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

C30H21F2N2O+ — CID 169283040

IUPAC4-fluoro-6-[7-fluoro-3-methyl-6-(3-phenylphenyl)dibenzofuran-4-yl]-1-methylpyrimidin-1-ium
SMILESCc1ccc2c(oc3c(-c4cccc(-c5ccccc5)c4)c(F)ccc32)c1-c1cc(F)nc[n+]1C
InChIInChI=1S/C30H21F2N2O/c1-18-11-12-22-23-13-14-24(31)28(21-10-6-9-20(15-21)19-7-4-3-5-8-19)30(23)35-29(22)27(18)25-16-26(32)33-17-34(25)2/h3-17H,1-2H3/q+1
InChIKeyVKKJLROVYFHWNG-UHFFFAOYSA-N
MW463.51 g/mol
LogP7.39
Rot. Bonds3

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

4-fluoro-6-[7-fluoro-3-methyl-6-(3-phenylphenyl)dibenzofuran-4-yl]-1-methylpyrimidin-1-ium (PubChem CID 169283040) has the molecular formula C30H21F2N2O+ and a molecular weight of 463.51 g/mol. Its IUPAC name is 4-fluoro-6-[7-fluoro-3-methyl-6-(3-phenylphenyl)dibenzofuran-4-yl]-1-methylpyrimidin-1-ium.

Molecular Properties

Compound Name4-fluoro-6-[7-fluoro-3-methyl-6-(3-phenylphenyl)dibenzofuran-4-yl]-1-methylpyrimidin-1-ium
PubChem CID169283040
Molecular FormulaC30H21F2N2O+
Molecular Weight463.51 g/mol
Exact Mass463.16
IUPAC Name4-fluoro-6-[7-fluoro-3-methyl-6-(3-phenylphenyl)dibenzofuran-4-yl]-1-methylpyrimidin-1-ium
SMILESCc1ccc2c(oc3c(-c4cccc(-c5ccccc5)c4)c(F)ccc32)c1-c1cc(F)nc[n+]1C
InChIInChI=1S/C30H21F2N2O/c1-18-11-12-22-23-13-14-24(31)28(21-10-6-9-20(15-21)19-7-4-3-5-8-19)30(23)35-29(22)27(18)25-16-26(32)33-17-34(25)2/h3-17H,1-2H3/q+1
InChIKeyVKKJLROVYFHWNG-UHFFFAOYSA-N
XLogP7.39
TPSA29.91 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.51
LogP ≤ 57.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[7-fluoro-3-methyl-6-(3-phenylphenyl)dibenzofuran-4-yl]-1,4-dimethylpyridin-1-ium
CID 164849884
[5-fluoro-2-[7-fluoro-3-methyl-6-(3-phenylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium-4-yl]-trimethylsilane
CID 169282849
6-[7-fluoro-3-methyl-6-(4-phenylphenyl)dibenzofuran-4-yl]-1-methylpyrimidin-1-ium
CID 164849686
4-fluoro-6-[9-isocyano-3-methyl-6-(4-phenylphenyl)dibenzofuran-4-yl]-1-methylpyrimidin-1-ium
CID 169282563
2-[7-fluoro-3-methyl-6-(3-phenylphenyl)dibenzofuran-4-yl]-3-methyl-1,3-thiazol-3-ium
CID 164850003
2-(7-fluoro-3-methyl-6-naphthalen-2-yldibenzofuran-4-yl)-1-methyl-4-phenylpyridin-1-ium
CID 164849455
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-phenylphenyl)dibenzofuran-4-yl]-1,4-dimethyl-5-propan-2-ylpyridin-1-ium
CID 167357630
2-[7-fluoro-3-methyl-6-(3-phenoxyphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166037673
6-(7-fluoro-3-methyl-6-naphthalen-2-yldibenzofuran-4-yl)-1-methylpyrimidin-1-ium
CID 164849742
2-(3,6-dimethyldibenzofuran-4-yl)-1-methyl-4-phenylpyridin-1-ium
CID 147431002
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 4-fluoro-6-[7-fluoro-3-methyl-6-(3-phenylphenyl)dibenzofuran-4-yl]-1-methylpyrimidin-1-ium?
The IUPAC name of 4-fluoro-6-[7-fluoro-3-methyl-6-(3-phenylphenyl)dibenzofuran-4-yl]-1-methylpyrimidin-1-ium (CID 169283040) is 4-fluoro-6-[7-fluoro-3-methyl-6-(3-phenylphenyl)dibenzofuran-4-yl]-1-methylpyrimidin-1-ium.
What is the SMILES notation for 4-fluoro-6-[7-fluoro-3-methyl-6-(3-phenylphenyl)dibenzofuran-4-yl]-1-methylpyrimidin-1-ium?
The canonical SMILES for 4-fluoro-6-[7-fluoro-3-methyl-6-(3-phenylphenyl)dibenzofuran-4-yl]-1-methylpyrimidin-1-ium is Cc1ccc2c(oc3c(-c4cccc(-c5ccccc5)c4)c(F)ccc32)c1-c1cc(F)nc[n+]1C.
What is the InChIKey of 4-fluoro-6-[7-fluoro-3-methyl-6-(3-phenylphenyl)dibenzofuran-4-yl]-1-methylpyrimidin-1-ium?
The InChIKey is VKKJLROVYFHWNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21F2N2O/c1-18-11-12-22-23-13-14-24(31)28(21-10-6-9-20(15-21)19-7-4-3-5-8-19)30(23)35-29(22)27(18)25-16-26(32)33-17-34(25)2/h3-17H,1-2H3/q+1.
What are the key properties of 4-fluoro-6-[7-fluoro-3-methyl-6-(3-phenylphenyl)dibenzofuran-4-yl]-1-methylpyrimidin-1-ium?
4-fluoro-6-[7-fluoro-3-methyl-6-(3-phenylphenyl)dibenzofuran-4-yl]-1-methylpyrimidin-1-ium has a molecular weight of 463.51 g/mol, XLogP of 7.39, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-6-[7-fluoro-3-methyl-6-(3-phenylphenyl)dibenzofuran-4-yl]-1-methylpyrimidin-1-ium is sourced from PubChem (CID 169283040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).