1,2-dimethyl-6-(2-methylphenyl)-5-phenyl-3-(3-phenylphenyl)pyrazin-1-ium

C31H27N2+ — CID 58991449

IUPAC1,2-dimethyl-6-(2-methylphenyl)-5-phenyl-3-(3-phenylphenyl)pyrazin-1-ium
SMILESCc1ccccc1-c1c(-c2ccccc2)nc(-c2cccc(-c3ccccc3)c2)c(C)[n+]1C
InChIInChI=1S/C31H27N2/c1-22-13-10-11-20-28(22)31-30(25-16-8-5-9-17-25)32-29(23(2)33(31)3)27-19-12-18-26(21-27)24-14-6-4-7-15-24/h4-21H,1-3H3/q+1
InChIKeySLSMOICOJRLHJB-UHFFFAOYSA-N
MW427.57 g/mol
LogP7.19
Rot. Bonds4

About 1,2-dimethyl-6-(2-methylphenyl)-5-phenyl-3-(3-phenylphenyl)pyrazin-1-ium

1,2-dimethyl-6-(2-methylphenyl)-5-phenyl-3-(3-phenylphenyl)pyrazin-1-ium (PubChem CID 58991449) has the molecular formula C31H27N2+ and a molecular weight of 427.57 g/mol. Its IUPAC name is 1,2-dimethyl-6-(2-methylphenyl)-5-phenyl-3-(3-phenylphenyl)pyrazin-1-ium.

Molecular Properties

Compound Name1,2-dimethyl-6-(2-methylphenyl)-5-phenyl-3-(3-phenylphenyl)pyrazin-1-ium
PubChem CID58991449
Molecular FormulaC31H27N2+
Molecular Weight427.57 g/mol
Exact Mass427.22
IUPAC Name1,2-dimethyl-6-(2-methylphenyl)-5-phenyl-3-(3-phenylphenyl)pyrazin-1-ium
SMILESCc1ccccc1-c1c(-c2ccccc2)nc(-c2cccc(-c3ccccc3)c2)c(C)[n+]1C
InChIInChI=1S/C31H27N2/c1-22-13-10-11-20-28(22)31-30(25-16-8-5-9-17-25)32-29(23(2)33(31)3)27-19-12-18-26(21-27)24-14-6-4-7-15-24/h4-21H,1-3H3/q+1
InChIKeySLSMOICOJRLHJB-UHFFFAOYSA-N
XLogP7.19
TPSA16.77 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.57
LogP ≤ 57.19
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

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
ethane;1-methyl-2-(3-phenylphenyl)benzene
CID 142541189
1-methyl-2-(2-methylphenyl)-5-phenyl-3-(4-phenylphenyl)pyrazin-1-ium
CID 58991462
2-(2-methylphenyl)-3-phenyl-5-(3-phenylphenyl)pyrazine
CID 118267385
5-(3,5-difluorophenyl)-1-methyl-2-(2-methylphenyl)-3-phenylpyrazin-1-ium
CID 58991387
1-methyl-2-(2-methylphenyl)-4-(3-phenylphenyl)benzene
CID 143578929
1-methyl-2-phenyl-3-(3-phenylphenyl)benzene
CID 59171668
2-methyl-1,3-bis(3-phenylphenyl)benzene
CID 162497496
2-(4-fluoro-2-methylphenyl)-3-(4-fluorophenyl)-1-methyl-5-(3-phenylphenyl)pyrazin-1-ium
CID 58991444
N-[4-[3-(2-methylphenyl)phenyl]phenyl]-4-(4-phenylphenyl)-N-[4-(3-phenylphenyl)phenyl]aniline
CID 146556750

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-6-(2-methylphenyl)-5-phenyl-3-(3-phenylphenyl)pyrazin-1-ium?
The IUPAC name of 1,2-dimethyl-6-(2-methylphenyl)-5-phenyl-3-(3-phenylphenyl)pyrazin-1-ium (CID 58991449) is 1,2-dimethyl-6-(2-methylphenyl)-5-phenyl-3-(3-phenylphenyl)pyrazin-1-ium.
What is the SMILES notation for 1,2-dimethyl-6-(2-methylphenyl)-5-phenyl-3-(3-phenylphenyl)pyrazin-1-ium?
The canonical SMILES for 1,2-dimethyl-6-(2-methylphenyl)-5-phenyl-3-(3-phenylphenyl)pyrazin-1-ium is Cc1ccccc1-c1c(-c2ccccc2)nc(-c2cccc(-c3ccccc3)c2)c(C)[n+]1C.
What is the InChIKey of 1,2-dimethyl-6-(2-methylphenyl)-5-phenyl-3-(3-phenylphenyl)pyrazin-1-ium?
The InChIKey is SLSMOICOJRLHJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N2/c1-22-13-10-11-20-28(22)31-30(25-16-8-5-9-17-25)32-29(23(2)33(31)3)27-19-12-18-26(21-27)24-14-6-4-7-15-24/h4-21H,1-3H3/q+1.
What are the key properties of 1,2-dimethyl-6-(2-methylphenyl)-5-phenyl-3-(3-phenylphenyl)pyrazin-1-ium?
1,2-dimethyl-6-(2-methylphenyl)-5-phenyl-3-(3-phenylphenyl)pyrazin-1-ium has a molecular weight of 427.57 g/mol, XLogP of 7.19, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-6-(2-methylphenyl)-5-phenyl-3-(3-phenylphenyl)pyrazin-1-ium is sourced from PubChem (CID 58991449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).