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

C30H22FN2O+ — CID 164849686

IUPAC6-[7-fluoro-3-methyl-6-(4-phenylphenyl)dibenzofuran-4-yl]-1-methylpyrimidin-1-ium
SMILESCc1ccc2c(oc3c(-c4ccc(-c5ccccc5)cc4)c(F)ccc32)c1-c1ccnc[n+]1C
InChIInChI=1S/C30H22FN2O/c1-19-8-13-23-24-14-15-25(31)28(22-11-9-21(10-12-22)20-6-4-3-5-7-20)30(24)34-29(23)27(19)26-16-17-32-18-33(26)2/h3-18H,1-2H3/q+1
InChIKeyVCCHTZWOKKEGSX-UHFFFAOYSA-N
MW445.52 g/mol
LogP7.25
Rot. Bonds3

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

6-[7-fluoro-3-methyl-6-(4-phenylphenyl)dibenzofuran-4-yl]-1-methylpyrimidin-1-ium (PubChem CID 164849686) has the molecular formula C30H22FN2O+ and a molecular weight of 445.52 g/mol. Its IUPAC name is 6-[7-fluoro-3-methyl-6-(4-phenylphenyl)dibenzofuran-4-yl]-1-methylpyrimidin-1-ium.

Molecular Properties

Compound Name6-[7-fluoro-3-methyl-6-(4-phenylphenyl)dibenzofuran-4-yl]-1-methylpyrimidin-1-ium
PubChem CID164849686
Molecular FormulaC30H22FN2O+
Molecular Weight445.52 g/mol
Exact Mass445.17
IUPAC Name6-[7-fluoro-3-methyl-6-(4-phenylphenyl)dibenzofuran-4-yl]-1-methylpyrimidin-1-ium
SMILESCc1ccc2c(oc3c(-c4ccc(-c5ccccc5)cc4)c(F)ccc32)c1-c1ccnc[n+]1C
InChIInChI=1S/C30H22FN2O/c1-19-8-13-23-24-14-15-25(31)28(22-11-9-21(10-12-22)20-6-4-3-5-7-20)30(24)34-29(23)27(19)26-16-17-32-18-33(26)2/h3-18H,1-2H3/q+1
InChIKeyVCCHTZWOKKEGSX-UHFFFAOYSA-N
XLogP7.25
TPSA29.91 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.52
LogP ≤ 57.25
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

6-(7-fluoro-3-methyl-6-naphthalen-2-yldibenzofuran-4-yl)-1-methylpyrimidin-1-ium
CID 164849742
2-[7-fluoro-3-methyl-6-(4-pyridin-4-ylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 164849988
2-(7-fluoro-3-methyl-6-phenyldibenzofuran-4-yl)-1,5-dimethylpyridin-1-ium
CID 153464671
2-[7-fluoro-3-methyl-6-[4-(2-methylphenyl)phenyl]dibenzofuran-4-yl]-1-methyl-5-phenylpyridin-1-ium
CID 164849243
4-fluoro-6-[7-fluoro-3-methyl-6-(3-phenylphenyl)dibenzofuran-4-yl]-1-methylpyrimidin-1-ium
CID 169283040
2,3,5-trideuterio-4-fluoro-6-[7-fluoro-3-methyl-6-(4-phenylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 169282686
1-methyl-6-(3-methyl-6-naphthalen-2-yldibenzofuran-4-yl)pyrimidin-1-ium
CID 167357635
2-[7-fluoro-3-methyl-6-(4-phenylphenyl)dibenzofuran-4-yl]-1,4-dimethyl-5-propan-2-ylpyridin-1-ium
CID 167357630
7-methyl-8-(3-methylpyrimidin-3-ium-4-yl)-[1]benzofuro[2,3-c]pyridine
CID 155610219
[4-[3-fluoro-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]phenyl]-methyl-phenylborane
CID 166038418
2-[6-[4-[4-(1-deuteriocyclohexyl)phenyl]phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 164849822
1-methyl-6-(7-methyl-[1]benzothiolo[3,2-b][1]benzofuran-6-yl)pyrimidin-1-ium
CID 140827664

Frequently Asked Questions

What is the IUPAC name of 6-[7-fluoro-3-methyl-6-(4-phenylphenyl)dibenzofuran-4-yl]-1-methylpyrimidin-1-ium?
The IUPAC name of 6-[7-fluoro-3-methyl-6-(4-phenylphenyl)dibenzofuran-4-yl]-1-methylpyrimidin-1-ium (CID 164849686) is 6-[7-fluoro-3-methyl-6-(4-phenylphenyl)dibenzofuran-4-yl]-1-methylpyrimidin-1-ium.
What is the SMILES notation for 6-[7-fluoro-3-methyl-6-(4-phenylphenyl)dibenzofuran-4-yl]-1-methylpyrimidin-1-ium?
The canonical SMILES for 6-[7-fluoro-3-methyl-6-(4-phenylphenyl)dibenzofuran-4-yl]-1-methylpyrimidin-1-ium is Cc1ccc2c(oc3c(-c4ccc(-c5ccccc5)cc4)c(F)ccc32)c1-c1ccnc[n+]1C.
What is the InChIKey of 6-[7-fluoro-3-methyl-6-(4-phenylphenyl)dibenzofuran-4-yl]-1-methylpyrimidin-1-ium?
The InChIKey is VCCHTZWOKKEGSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22FN2O/c1-19-8-13-23-24-14-15-25(31)28(22-11-9-21(10-12-22)20-6-4-3-5-7-20)30(24)34-29(23)27(19)26-16-17-32-18-33(26)2/h3-18H,1-2H3/q+1.
What are the key properties of 6-[7-fluoro-3-methyl-6-(4-phenylphenyl)dibenzofuran-4-yl]-1-methylpyrimidin-1-ium?
6-[7-fluoro-3-methyl-6-(4-phenylphenyl)dibenzofuran-4-yl]-1-methylpyrimidin-1-ium has a molecular weight of 445.52 g/mol, XLogP of 7.25, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[7-fluoro-3-methyl-6-(4-phenylphenyl)dibenzofuran-4-yl]-1-methylpyrimidin-1-ium is sourced from PubChem (CID 164849686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).