2-(4-fluoro-2-methylphenyl)-3-(4-fluorophenyl)-1-methyl-5-(3-phenylphenyl)pyrazin-1-ium

C30H23F2N2+ — CID 58991444

IUPAC2-(4-fluoro-2-methylphenyl)-3-(4-fluorophenyl)-1-methyl-5-(3-phenylphenyl)pyrazin-1-ium
SMILESCc1cc(F)ccc1-c1c(-c2ccc(F)cc2)nc(-c2cccc(-c3ccccc3)c2)c[n+]1C
InChIInChI=1S/C30H23F2N2/c1-20-17-26(32)15-16-27(20)30-29(22-11-13-25(31)14-12-22)33-28(19-34(30)2)24-10-6-9-23(18-24)21-7-4-3-5-8-21/h3-19H,1-2H3/q+1
InChIKeyKDOGGIUBQHZAHJ-UHFFFAOYSA-N
MW449.52 g/mol
LogP7.16
Rot. Bonds4

About 2-(4-fluoro-2-methylphenyl)-3-(4-fluorophenyl)-1-methyl-5-(3-phenylphenyl)pyrazin-1-ium

2-(4-fluoro-2-methylphenyl)-3-(4-fluorophenyl)-1-methyl-5-(3-phenylphenyl)pyrazin-1-ium (PubChem CID 58991444) has the molecular formula C30H23F2N2+ and a molecular weight of 449.52 g/mol. Its IUPAC name is 2-(4-fluoro-2-methylphenyl)-3-(4-fluorophenyl)-1-methyl-5-(3-phenylphenyl)pyrazin-1-ium.

Molecular Properties

Compound Name2-(4-fluoro-2-methylphenyl)-3-(4-fluorophenyl)-1-methyl-5-(3-phenylphenyl)pyrazin-1-ium
PubChem CID58991444
Molecular FormulaC30H23F2N2+
Molecular Weight449.52 g/mol
Exact Mass449.18
IUPAC Name2-(4-fluoro-2-methylphenyl)-3-(4-fluorophenyl)-1-methyl-5-(3-phenylphenyl)pyrazin-1-ium
SMILESCc1cc(F)ccc1-c1c(-c2ccc(F)cc2)nc(-c2cccc(-c3ccccc3)c2)c[n+]1C
InChIInChI=1S/C30H23F2N2/c1-20-17-26(32)15-16-27(20)30-29(22-11-13-25(31)14-12-22)33-28(19-34(30)2)24-10-6-9-23(18-24)21-7-4-3-5-8-21/h3-19H,1-2H3/q+1
InChIKeyKDOGGIUBQHZAHJ-UHFFFAOYSA-N
XLogP7.16
TPSA16.77 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.52
LogP ≤ 57.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-(9,9-dimethylfluoren-2-yl)-2-(4-fluoro-2-methylphenyl)-3-(4-fluorophenyl)-1-methylpyrazin-1-ium;2-(4-fluoro-2-methylphenyl)-3-(4-fluorophenyl)-1-methyl-5-naphthalen-1-ylpyrazin-1-ium;2-(4-fluoro-2-methylphenyl)-3-(4-fluorophenyl)-1-methyl-5-naphthalen-2-ylpyrazin-1-ium;2-(4-fluoro-2-methylphenyl)-3-(4-fluorophenyl)-1-methyl-5-(2-phenylphenyl)pyrazin-1-ium;2-(4-fluoro-2-methylphenyl)-3-(4-fluorophenyl)-1-methyl-5-(3-phenylphenyl)pyrazin-1-ium;2-(4-fluoro-2-methylphenyl)-3-(4-fluorophenyl)-1-methyl-5-(4-phenylphenyl)pyrazin-1-ium
CID 158376889
5-(3,5-difluorophenyl)-1-methyl-2-(2-methylphenyl)-3-phenylpyrazin-1-ium
CID 58991387
1-methyl-2-(2-methylphenyl)-5-phenyl-3-(4-phenylphenyl)pyrazin-1-ium
CID 58991462
3-(9,9-dimethylfluoren-2-yl)-2-(4-fluoro-2-methylphenyl)-5-(4-fluorophenyl)-1-methylpyrazin-1-ium;3-(9,9-dimethylfluoren-2-yl)-2-(4-methoxy-2-methylphenyl)-5-(4-methoxyphenyl)-1-methylpyrazin-1-ium;2-(2,4-dimethylphenyl)-1-methyl-5-(4-methylphenyl)-3-(9,9'-spirobi[fluorene]-2-yl)pyrazin-1-ium;1-methyl-2-(2-methylphenyl)-5-phenyl-3-(9,9'-spirobi[fluorene]-2-yl)pyrazin-1-ium
CID 160656237
3-(3,5-difluorophenyl)-1,2-dimethyl-6-(2-methylphenyl)-5-phenylpyrazin-1-ium;1,2-dimethyl-6-(2-methylphenyl)-3,5-diphenylpyrazin-1-ium;1,2-dimethyl-6-(2-methylphenyl)-3-(3-methylphenyl)-5-phenylpyrazin-1-ium;1,2-dimethyl-6-(2-methylphenyl)-3-(4-methylphenyl)-5-phenylpyrazin-1-ium;1,2-dimethyl-6-(2-methylphenyl)-3-(2,3,4,5,6-pentafluorophenyl)-5-phenylpyrazin-1-ium;1,2-dimethyl-6-(2-methylphenyl)-5-phenyl-3-[4-(trifluoromethyl)phenyl]pyrazin-1-ium;3-(4-fluorophenyl)-1,2-dimethyl-6-(2-methylphenyl)-5-phenylpyrazin-1-ium;1-methyl-2-(2-methylphenyl)-3-phenyl-5-(9,9'-spirobi[fluorene]-2-yl)pyrazin-1-ium
CID 160771770
1,2-dimethyl-6-(2-methylphenyl)-5-phenyl-3-(3-phenylphenyl)pyrazin-1-ium
CID 58991449
1,3-dimethyl-2-(2-methylphenyl)-5-(9,9'-spirobi[fluorene]-2-yl)pyrazin-1-ium
CID 58991322
2-(2,4-dimethylphenyl)-3-fluoro-1-methyl-5-phenylpyridin-1-ium;3-fluoro-1-methyl-2,5-bis(2-methylphenyl)pyridin-1-ium;3-fluoro-1-methyl-2-(2-methylphenyl)-5-(3-methylphenyl)pyridin-1-ium;3-fluoro-1-methyl-2-(2-methylphenyl)-5-(4-methylphenyl)pyridin-1-ium
CID 158176412
2-(4,6-diphenyl-2-pyridinyl)-6-[3-(4-methylphenyl)phenyl]-4-phenylpyridine
CID 143267281
1-fluoro-4-[3-(4-methylphenyl)phenyl]benzene
CID 23629230
5-(4-fluorophenyl)-4-methyl-2-(4-phenylphenyl)pyridine
CID 142322042
2-(2-methylphenyl)-3-phenyl-5-(3-phenylphenyl)pyrazine
CID 118267385

