2-[5-fluoro-3-methyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]pyrrol-2-yl]-1,5-dimethylpyridin-1-ium

C30H34FN2+ — CID 123700280

IUPAC2-[5-fluoro-3-methyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]pyrrol-2-yl]-1,5-dimethylpyridin-1-ium
SMILESCc1ccc(-c2c(C)cc(F)n2-c2c(C(C)C)cc(-c3ccccc3)cc2C(C)C)[n+](C)c1
InChIInChI=1S/C30H34FN2/c1-19(2)25-16-24(23-11-9-8-10-12-23)17-26(20(3)4)30(25)33-28(31)15-22(6)29(33)27-14-13-21(5)18-32(27)7/h8-20H,1-7H3/q+1
InChIKeyPYVARCWRWATZHB-UHFFFAOYSA-N
MW441.61 g/mol
LogP7.64
Rot. Bonds5

About 2-[5-fluoro-3-methyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]pyrrol-2-yl]-1,5-dimethylpyridin-1-ium

2-[5-fluoro-3-methyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]pyrrol-2-yl]-1,5-dimethylpyridin-1-ium (PubChem CID 123700280) has the molecular formula C30H34FN2+ and a molecular weight of 441.61 g/mol. Its IUPAC name is 2-[5-fluoro-3-methyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]pyrrol-2-yl]-1,5-dimethylpyridin-1-ium.

Molecular Properties

Compound Name2-[5-fluoro-3-methyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]pyrrol-2-yl]-1,5-dimethylpyridin-1-ium
PubChem CID123700280
Molecular FormulaC30H34FN2+
Molecular Weight441.61 g/mol
Exact Mass441.27
IUPAC Name2-[5-fluoro-3-methyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]pyrrol-2-yl]-1,5-dimethylpyridin-1-ium
SMILESCc1ccc(-c2c(C)cc(F)n2-c2c(C(C)C)cc(-c3ccccc3)cc2C(C)C)[n+](C)c1
InChIInChI=1S/C30H34FN2/c1-19(2)25-16-24(23-11-9-8-10-12-23)17-26(20(3)4)30(25)33-28(31)15-22(6)29(33)27-14-13-21(5)18-32(27)7/h8-20H,1-7H3/q+1
InChIKeyPYVARCWRWATZHB-UHFFFAOYSA-N
XLogP7.64
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.61
LogP ≤ 57.64
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

2-[3,5-dimethyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]pyrrol-2-yl]-1,5-dimethylpyridin-1-ium
CID 123211062
1,5-dimethyl-2-(2-methyl-4-phenylphenyl)pyridin-1-ium
CID 58240297
2,3-dimethyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-4H-pyrrolo[2,3-a]indolizin-5-ium
CID 152792747
2-methyl-5-phenyl-1,3-di(propan-2-yl)benzene
CID 140720985
1-methyl-2-[3-methyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]pyrrol-2-yl]-3-phenylimidazol-1-ium
CID 123147889
1-methyl-2-(2-methyl-5-phenylphenyl)-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium
CID 158086759
2-(2,4-dimethyl-5-phenylphenyl)-1,5-dimethyl-4-propan-2-ylpyridin-1-ium
CID 140920618
1-methyl-2-[2-methyl-6-(trifluoromethyl)phenyl]-4-[4-phenyl-2,6-di(propan-2-yl)phenyl]pyrazol-1-ium
CID 176787460
2-(2,4-dimethyl-5-phenylphenyl)-1,4-dimethyl-5-propan-2-ylpyridin-1-ium
CID 140920683
2-[4-fluoro-2-methyl-5-[4-phenyl-2,6-di(propan-2-yl)phenyl]phenyl]-1,3-dimethylbenzimidazol-3-ium
CID 176787504
7-methyl-1-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-2-phenylindole
CID 148974380
1-fluoro-4-phenyl-2-propan-2-ylbenzene
CID 134581183

Frequently Asked Questions

What is the IUPAC name of 2-[5-fluoro-3-methyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]pyrrol-2-yl]-1,5-dimethylpyridin-1-ium?
The IUPAC name of 2-[5-fluoro-3-methyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]pyrrol-2-yl]-1,5-dimethylpyridin-1-ium (CID 123700280) is 2-[5-fluoro-3-methyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]pyrrol-2-yl]-1,5-dimethylpyridin-1-ium.
What is the SMILES notation for 2-[5-fluoro-3-methyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]pyrrol-2-yl]-1,5-dimethylpyridin-1-ium?
The canonical SMILES for 2-[5-fluoro-3-methyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]pyrrol-2-yl]-1,5-dimethylpyridin-1-ium is Cc1ccc(-c2c(C)cc(F)n2-c2c(C(C)C)cc(-c3ccccc3)cc2C(C)C)[n+](C)c1.
What is the InChIKey of 2-[5-fluoro-3-methyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]pyrrol-2-yl]-1,5-dimethylpyridin-1-ium?
The InChIKey is PYVARCWRWATZHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34FN2/c1-19(2)25-16-24(23-11-9-8-10-12-23)17-26(20(3)4)30(25)33-28(31)15-22(6)29(33)27-14-13-21(5)18-32(27)7/h8-20H,1-7H3/q+1.
What are the key properties of 2-[5-fluoro-3-methyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]pyrrol-2-yl]-1,5-dimethylpyridin-1-ium?
2-[5-fluoro-3-methyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]pyrrol-2-yl]-1,5-dimethylpyridin-1-ium has a molecular weight of 441.61 g/mol, XLogP of 7.64, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-fluoro-3-methyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]pyrrol-2-yl]-1,5-dimethylpyridin-1-ium is sourced from PubChem (CID 123700280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).