2-[7-fluoro-3-methyl-6-[3-methyl-4-(4-methylphenyl)phenyl]dibenzofuran-4-yl]-1-methylpyridin-1-ium

C33H27FNO+ — CID 167357440

IUPAC2-[7-fluoro-3-methyl-6-[3-methyl-4-(4-methylphenyl)phenyl]dibenzofuran-4-yl]-1-methylpyridin-1-ium
SMILESCc1ccc(-c2ccc(-c3c(F)ccc4c3oc3c(-c5cccc[n+]5C)c(C)ccc34)cc2C)cc1
InChIInChI=1S/C33H27FNO/c1-20-8-11-23(12-9-20)25-15-13-24(19-22(25)3)31-28(34)17-16-27-26-14-10-21(2)30(32(26)36-33(27)31)29-7-5-6-18-35(29)4/h5-19H,1-4H3/q+1
InChIKeyLNYLPOBXOFPITP-UHFFFAOYSA-N
MW472.58 g/mol
LogP8.48
Rot. Bonds3

About 2-[7-fluoro-3-methyl-6-[3-methyl-4-(4-methylphenyl)phenyl]dibenzofuran-4-yl]-1-methylpyridin-1-ium

2-[7-fluoro-3-methyl-6-[3-methyl-4-(4-methylphenyl)phenyl]dibenzofuran-4-yl]-1-methylpyridin-1-ium (PubChem CID 167357440) has the molecular formula C33H27FNO+ and a molecular weight of 472.58 g/mol. Its IUPAC name is 2-[7-fluoro-3-methyl-6-[3-methyl-4-(4-methylphenyl)phenyl]dibenzofuran-4-yl]-1-methylpyridin-1-ium.

Molecular Properties

Compound Name2-[7-fluoro-3-methyl-6-[3-methyl-4-(4-methylphenyl)phenyl]dibenzofuran-4-yl]-1-methylpyridin-1-ium
PubChem CID167357440
Molecular FormulaC33H27FNO+
Molecular Weight472.58 g/mol
Exact Mass472.21
IUPAC Name2-[7-fluoro-3-methyl-6-[3-methyl-4-(4-methylphenyl)phenyl]dibenzofuran-4-yl]-1-methylpyridin-1-ium
SMILESCc1ccc(-c2ccc(-c3c(F)ccc4c3oc3c(-c5cccc[n+]5C)c(C)ccc34)cc2C)cc1
InChIInChI=1S/C33H27FNO/c1-20-8-11-23(12-9-20)25-15-13-24(19-22(25)3)31-28(34)17-16-27-26-14-10-21(2)30(32(26)36-33(27)31)29-7-5-6-18-35(29)4/h5-19H,1-4H3/q+1
InChIKeyLNYLPOBXOFPITP-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-3-methyl-6-[3-methyl-4-(4-methylphenyl)phenyl]dibenzofuran-4-yl]-1-methylpyridin-1-ium with MolForge

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Related Compounds

2-[7-fluoro-3-methyl-6-[2-methyl-4-(2-methylphenyl)phenyl]dibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 167365582
2-(6-dibenzofuran-3-yl-7-fluoro-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 164849736
7-methyl-4-(3-methyl-4-phenylphenyl)-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 164849345
2-[7-fluoro-3-methyl-8-(2-methyl-4-phenylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 164849679
2-[7-fluoro-3-methyl-6-(4-pyridin-4-ylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 164849988
2-(7-fluoro-3,6-dimethyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 153003317
2-[6-(1-benzothiophen-5-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 164849901
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-phenoxyphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166037673
2-[6-[3-(2,2-dimethylpropyl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166038288
2-[7-fluoro-3-methyl-6-(1,1,3,3-tetradeuterio-2,2-dimethylinden-5-yl)dibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166051886
[4-[3-fluoro-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]phenyl]-methyl-phenylborane
CID 166038418

Frequently Asked Questions

What is the IUPAC name of 2-[7-fluoro-3-methyl-6-[3-methyl-4-(4-methylphenyl)phenyl]dibenzofuran-4-yl]-1-methylpyridin-1-ium?
The IUPAC name of 2-[7-fluoro-3-methyl-6-[3-methyl-4-(4-methylphenyl)phenyl]dibenzofuran-4-yl]-1-methylpyridin-1-ium (CID 167357440) is 2-[7-fluoro-3-methyl-6-[3-methyl-4-(4-methylphenyl)phenyl]dibenzofuran-4-yl]-1-methylpyridin-1-ium.
What is the SMILES notation for 2-[7-fluoro-3-methyl-6-[3-methyl-4-(4-methylphenyl)phenyl]dibenzofuran-4-yl]-1-methylpyridin-1-ium?
The canonical SMILES for 2-[7-fluoro-3-methyl-6-[3-methyl-4-(4-methylphenyl)phenyl]dibenzofuran-4-yl]-1-methylpyridin-1-ium is Cc1ccc(-c2ccc(-c3c(F)ccc4c3oc3c(-c5cccc[n+]5C)c(C)ccc34)cc2C)cc1.
What is the InChIKey of 2-[7-fluoro-3-methyl-6-[3-methyl-4-(4-methylphenyl)phenyl]dibenzofuran-4-yl]-1-methylpyridin-1-ium?
The InChIKey is LNYLPOBXOFPITP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27FNO/c1-20-8-11-23(12-9-20)25-15-13-24(19-22(25)3)31-28(34)17-16-27-26-14-10-21(2)30(32(26)36-33(27)31)29-7-5-6-18-35(29)4/h5-19H,1-4H3/q+1.
What are the key properties of 2-[7-fluoro-3-methyl-6-[3-methyl-4-(4-methylphenyl)phenyl]dibenzofuran-4-yl]-1-methylpyridin-1-ium?
2-[7-fluoro-3-methyl-6-[3-methyl-4-(4-methylphenyl)phenyl]dibenzofuran-4-yl]-1-methylpyridin-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-3-methyl-6-[3-methyl-4-(4-methylphenyl)phenyl]dibenzofuran-4-yl]-1-methylpyridin-1-ium is sourced from PubChem (CID 167357440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).