1-[2-bromo-6-methyl-4-[2-(4-methylphenyl)ethynyl]phenyl]-3-[4-[2-(4-fluorophenyl)ethynyl]-2,6-dimethylphenyl]-2-methyl-4,5-dihydroimidazol-3-ium

C36H31BrFN2+ — CID 90437975

About 1-[2-bromo-6-methyl-4-[2-(4-methylphenyl)ethynyl]phenyl]-3-[4-[2-(4-fluorophenyl)ethynyl]-2,6-dimethylphenyl]-2-methyl-4,5-dihydroimidazol-3-ium

1-[2-bromo-6-methyl-4-[2-(4-methylphenyl)ethynyl]phenyl]-3-[4-[2-(4-fluorophenyl)ethynyl]-2,6-dimethylphenyl]-2-methyl-4,5-dihydroimidazol-3-ium (PubChem CID 90437975) has the molecular formula C36H31BrFN2+ and a molecular weight of 590.56 g/mol. Its IUPAC name is 1-[2-bromo-6-methyl-4-[2-(4-methylphenyl)ethynyl]phenyl]-3-[4-[2-(4-fluorophenyl)ethynyl]-2,6-dimethylphenyl]-2-methyl-4,5-dihydroimidazol-3-ium.

Molecular Properties

• Compound Name: 1-[2-bromo-6-methyl-4-[2-(4-methylphenyl)ethynyl]phenyl]-3-[4-[2-(4-fluorophenyl)ethynyl]-2,6-dimethylphenyl]-2-methyl-4,5-dihydroimidazol-3-ium
• PubChem CID: 90437975
• Molecular Formula: C36H31BrFN2+
• Molecular Weight: 590.56 g/mol
• Exact Mass: 589.16
• IUPAC Name: 1-[2-bromo-6-methyl-4-[2-(4-methylphenyl)ethynyl]phenyl]-3-[4-[2-(4-fluorophenyl)ethynyl]-2,6-dimethylphenyl]-2-methyl-4,5-dihydroimidazol-3-ium
• SMILES: CC1=[N+](c2c(C)cc(C#Cc3ccc(F)cc3)cc2C)CCN1c1c(C)cc(C#Cc2ccc(C)cc2)cc1Br
• InChI: InChI=1S/C36H31BrFN2/c1-24-6-8-29(9-7-24)11-13-32-22-27(4)36(34(37)23-32)40-19-18-39(28(40)5)35-25(2)20-31(21-26(35)3)12-10-30-14-16-33(38)17-15-30/h6-9,14-17,20-23H,18-19H2,1-5H3/q+1
• InChIKey: XEFYIDUNXZEXOC-UHFFFAOYSA-N
• XLogP: 8.20
• TPSA: 6.25 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.56
LogP ≤ 5	8.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-bromo-6-methyl-4-[2-(4-methylphenyl)ethynyl]phenyl]-3-[4-[2-(4-fluorophenyl)ethynyl]-2,6-dimethylphenyl]-2-methyl-4,5-dihydroimidazol-3-ium?

The IUPAC name of 1-[2-bromo-6-methyl-4-[2-(4-methylphenyl)ethynyl]phenyl]-3-[4-[2-(4-fluorophenyl)ethynyl]-2,6-dimethylphenyl]-2-methyl-4,5-dihydroimidazol-3-ium (CID 90437975) is 1-[2-bromo-6-methyl-4-[2-(4-methylphenyl)ethynyl]phenyl]-3-[4-[2-(4-fluorophenyl)ethynyl]-2,6-dimethylphenyl]-2-methyl-4,5-dihydroimidazol-3-ium.

What is the SMILES notation for 1-[2-bromo-6-methyl-4-[2-(4-methylphenyl)ethynyl]phenyl]-3-[4-[2-(4-fluorophenyl)ethynyl]-2,6-dimethylphenyl]-2-methyl-4,5-dihydroimidazol-3-ium?

The canonical SMILES for 1-[2-bromo-6-methyl-4-[2-(4-methylphenyl)ethynyl]phenyl]-3-[4-[2-(4-fluorophenyl)ethynyl]-2,6-dimethylphenyl]-2-methyl-4,5-dihydroimidazol-3-ium is CC1=[N+](c2c(C)cc(C#Cc3ccc(F)cc3)cc2C)CCN1c1c(C)cc(C#Cc2ccc(C)cc2)cc1Br.

What is the InChIKey of 1-[2-bromo-6-methyl-4-[2-(4-methylphenyl)ethynyl]phenyl]-3-[4-[2-(4-fluorophenyl)ethynyl]-2,6-dimethylphenyl]-2-methyl-4,5-dihydroimidazol-3-ium?

The InChIKey is XEFYIDUNXZEXOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31BrFN2/c1-24-6-8-29(9-7-24)11-13-32-22-27(4)36(34(37)23-32)40-19-18-39(28(40)5)35-25(2)20-31(21-26(35)3)12-10-30-14-16-33(38)17-15-30/h6-9,14-17,20-23H,18-19H2,1-5H3/q+1.

What are the key properties of 1-[2-bromo-6-methyl-4-[2-(4-methylphenyl)ethynyl]phenyl]-3-[4-[2-(4-fluorophenyl)ethynyl]-2,6-dimethylphenyl]-2-methyl-4,5-dihydroimidazol-3-ium?

1-[2-bromo-6-methyl-4-[2-(4-methylphenyl)ethynyl]phenyl]-3-[4-[2-(4-fluorophenyl)ethynyl]-2,6-dimethylphenyl]-2-methyl-4,5-dihydroimidazol-3-ium has a molecular weight of 590.56 g/mol, XLogP of 8.20, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-bromo-6-methyl-4-[2-(4-methylphenyl)ethynyl]phenyl]-3-[4-[2-(4-fluorophenyl)ethynyl]-2,6-dimethylphenyl]-2-methyl-4,5-dihydroimidazol-3-ium is sourced from PubChem (CID 90437975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).