1-methyl-2-[3-methyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]pyrrol-2-yl]-3-phenylimidazol-1-ium

C33H36N3+ — CID 123147889

IUPAC1-methyl-2-[3-methyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]pyrrol-2-yl]-3-phenylimidazol-1-ium
SMILESCc1ccn(-c2c(C(C)C)cc(-c3ccccc3)cc2C(C)C)c1-c1n(-c2ccccc2)cc[n+]1C
InChIInChI=1S/C33H36N3/c1-23(2)29-21-27(26-13-9-7-10-14-26)22-30(24(3)4)32(29)36-18-17-25(5)31(36)33-34(6)19-20-35(33)28-15-11-8-12-16-28/h7-24H,1-6H3/q+1
InChIKeyTUFQYOFXQHOMRL-UHFFFAOYSA-N
MW474.67 g/mol
LogP7.98
Rot. Bonds6

About 1-methyl-2-[3-methyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]pyrrol-2-yl]-3-phenylimidazol-1-ium

1-methyl-2-[3-methyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]pyrrol-2-yl]-3-phenylimidazol-1-ium (PubChem CID 123147889) has the molecular formula C33H36N3+ and a molecular weight of 474.67 g/mol. Its IUPAC name is 1-methyl-2-[3-methyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]pyrrol-2-yl]-3-phenylimidazol-1-ium.

Molecular Properties

Compound Name1-methyl-2-[3-methyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]pyrrol-2-yl]-3-phenylimidazol-1-ium
PubChem CID123147889
Molecular FormulaC33H36N3+
Molecular Weight474.67 g/mol
Exact Mass474.29
IUPAC Name1-methyl-2-[3-methyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]pyrrol-2-yl]-3-phenylimidazol-1-ium
SMILESCc1ccn(-c2c(C(C)C)cc(-c3ccccc3)cc2C(C)C)c1-c1n(-c2ccccc2)cc[n+]1C
InChIInChI=1S/C33H36N3/c1-23(2)29-21-27(26-13-9-7-10-14-26)22-30(24(3)4)32(29)36-18-17-25(5)31(36)33-34(6)19-20-35(33)28-15-11-8-12-16-28/h7-24H,1-6H3/q+1
InChIKeyTUFQYOFXQHOMRL-UHFFFAOYSA-N
XLogP7.98
TPSA13.74 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.67
LogP ≤ 57.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[3,5-dimethyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]pyrrol-2-yl]-1-methyl-3-phenylimidazol-1-ium;2-[3,5-dimethyl-1-(2-propan-2-ylphenyl)pyrrol-2-yl]-1-methyl-3-phenylimidazol-1-ium;2-[3,5-dimethyl-1-(2,4,6-trimethylphenyl)pyrrol-2-yl]-1-methyl-3-phenylimidazol-1-ium;2-[1-(2,6-diphenylphenyl)-3,5-dimethylpyrrol-2-yl]-1-methyl-3-phenylimidazol-1-ium;2-[1-[2,6-di(propan-2-yl)phenyl]-3,5-dimethylpyrrol-2-yl]-1-methyl-3-phenylimidazol-1-ium
CID 161217946
7-methyl-1-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-2-phenylindole
CID 148974380
2-[3,5-dimethyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]pyrrol-2-yl]-1-methyl-3-phenylimidazol-1-ium;2-[3,5-dimethyl-1-(2-propan-2-ylphenyl)pyrrol-2-yl]-1-methyl-3-phenylimidazol-1-ium;2-[1-(2,6-diphenylphenyl)-3,5-dimethylpyrrol-2-yl]-1-methyl-3-phenylimidazol-1-ium;2-[1-[2,6-di(propan-2-yl)phenyl]-3,5-dimethylpyrrol-2-yl]-1-methyl-3-phenylimidazol-1-ium;3-methyl-2-(1-methyl-3-phenylimidazol-1-ium-2-yl)-1-(2,4,6-trimethylphenyl)indole
CID 160729877
2,4,7-trimethyl-8-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine
CID 140708311
8-methyl-9-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-11,14-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,12,14-heptaene
CID 159409771
8-methyl-9-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-11H-indolo[1,2-a]benzimidazole
CID 160875014
1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-(2-methylphenyl)imidazol-3-ium
CID 58240311
1-methyl-2-(2-methyl-5-naphthalen-2-ylphenyl)-3-phenylimidazol-1-ium
CID 167339139
8-methyl-9-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-11,16-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,12,15-heptaene
CID 159719171
1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-3-methyl-2-phenylimidazol-3-ium
CID 164740248
1-[2,6-bis(2-methylpropyl)-4-phenylphenyl]-3-methyl-2-(2-methylphenyl)imidazol-3-ium
CID 123883372
2-[3,5-dimethyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]pyrrol-2-yl]-1,5-dimethylpyridin-1-ium
CID 123211062

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-[3-methyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]pyrrol-2-yl]-3-phenylimidazol-1-ium?
The IUPAC name of 1-methyl-2-[3-methyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]pyrrol-2-yl]-3-phenylimidazol-1-ium (CID 123147889) is 1-methyl-2-[3-methyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]pyrrol-2-yl]-3-phenylimidazol-1-ium.
What is the SMILES notation for 1-methyl-2-[3-methyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]pyrrol-2-yl]-3-phenylimidazol-1-ium?
The canonical SMILES for 1-methyl-2-[3-methyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]pyrrol-2-yl]-3-phenylimidazol-1-ium is Cc1ccn(-c2c(C(C)C)cc(-c3ccccc3)cc2C(C)C)c1-c1n(-c2ccccc2)cc[n+]1C.
What is the InChIKey of 1-methyl-2-[3-methyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]pyrrol-2-yl]-3-phenylimidazol-1-ium?
The InChIKey is TUFQYOFXQHOMRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N3/c1-23(2)29-21-27(26-13-9-7-10-14-26)22-30(24(3)4)32(29)36-18-17-25(5)31(36)33-34(6)19-20-35(33)28-15-11-8-12-16-28/h7-24H,1-6H3/q+1.
What are the key properties of 1-methyl-2-[3-methyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]pyrrol-2-yl]-3-phenylimidazol-1-ium?
1-methyl-2-[3-methyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]pyrrol-2-yl]-3-phenylimidazol-1-ium has a molecular weight of 474.67 g/mol, XLogP of 7.98, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-[3-methyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]pyrrol-2-yl]-3-phenylimidazol-1-ium is sourced from PubChem (CID 123147889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).