5-tert-butyl-4-fluoro-2-(7-fluoro-3-methyl-6-naphthalen-1-yldibenzofuran-4-yl)-1-methylpyridin-1-ium

C33H28F2NO+ — CID 169282637

IUPAC5-tert-butyl-4-fluoro-2-(7-fluoro-3-methyl-6-naphthalen-1-yldibenzofuran-4-yl)-1-methylpyridin-1-ium
SMILESCc1ccc2c(oc3c(-c4cccc5ccccc45)c(F)ccc32)c1-c1cc(F)c(C(C)(C)C)c[n+]1C
InChIInChI=1S/C33H28F2NO/c1-19-13-14-23-24-15-16-26(34)30(22-12-8-10-20-9-6-7-11-21(20)22)32(24)37-31(23)29(19)28-17-27(35)25(18-36(28)5)33(2,3)4/h6-18H,1-5H3/q+1
InChIKeyCFQJFRNHXILDAN-UHFFFAOYSA-N
MW492.59 g/mol
LogP8.78
Rot. Bonds2

About 5-tert-butyl-4-fluoro-2-(7-fluoro-3-methyl-6-naphthalen-1-yldibenzofuran-4-yl)-1-methylpyridin-1-ium

5-tert-butyl-4-fluoro-2-(7-fluoro-3-methyl-6-naphthalen-1-yldibenzofuran-4-yl)-1-methylpyridin-1-ium (PubChem CID 169282637) has the molecular formula C33H28F2NO+ and a molecular weight of 492.59 g/mol. Its IUPAC name is 5-tert-butyl-4-fluoro-2-(7-fluoro-3-methyl-6-naphthalen-1-yldibenzofuran-4-yl)-1-methylpyridin-1-ium.

Molecular Properties

Compound Name5-tert-butyl-4-fluoro-2-(7-fluoro-3-methyl-6-naphthalen-1-yldibenzofuran-4-yl)-1-methylpyridin-1-ium
PubChem CID169282637
Molecular FormulaC33H28F2NO+
Molecular Weight492.59 g/mol
Exact Mass492.21
IUPAC Name5-tert-butyl-4-fluoro-2-(7-fluoro-3-methyl-6-naphthalen-1-yldibenzofuran-4-yl)-1-methylpyridin-1-ium
SMILESCc1ccc2c(oc3c(-c4cccc5ccccc45)c(F)ccc32)c1-c1cc(F)c(C(C)(C)C)c[n+]1C
InChIInChI=1S/C33H28F2NO/c1-19-13-14-23-24-15-16-26(34)30(22-12-8-10-20-9-6-7-11-21(20)22)32(24)37-31(23)29(19)28-17-27(35)25(18-36(28)5)33(2,3)4/h6-18H,1-5H3/q+1
InChIKeyCFQJFRNHXILDAN-UHFFFAOYSA-N
XLogP8.78
TPSA17.02 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.59
LogP ≤ 58.78
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-(7-fluoro-3-methyl-6-phenanthren-9-yldibenzofuran-4-yl)-1,4,5-trimethylpyridin-1-ium
CID 169077031
6-(5-fluoro-1-methyl-4-trimethylsilylpyridin-1-ium-2-yl)-7-methyl-4-naphthalen-1-yldibenzofuran-3-carbonitrile
CID 169283036
4-tert-butyl-2-(7-fluoro-3-methyl-6-phenanthren-9-yldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 169077197
6-(4-fluoro-1-methylpyridin-1-ium-2-yl)-7-methyl-4-naphthalen-1-yldibenzofuran-3-carbonitrile
CID 169283008
6-[4-(1,1-dideuterio-2-methylpropyl)-5-fluoro-1-methylpyridin-1-ium-2-yl]-7-methyl-4-naphthalen-1-yldibenzofuran-3-carbonitrile
CID 169283107
4-tert-butyl-2-[6-(9,9-dimethylfluoren-2-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-5-fluoro-1-methylpyridin-1-ium
CID 169282919
2-[6-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-4-fluoro-1,5-dimethylpyridin-1-ium
CID 169283151
2-(7-fluoro-3-methyl-6-phenanthren-9-yldibenzofuran-4-yl)-1-methyl-5-propan-2-ylpyridin-1-ium
CID 169077060
2-[6-(10-deuteriophenanthren-9-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1,4-dimethylpyridin-1-ium
CID 169077066
6-(4-tert-butyl-5-fluoro-1-methylpyridin-1-ium-2-yl)-7-methyl-4-(3-phenylphenyl)dibenzofuran-3-carbonitrile
CID 169282812
6-(4-tert-butyl-5-fluoro-1-methylpyridin-1-ium-2-yl)-7-methyl-4-(3-phenylphenyl)dibenzofuran-2-carbonitrile
CID 169282734
2-[7-fluoro-3-methyl-6-[4-(2-phenylpropan-2-yl)phenyl]dibenzofuran-4-yl]-1,4,5-trimethylpyridin-1-ium
CID 166038269

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-4-fluoro-2-(7-fluoro-3-methyl-6-naphthalen-1-yldibenzofuran-4-yl)-1-methylpyridin-1-ium?
The IUPAC name of 5-tert-butyl-4-fluoro-2-(7-fluoro-3-methyl-6-naphthalen-1-yldibenzofuran-4-yl)-1-methylpyridin-1-ium (CID 169282637) is 5-tert-butyl-4-fluoro-2-(7-fluoro-3-methyl-6-naphthalen-1-yldibenzofuran-4-yl)-1-methylpyridin-1-ium.
What is the SMILES notation for 5-tert-butyl-4-fluoro-2-(7-fluoro-3-methyl-6-naphthalen-1-yldibenzofuran-4-yl)-1-methylpyridin-1-ium?
The canonical SMILES for 5-tert-butyl-4-fluoro-2-(7-fluoro-3-methyl-6-naphthalen-1-yldibenzofuran-4-yl)-1-methylpyridin-1-ium is Cc1ccc2c(oc3c(-c4cccc5ccccc45)c(F)ccc32)c1-c1cc(F)c(C(C)(C)C)c[n+]1C.
What is the InChIKey of 5-tert-butyl-4-fluoro-2-(7-fluoro-3-methyl-6-naphthalen-1-yldibenzofuran-4-yl)-1-methylpyridin-1-ium?
The InChIKey is CFQJFRNHXILDAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28F2NO/c1-19-13-14-23-24-15-16-26(34)30(22-12-8-10-20-9-6-7-11-21(20)22)32(24)37-31(23)29(19)28-17-27(35)25(18-36(28)5)33(2,3)4/h6-18H,1-5H3/q+1.
What are the key properties of 5-tert-butyl-4-fluoro-2-(7-fluoro-3-methyl-6-naphthalen-1-yldibenzofuran-4-yl)-1-methylpyridin-1-ium?
5-tert-butyl-4-fluoro-2-(7-fluoro-3-methyl-6-naphthalen-1-yldibenzofuran-4-yl)-1-methylpyridin-1-ium has a molecular weight of 492.59 g/mol, XLogP of 8.78, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-4-fluoro-2-(7-fluoro-3-methyl-6-naphthalen-1-yldibenzofuran-4-yl)-1-methylpyridin-1-ium is sourced from PubChem (CID 169282637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).