2-[7-fluoro-3-methyl-6-(3-phenylphenyl)dibenzofuran-4-yl]-1,4-dimethylpyridin-1-ium

C32H25FNO+ — CID 164849884

IUPAC2-[7-fluoro-3-methyl-6-(3-phenylphenyl)dibenzofuran-4-yl]-1,4-dimethylpyridin-1-ium
SMILESCc1cc[n+](C)c(-c2c(C)ccc3c2oc2c(-c4cccc(-c5ccccc5)c4)c(F)ccc23)c1
InChIInChI=1S/C32H25FNO/c1-20-16-17-34(3)28(18-20)29-21(2)12-13-25-26-14-15-27(33)30(32(26)35-31(25)29)24-11-7-10-23(19-24)22-8-5-4-6-9-22/h4-19H,1-3H3/q+1
InChIKeyAIVYDEVZXWHFGI-UHFFFAOYSA-N
MW458.56 g/mol
LogP8.17
Rot. Bonds3

About 2-[7-fluoro-3-methyl-6-(3-phenylphenyl)dibenzofuran-4-yl]-1,4-dimethylpyridin-1-ium

2-[7-fluoro-3-methyl-6-(3-phenylphenyl)dibenzofuran-4-yl]-1,4-dimethylpyridin-1-ium (PubChem CID 164849884) has the molecular formula C32H25FNO+ and a molecular weight of 458.56 g/mol. Its IUPAC name is 2-[7-fluoro-3-methyl-6-(3-phenylphenyl)dibenzofuran-4-yl]-1,4-dimethylpyridin-1-ium.

Molecular Properties

Compound Name2-[7-fluoro-3-methyl-6-(3-phenylphenyl)dibenzofuran-4-yl]-1,4-dimethylpyridin-1-ium
PubChem CID164849884
Molecular FormulaC32H25FNO+
Molecular Weight458.56 g/mol
Exact Mass458.19
IUPAC Name2-[7-fluoro-3-methyl-6-(3-phenylphenyl)dibenzofuran-4-yl]-1,4-dimethylpyridin-1-ium
SMILESCc1cc[n+](C)c(-c2c(C)ccc3c2oc2c(-c4cccc(-c5ccccc5)c4)c(F)ccc23)c1
InChIInChI=1S/C32H25FNO/c1-20-16-17-34(3)28(18-20)29-21(2)12-13-25-26-14-15-27(33)30(32(26)35-31(25)29)24-11-7-10-23(19-24)22-8-5-4-6-9-22/h4-19H,1-3H3/q+1
InChIKeyAIVYDEVZXWHFGI-UHFFFAOYSA-N
XLogP8.17
TPSA17.02 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.56
LogP ≤ 58.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-[7-fluoro-3-methyl-6-(3-phenylphenyl)dibenzofuran-4-yl]-1,4-dimethylpyridin-1-ium with MolForge

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Related Compounds

2-(7-fluoro-3-methyl-6-naphthalen-2-yldibenzofuran-4-yl)-1-methyl-4-phenylpyridin-1-ium
CID 164849455
4-fluoro-6-[7-fluoro-3-methyl-6-(3-phenylphenyl)dibenzofuran-4-yl]-1-methylpyrimidin-1-ium
CID 169283040
2-[7-fluoro-1,3-dimethyl-6-(4-phenylphenyl)dibenzofuran-4-yl]-1,4-dimethylpyridin-1-ium
CID 164849762
[5-fluoro-2-[7-fluoro-3-methyl-6-(3-phenylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium-4-yl]-trimethylsilane
CID 169282849
2-(3,6-dimethyldibenzofuran-4-yl)-1-methyl-4-phenylpyridin-1-ium
CID 147431002
2-[7-fluoro-3-methyl-6-[3-(4-propan-2-ylphenyl)phenyl]dibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 164849664
2-[7-fluoro-3-methyl-6-(3-phenylphenyl)dibenzofuran-4-yl]-3-methyl-1,3-thiazol-3-ium
CID 164850003
2-[6-(4-cyclopentylphenyl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methyl-4-phenylpyridin-1-ium
CID 166038359
2-[7-fluoro-3-methyl-6-(3-phenoxyphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166037673
2-[7-fluoro-3-methyl-6-[3-(2-phenylpropan-2-yl)phenyl]dibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166038397
6-(1,4-dimethylpyridin-1-ium-2-yl)-7-methyl-4-[4-(3-methylphenyl)phenyl]dibenzofuran-3-carbonitrile
CID 164849912
2-[6-(10-deuteriophenanthren-9-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1,4-dimethylpyridin-1-ium
CID 169077066

Frequently Asked Questions

What is the IUPAC name of 2-[7-fluoro-3-methyl-6-(3-phenylphenyl)dibenzofuran-4-yl]-1,4-dimethylpyridin-1-ium?
The IUPAC name of 2-[7-fluoro-3-methyl-6-(3-phenylphenyl)dibenzofuran-4-yl]-1,4-dimethylpyridin-1-ium (CID 164849884) is 2-[7-fluoro-3-methyl-6-(3-phenylphenyl)dibenzofuran-4-yl]-1,4-dimethylpyridin-1-ium.
What is the SMILES notation for 2-[7-fluoro-3-methyl-6-(3-phenylphenyl)dibenzofuran-4-yl]-1,4-dimethylpyridin-1-ium?
The canonical SMILES for 2-[7-fluoro-3-methyl-6-(3-phenylphenyl)dibenzofuran-4-yl]-1,4-dimethylpyridin-1-ium is Cc1cc[n+](C)c(-c2c(C)ccc3c2oc2c(-c4cccc(-c5ccccc5)c4)c(F)ccc23)c1.
What is the InChIKey of 2-[7-fluoro-3-methyl-6-(3-phenylphenyl)dibenzofuran-4-yl]-1,4-dimethylpyridin-1-ium?
The InChIKey is AIVYDEVZXWHFGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25FNO/c1-20-16-17-34(3)28(18-20)29-21(2)12-13-25-26-14-15-27(33)30(32(26)35-31(25)29)24-11-7-10-23(19-24)22-8-5-4-6-9-22/h4-19H,1-3H3/q+1.
What are the key properties of 2-[7-fluoro-3-methyl-6-(3-phenylphenyl)dibenzofuran-4-yl]-1,4-dimethylpyridin-1-ium?
2-[7-fluoro-3-methyl-6-(3-phenylphenyl)dibenzofuran-4-yl]-1,4-dimethylpyridin-1-ium has a molecular weight of 458.56 g/mol, XLogP of 8.17, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-fluoro-3-methyl-6-(3-phenylphenyl)dibenzofuran-4-yl]-1,4-dimethylpyridin-1-ium is sourced from PubChem (CID 164849884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).