[1-[2,3-dimethyl-5-(2,2,2-trifluoroethyl)phenyl]-2-methylisoquinolin-2-ium-6-yl]-methyl-diphenylsilane

C33H31F3NSi+ — CID 155638176

About [1-[2,3-dimethyl-5-(2,2,2-trifluoroethyl)phenyl]-2-methylisoquinolin-2-ium-6-yl]-methyl-diphenylsilane

[1-[2,3-dimethyl-5-(2,2,2-trifluoroethyl)phenyl]-2-methylisoquinolin-2-ium-6-yl]-methyl-diphenylsilane (PubChem CID 155638176) has the molecular formula C33H31F3NSi+ and a molecular weight of 526.70 g/mol. Its IUPAC name is [1-[2,3-dimethyl-5-(2,2,2-trifluoroethyl)phenyl]-2-methylisoquinolin-2-ium-6-yl]-methyl-diphenylsilane.

Molecular Properties

• Compound Name: [1-[2,3-dimethyl-5-(2,2,2-trifluoroethyl)phenyl]-2-methylisoquinolin-2-ium-6-yl]-methyl-diphenylsilane
• PubChem CID: 155638176
• Molecular Formula: C33H31F3NSi+
• Molecular Weight: 526.70 g/mol
• Exact Mass: 526.22
• IUPAC Name: [1-[2,3-dimethyl-5-(2,2,2-trifluoroethyl)phenyl]-2-methylisoquinolin-2-ium-6-yl]-methyl-diphenylsilane
• SMILES: Cc1cc(CC(F)(F)F)cc(-c2c3ccc([Si](C)(c4ccccc4)c4ccccc4)cc3cc[n+]2C)c1C
• InChI: InChI=1S/C33H31F3NSi/c1-23-19-25(22-33(34,35)36)20-31(24(23)2)32-30-16-15-29(21-26(30)17-18-37(32)3)38(4,27-11-7-5-8-12-27)28-13-9-6-10-14-28/h5-21H,22H2,1-4H3/q+1
• InChIKey: UREXRFNNICWGKA-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 3.88 Ų
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.70
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[2,3-dimethyl-5-(2,2,2-trifluoroethyl)phenyl]-2-methylisoquinolin-2-ium-6-yl]-methyl-diphenylsilane?

The IUPAC name of [1-[2,3-dimethyl-5-(2,2,2-trifluoroethyl)phenyl]-2-methylisoquinolin-2-ium-6-yl]-methyl-diphenylsilane (CID 155638176) is [1-[2,3-dimethyl-5-(2,2,2-trifluoroethyl)phenyl]-2-methylisoquinolin-2-ium-6-yl]-methyl-diphenylsilane.

What is the SMILES notation for [1-[2,3-dimethyl-5-(2,2,2-trifluoroethyl)phenyl]-2-methylisoquinolin-2-ium-6-yl]-methyl-diphenylsilane?

The canonical SMILES for [1-[2,3-dimethyl-5-(2,2,2-trifluoroethyl)phenyl]-2-methylisoquinolin-2-ium-6-yl]-methyl-diphenylsilane is Cc1cc(CC(F)(F)F)cc(-c2c3ccc([Si](C)(c4ccccc4)c4ccccc4)cc3cc[n+]2C)c1C.

What is the InChIKey of [1-[2,3-dimethyl-5-(2,2,2-trifluoroethyl)phenyl]-2-methylisoquinolin-2-ium-6-yl]-methyl-diphenylsilane?

The InChIKey is UREXRFNNICWGKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31F3NSi/c1-23-19-25(22-33(34,35)36)20-31(24(23)2)32-30-16-15-29(21-26(30)17-18-37(32)3)38(4,27-11-7-5-8-12-27)28-13-9-6-10-14-28/h5-21H,22H2,1-4H3/q+1.

What are the key properties of [1-[2,3-dimethyl-5-(2,2,2-trifluoroethyl)phenyl]-2-methylisoquinolin-2-ium-6-yl]-methyl-diphenylsilane?

[1-[2,3-dimethyl-5-(2,2,2-trifluoroethyl)phenyl]-2-methylisoquinolin-2-ium-6-yl]-methyl-diphenylsilane has a molecular weight of 526.70 g/mol, XLogP of 6.15, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2,3-dimethyl-5-(2,2,2-trifluoroethyl)phenyl]-2-methylisoquinolin-2-ium-6-yl]-methyl-diphenylsilane is sourced from PubChem (CID 155638176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).