3-(2,6-dimethylphenyl)-1-methyl-2-(2-methylphenyl)-7,7-diphenylpyrrolo[1,2-c]imidazol-4-ium

C34H31N2+ — CID 140965056

IUPAC3-(2,6-dimethylphenyl)-1-methyl-2-(2-methylphenyl)-7,7-diphenylpyrrolo[1,2-c]imidazol-4-ium
SMILESCc1ccccc1-n1c(C)c2[n+](c1-c1c(C)cccc1C)C=CC2(c1ccccc1)c1ccccc1
InChIInChI=1S/C34H31N2/c1-24-14-11-12-21-30(24)36-27(4)32-34(28-17-7-5-8-18-28,29-19-9-6-10-20-29)22-23-35(32)33(36)31-25(2)15-13-16-26(31)3/h5-23H,1-4H3/q+1
InChIKeyYVLYHYWUALKTAY-UHFFFAOYSA-N
MW467.64 g/mol
LogP7.48
Rot. Bonds4

About 3-(2,6-dimethylphenyl)-1-methyl-2-(2-methylphenyl)-7,7-diphenylpyrrolo[1,2-c]imidazol-4-ium

3-(2,6-dimethylphenyl)-1-methyl-2-(2-methylphenyl)-7,7-diphenylpyrrolo[1,2-c]imidazol-4-ium (PubChem CID 140965056) has the molecular formula C34H31N2+ and a molecular weight of 467.64 g/mol. Its IUPAC name is 3-(2,6-dimethylphenyl)-1-methyl-2-(2-methylphenyl)-7,7-diphenylpyrrolo[1,2-c]imidazol-4-ium.

Molecular Properties

Compound Name3-(2,6-dimethylphenyl)-1-methyl-2-(2-methylphenyl)-7,7-diphenylpyrrolo[1,2-c]imidazol-4-ium
PubChem CID140965056
Molecular FormulaC34H31N2+
Molecular Weight467.64 g/mol
Exact Mass467.25
IUPAC Name3-(2,6-dimethylphenyl)-1-methyl-2-(2-methylphenyl)-7,7-diphenylpyrrolo[1,2-c]imidazol-4-ium
SMILESCc1ccccc1-n1c(C)c2[n+](c1-c1c(C)cccc1C)C=CC2(c1ccccc1)c1ccccc1
InChIInChI=1S/C34H31N2/c1-24-14-11-12-21-30(24)36-27(4)32-34(28-17-7-5-8-18-28,29-19-9-6-10-20-29)22-23-35(32)33(36)31-25(2)15-13-16-26(31)3/h5-23H,1-4H3/q+1
InChIKeyYVLYHYWUALKTAY-UHFFFAOYSA-N
XLogP7.48
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.64
LogP ≤ 57.48
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

7,7-dicyclopentyl-3-(2,6-dimethylphenyl)-1-methyl-2-(2-methylphenyl)pyrrolo[1,2-c]imidazol-4-ium
CID 140964867
4,4-dicyclohexyl-1-(2,6-dimethylphenyl)-3-methyl-2-(2-methylphenyl)imidazo[1,5-a]indol-9-ium
CID 140964922
3-methyl-2-(2-methylphenyl)-4,4-diphenyl-1-(trideuteriomethyl)imidazo[1,5-a]indol-9-ium
CID 140964909
1,5,5-trimethyl-2-(2-methylphenyl)-3-phenylpyrrolo[1,2-c]imidazol-4-ium
CID 140965134
1-cyclohexyl-2-(2,6-dimethylphenyl)-4-methyl-3-(2-methylphenyl)-5-phenylimidazol-1-ium
CID 140965151
3-tert-butyl-1-methyl-2-(2-methylphenyl)-5,5-diphenylpyrrolo[1,2-c]imidazol-4-ium
CID 140964877
1,5-dimethyl-2-(2-methylphenyl)-5-phenyl-3-(trideuteriomethyl)pyrrolo[1,2-c]imidazol-4-ium
CID 140964404
5-cyclohexyl-1-methyl-2-(2-methylphenyl)-3,5-diphenylpyrrolo[1,2-c]imidazol-4-ium
CID 140964451
5,7-dimethyl-6-(2-methylphenyl)imidazo[5,1-b][1,3]oxazol-4-ium
CID 140964554
4-cyclopentyl-3-methyl-2-(2-methylphenyl)-4-phenyl-1-(trideuteriomethyl)imidazo[1,5-a]indol-9-ium
CID 140964885
5-cyclopentyl-5-deuterio-3-(2,6-dimethylphenyl)-1-methyl-2-(2-methylphenyl)imidazo[5,1-a]isoindol-4-ium
CID 140964758
5-cyclohexyl-1,3-dimethyl-2-(2-methylphenyl)-5-phenylpyrrolo[1,2-c]imidazol-4-ium
CID 140964587

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dimethylphenyl)-1-methyl-2-(2-methylphenyl)-7,7-diphenylpyrrolo[1,2-c]imidazol-4-ium?
The IUPAC name of 3-(2,6-dimethylphenyl)-1-methyl-2-(2-methylphenyl)-7,7-diphenylpyrrolo[1,2-c]imidazol-4-ium (CID 140965056) is 3-(2,6-dimethylphenyl)-1-methyl-2-(2-methylphenyl)-7,7-diphenylpyrrolo[1,2-c]imidazol-4-ium.
What is the SMILES notation for 3-(2,6-dimethylphenyl)-1-methyl-2-(2-methylphenyl)-7,7-diphenylpyrrolo[1,2-c]imidazol-4-ium?
The canonical SMILES for 3-(2,6-dimethylphenyl)-1-methyl-2-(2-methylphenyl)-7,7-diphenylpyrrolo[1,2-c]imidazol-4-ium is Cc1ccccc1-n1c(C)c2[n+](c1-c1c(C)cccc1C)C=CC2(c1ccccc1)c1ccccc1.
What is the InChIKey of 3-(2,6-dimethylphenyl)-1-methyl-2-(2-methylphenyl)-7,7-diphenylpyrrolo[1,2-c]imidazol-4-ium?
The InChIKey is YVLYHYWUALKTAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31N2/c1-24-14-11-12-21-30(24)36-27(4)32-34(28-17-7-5-8-18-28,29-19-9-6-10-20-29)22-23-35(32)33(36)31-25(2)15-13-16-26(31)3/h5-23H,1-4H3/q+1.
What are the key properties of 3-(2,6-dimethylphenyl)-1-methyl-2-(2-methylphenyl)-7,7-diphenylpyrrolo[1,2-c]imidazol-4-ium?
3-(2,6-dimethylphenyl)-1-methyl-2-(2-methylphenyl)-7,7-diphenylpyrrolo[1,2-c]imidazol-4-ium has a molecular weight of 467.64 g/mol, XLogP of 7.48, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dimethylphenyl)-1-methyl-2-(2-methylphenyl)-7,7-diphenylpyrrolo[1,2-c]imidazol-4-ium is sourced from PubChem (CID 140965056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).