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

C33H27FNO+ — CID 164849762

IUPAC2-[7-fluoro-1,3-dimethyl-6-(4-phenylphenyl)dibenzofuran-4-yl]-1,4-dimethylpyridin-1-ium
SMILESCc1cc[n+](C)c(-c2c(C)cc(C)c3c2oc2c(-c4ccc(-c5ccccc5)cc4)c(F)ccc23)c1
InChIInChI=1S/C33H27FNO/c1-20-16-17-35(4)28(18-20)30-22(3)19-21(2)29-26-14-15-27(34)31(32(26)36-33(29)30)25-12-10-24(11-13-25)23-8-6-5-7-9-23/h5-19H,1-4H3/q+1
InChIKeyCOSSSWMIMXVNFB-UHFFFAOYSA-N
MW472.58 g/mol
LogP8.48
Rot. Bonds3

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

2-[7-fluoro-1,3-dimethyl-6-(4-phenylphenyl)dibenzofuran-4-yl]-1,4-dimethylpyridin-1-ium (PubChem CID 164849762) has the molecular formula C33H27FNO+ and a molecular weight of 472.58 g/mol. Its IUPAC name is 2-[7-fluoro-1,3-dimethyl-6-(4-phenylphenyl)dibenzofuran-4-yl]-1,4-dimethylpyridin-1-ium.

Molecular Properties

Compound Name2-[7-fluoro-1,3-dimethyl-6-(4-phenylphenyl)dibenzofuran-4-yl]-1,4-dimethylpyridin-1-ium
PubChem CID164849762
Molecular FormulaC33H27FNO+
Molecular Weight472.58 g/mol
Exact Mass472.21
IUPAC Name2-[7-fluoro-1,3-dimethyl-6-(4-phenylphenyl)dibenzofuran-4-yl]-1,4-dimethylpyridin-1-ium
SMILESCc1cc[n+](C)c(-c2c(C)cc(C)c3c2oc2c(-c4ccc(-c5ccccc5)cc4)c(F)ccc23)c1
InChIInChI=1S/C33H27FNO/c1-20-16-17-35(4)28(18-20)30-22(3)19-21(2)29-26-14-15-27(34)31(32(26)36-33(29)30)25-12-10-24(11-13-25)23-8-6-5-7-9-23/h5-19H,1-4H3/q+1
InChIKeyCOSSSWMIMXVNFB-UHFFFAOYSA-N
XLogP8.48
TPSA17.02 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.58
LogP ≤ 58.48
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-1,3-dimethyl-6-(4-phenylphenyl)dibenzofuran-4-yl]-1,4-dimethylpyridin-1-ium with MolForge

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Launch Full Analysis

Related Compounds

2-[7-fluoro-3-methyl-6-(3-phenylphenyl)dibenzofuran-4-yl]-1,4-dimethylpyridin-1-ium
CID 164849884
2-(1,7-difluoro-3,6-dimethyldibenzofuran-4-yl)-1,4-dimethylpyridin-1-ium
CID 146694721
2-(1,7-difluoro-3-methyl-6-phenyldibenzofuran-4-yl)-1,5-dimethyl-4-propan-2-ylpyridin-1-ium
CID 153464345
2-(7-fluoro-3-methyl-6-naphthalen-2-yldibenzofuran-4-yl)-1-methyl-4-phenylpyridin-1-ium
CID 164849455
2-[6-[4-(1,4-dideuterio-4-phenylcyclohexyl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methyl-4-(trideuteriomethyl)pyridin-1-ium
CID 166037895
2-[6-(4-cyclopentylphenyl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methyl-4-phenylpyridin-1-ium
CID 166038359
2-[7-fluoro-3-methyl-6-(4-methylphenyl)dibenzofuran-4-yl]-1-methyl-4-propan-2-ylpyridin-1-ium
CID 153464844
1,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)-4-(4-phenylphenyl)dibenzofuran-3-carbonitrile
CID 164849164
2-[6-(10-deuteriophenanthren-9-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1,4-dimethylpyridin-1-ium
CID 169077066
1,4-dimethyl-2-(3-methyl-[1]benzofuro[2,3-b][1]benzofuran-4-yl)pyridin-1-ium
CID 158153176
2-[7-fluoro-3-methyl-6-(4-phenylphenyl)dibenzofuran-4-yl]-1,4-dimethyl-5-propan-2-ylpyridin-1-ium
CID 167357630
2-(7-fluoro-3-methyl-6-phenyldibenzofuran-4-yl)-1,5-dimethylpyridin-1-ium
CID 153464671

Frequently Asked Questions

What is the IUPAC name of 2-[7-fluoro-1,3-dimethyl-6-(4-phenylphenyl)dibenzofuran-4-yl]-1,4-dimethylpyridin-1-ium?
The IUPAC name of 2-[7-fluoro-1,3-dimethyl-6-(4-phenylphenyl)dibenzofuran-4-yl]-1,4-dimethylpyridin-1-ium (CID 164849762) is 2-[7-fluoro-1,3-dimethyl-6-(4-phenylphenyl)dibenzofuran-4-yl]-1,4-dimethylpyridin-1-ium.
What is the SMILES notation for 2-[7-fluoro-1,3-dimethyl-6-(4-phenylphenyl)dibenzofuran-4-yl]-1,4-dimethylpyridin-1-ium?
The canonical SMILES for 2-[7-fluoro-1,3-dimethyl-6-(4-phenylphenyl)dibenzofuran-4-yl]-1,4-dimethylpyridin-1-ium is Cc1cc[n+](C)c(-c2c(C)cc(C)c3c2oc2c(-c4ccc(-c5ccccc5)cc4)c(F)ccc23)c1.
What is the InChIKey of 2-[7-fluoro-1,3-dimethyl-6-(4-phenylphenyl)dibenzofuran-4-yl]-1,4-dimethylpyridin-1-ium?
The InChIKey is COSSSWMIMXVNFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27FNO/c1-20-16-17-35(4)28(18-20)30-22(3)19-21(2)29-26-14-15-27(34)31(32(26)36-33(29)30)25-12-10-24(11-13-25)23-8-6-5-7-9-23/h5-19H,1-4H3/q+1.
What are the key properties of 2-[7-fluoro-1,3-dimethyl-6-(4-phenylphenyl)dibenzofuran-4-yl]-1,4-dimethylpyridin-1-ium?
2-[7-fluoro-1,3-dimethyl-6-(4-phenylphenyl)dibenzofuran-4-yl]-1,4-dimethylpyridin-1-ium has a molecular weight of 472.58 g/mol, XLogP of 8.48, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-fluoro-1,3-dimethyl-6-(4-phenylphenyl)dibenzofuran-4-yl]-1,4-dimethylpyridin-1-ium is sourced from PubChem (CID 164849762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).