZBNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39FNOSi/c1-19-13-26-24-12-11-23(34)16-29(24)36-32(26)31(21(19)3)28-15-22(18-33(4,5)6)25-17-30(37(8,9)10)20(2)14-27(25)35(28)7/h11-17H,18H2,1-10H3/q+1.

What are the key properties of [4-(2,2-dimethylpropyl)-2-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-1,7-dimethylquinolin-1-ium-6-yl]-trimethylsilane?

[4-(2,2-dimethylpropyl)-2-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-1,7-dimethylquinolin-1-ium-6-yl]-trimethylsilane has a molecular weight of 512.77 g/mol, XLogP of 8.43, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(2,2-dimethylpropyl)-2-(7-fluoro-2,3-dimethyldibenzofuran-4-yl)-1,7-dimethylquinolin-1-ium-6-yl]-trimethylsilane is sourced from PubChem (CID 163542204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).