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

C30H25N2+ — CID 58991462

IUPAC1-methyl-2-(2-methylphenyl)-5-phenyl-3-(4-phenylphenyl)pyrazin-1-ium
SMILESCc1ccccc1-c1c(-c2ccc(-c3ccccc3)cc2)nc(-c2ccccc2)c[n+]1C
InChIInChI=1S/C30H25N2/c1-22-11-9-10-16-27(22)30-29(31-28(21-32(30)2)25-14-7-4-8-15-25)26-19-17-24(18-20-26)23-12-5-3-6-13-23/h3-21H,1-2H3/q+1
InChIKeySGNPAPTWMMCCOQ-UHFFFAOYSA-N
MW413.54 g/mol
LogP6.88
Rot. Bonds4

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

1-methyl-2-(2-methylphenyl)-5-phenyl-3-(4-phenylphenyl)pyrazin-1-ium (PubChem CID 58991462) has the molecular formula C30H25N2+ and a molecular weight of 413.54 g/mol. Its IUPAC name is 1-methyl-2-(2-methylphenyl)-5-phenyl-3-(4-phenylphenyl)pyrazin-1-ium.

Molecular Properties

Compound Name1-methyl-2-(2-methylphenyl)-5-phenyl-3-(4-phenylphenyl)pyrazin-1-ium
PubChem CID58991462
Molecular FormulaC30H25N2+
Molecular Weight413.54 g/mol
Exact Mass413.20
IUPAC Name1-methyl-2-(2-methylphenyl)-5-phenyl-3-(4-phenylphenyl)pyrazin-1-ium
SMILESCc1ccccc1-c1c(-c2ccc(-c3ccccc3)cc2)nc(-c2ccccc2)c[n+]1C
InChIInChI=1S/C30H25N2/c1-22-11-9-10-16-27(22)30-29(31-28(21-32(30)2)25-14-7-4-8-15-25)26-19-17-24(18-20-26)23-12-5-3-6-13-23/h3-21H,1-2H3/q+1
InChIKeySGNPAPTWMMCCOQ-UHFFFAOYSA-N
XLogP6.88
TPSA16.77 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.54
LogP ≤ 56.88
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-(3,5-difluorophenyl)-1-methyl-2-(2-methylphenyl)-3-phenylpyrazin-1-ium
CID 58991387
2-(4-fluoro-2-methylphenyl)-3-(4-fluorophenyl)-1-methyl-5-(3-phenylphenyl)pyrazin-1-ium
CID 58991444
1,2-dimethyl-6-(2-methylphenyl)-5-phenyl-3-(3-phenylphenyl)pyrazin-1-ium
CID 58991449
2-methyl-1-(2-methylphenyl)-4-phenylisoquinolin-2-ium
CID 153369780
1,3-dimethyl-2-(2-methylphenyl)-5-(9,9'-spirobi[fluorene]-2-yl)pyrazin-1-ium
CID 58991322
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
1-methyl-2-[4-(4-phenylphenyl)phenyl]benzene
CID 58389745
1-methyl-2-(4-phenylphenyl)benzene
CID 144588078
1,2-dimethyl-6-(2-methylphenyl)-3-(3-methylphenyl)-5-phenylpyrazin-1-ium
CID 58991414
1,2-dimethyl-6-(2-methylphenyl)-3-naphthalen-1-yl-5-phenylpyrazin-1-ium
CID 58991395
3-(9,9-dimethylfluoren-2-yl)-1,2-dimethyl-6-(2-methylphenyl)-5-phenylpyrazin-1-ium
CID 58991398
2-[4-(4,6-diphenyl-2-pyridinyl)-2,5-bis(2-methylphenyl)phenyl]-4,6-diphenylpyridine
CID 59609388

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-(2-methylphenyl)-5-phenyl-3-(4-phenylphenyl)pyrazin-1-ium?
The IUPAC name of 1-methyl-2-(2-methylphenyl)-5-phenyl-3-(4-phenylphenyl)pyrazin-1-ium (CID 58991462) is 1-methyl-2-(2-methylphenyl)-5-phenyl-3-(4-phenylphenyl)pyrazin-1-ium.
What is the SMILES notation for 1-methyl-2-(2-methylphenyl)-5-phenyl-3-(4-phenylphenyl)pyrazin-1-ium?
The canonical SMILES for 1-methyl-2-(2-methylphenyl)-5-phenyl-3-(4-phenylphenyl)pyrazin-1-ium is Cc1ccccc1-c1c(-c2ccc(-c3ccccc3)cc2)nc(-c2ccccc2)c[n+]1C.
What is the InChIKey of 1-methyl-2-(2-methylphenyl)-5-phenyl-3-(4-phenylphenyl)pyrazin-1-ium?
The InChIKey is SGNPAPTWMMCCOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25N2/c1-22-11-9-10-16-27(22)30-29(31-28(21-32(30)2)25-14-7-4-8-15-25)26-19-17-24(18-20-26)23-12-5-3-6-13-23/h3-21H,1-2H3/q+1.
What are the key properties of 1-methyl-2-(2-methylphenyl)-5-phenyl-3-(4-phenylphenyl)pyrazin-1-ium?
1-methyl-2-(2-methylphenyl)-5-phenyl-3-(4-phenylphenyl)pyrazin-1-ium has a molecular weight of 413.54 g/mol, XLogP of 6.88, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-(2-methylphenyl)-5-phenyl-3-(4-phenylphenyl)pyrazin-1-ium is sourced from PubChem (CID 58991462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).