2-[7-fluoro-3-methyl-8-(2-methyl-4-phenylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium

C32H25FNO+ — CID 164849679

IUPAC2-[7-fluoro-3-methyl-8-(2-methyl-4-phenylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium
SMILESCc1cc(-c2ccccc2)ccc1-c1cc2c(cc1F)oc1c(-c3cccc[n+]3C)c(C)ccc12
InChIInChI=1S/C32H25FNO/c1-20-12-14-25-27-18-26(24-15-13-23(17-21(24)2)22-9-5-4-6-10-22)28(33)19-30(27)35-32(25)31(20)29-11-7-8-16-34(29)3/h4-19H,1-3H3/q+1
InChIKeyHBIOZUBMAMMACU-UHFFFAOYSA-N
MW458.56 g/mol
LogP8.17
Rot. Bonds3

About 2-[7-fluoro-3-methyl-8-(2-methyl-4-phenylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium

2-[7-fluoro-3-methyl-8-(2-methyl-4-phenylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium (PubChem CID 164849679) has the molecular formula C32H25FNO+ and a molecular weight of 458.56 g/mol. Its IUPAC name is 2-[7-fluoro-3-methyl-8-(2-methyl-4-phenylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium.

Molecular Properties

Compound Name2-[7-fluoro-3-methyl-8-(2-methyl-4-phenylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium
PubChem CID164849679
Molecular FormulaC32H25FNO+
Molecular Weight458.56 g/mol
Exact Mass458.19
IUPAC Name2-[7-fluoro-3-methyl-8-(2-methyl-4-phenylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium
SMILESCc1cc(-c2ccccc2)ccc1-c1cc2c(cc1F)oc1c(-c3cccc[n+]3C)c(C)ccc12
InChIInChI=1S/C32H25FNO/c1-20-12-14-25-27-18-26(24-15-13-23(17-21(24)2)22-9-5-4-6-10-22)28(33)19-30(27)35-32(25)31(20)29-11-7-8-16-34(29)3/h4-19H,1-3H3/q+1
InChIKeyHBIOZUBMAMMACU-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'}

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Related Compounds

2-[8-(2,2-dimethyl-1,3-dihydroinden-5-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 167357350
2-[7-fluoro-3-methyl-6-[3-methyl-4-(4-methylphenyl)phenyl]dibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 167357440
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
2-(7-fluoro-2-methyl-8-phenyldibenzofuran-1-yl)-1-methylpyridin-1-ium
CID 161416380
2-[6-deuterio-3-methyl-7-(4-phenylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 167357869
2-(2,4-dimethylphenyl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 170253426
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-(4-pyridin-4-ylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 164849988
7-methyl-4-(3-methyl-4-phenylphenyl)-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 164849345
2-[7-fluoro-3-methyl-6-(3-phenoxyphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166037673
2-[7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-2-yl]-4,6-diphenylpyrimidine
CID 176787702

Frequently Asked Questions

What is the IUPAC name of 2-[7-fluoro-3-methyl-8-(2-methyl-4-phenylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium?
The IUPAC name of 2-[7-fluoro-3-methyl-8-(2-methyl-4-phenylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium (CID 164849679) is 2-[7-fluoro-3-methyl-8-(2-methyl-4-phenylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium.
What is the SMILES notation for 2-[7-fluoro-3-methyl-8-(2-methyl-4-phenylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium?
The canonical SMILES for 2-[7-fluoro-3-methyl-8-(2-methyl-4-phenylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium is Cc1cc(-c2ccccc2)ccc1-c1cc2c(cc1F)oc1c(-c3cccc[n+]3C)c(C)ccc12.
What is the InChIKey of 2-[7-fluoro-3-methyl-8-(2-methyl-4-phenylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium?
The InChIKey is HBIOZUBMAMMACU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25FNO/c1-20-12-14-25-27-18-26(24-15-13-23(17-21(24)2)22-9-5-4-6-10-22)28(33)19-30(27)35-32(25)31(20)29-11-7-8-16-34(29)3/h4-19H,1-3H3/q+1.
What are the key properties of 2-[7-fluoro-3-methyl-8-(2-methyl-4-phenylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium?
2-[7-fluoro-3-methyl-8-(2-methyl-4-phenylphenyl)dibenzofuran-4-yl]-1-methylpyridin-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-8-(2-methyl-4-phenylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium is sourced from PubChem (CID 164849679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).