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluoro-2-methylphenyl)-3-(4-fluorophenyl)-1-methyl-5-(3-phenylphenyl)pyrazin-1-ium?
The IUPAC name of 2-(4-fluoro-2-methylphenyl)-3-(4-fluorophenyl)-1-methyl-5-(3-phenylphenyl)pyrazin-1-ium (CID 58991444) is 2-(4-fluoro-2-methylphenyl)-3-(4-fluorophenyl)-1-methyl-5-(3-phenylphenyl)pyrazin-1-ium.
What is the SMILES notation for 2-(4-fluoro-2-methylphenyl)-3-(4-fluorophenyl)-1-methyl-5-(3-phenylphenyl)pyrazin-1-ium?
The canonical SMILES for 2-(4-fluoro-2-methylphenyl)-3-(4-fluorophenyl)-1-methyl-5-(3-phenylphenyl)pyrazin-1-ium is Cc1cc(F)ccc1-c1c(-c2ccc(F)cc2)nc(-c2cccc(-c3ccccc3)c2)c[n+]1C.
What is the InChIKey of 2-(4-fluoro-2-methylphenyl)-3-(4-fluorophenyl)-1-methyl-5-(3-phenylphenyl)pyrazin-1-ium?
The InChIKey is KDOGGIUBQHZAHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23F2N2/c1-20-17-26(32)15-16-27(20)30-29(22-11-13-25(31)14-12-22)33-28(19-34(30)2)24-10-6-9-23(18-24)21-7-4-3-5-8-21/h3-19H,1-2H3/q+1.
What are the key properties of 2-(4-fluoro-2-methylphenyl)-3-(4-fluorophenyl)-1-methyl-5-(3-phenylphenyl)pyrazin-1-ium?
2-(4-fluoro-2-methylphenyl)-3-(4-fluorophenyl)-1-methyl-5-(3-phenylphenyl)pyrazin-1-ium has a molecular weight of 449.52 g/mol, XLogP of 7.16, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoro-2-methylphenyl)-3-(4-fluorophenyl)-1-methyl-5-(3-phenylphenyl)pyrazin-1-ium is sourced from PubChem (CID 58991444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).