2-[6-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-4-fluoro-1,5-dimethylpyridin-1-ium

C34H28F2NOSi+ — CID 169283151

IUPAC2-[6-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-4-fluoro-1,5-dimethylpyridin-1-ium
SMILESCc1c[n+](C)c(-c2c(C)ccc3c2oc2c(-c4ccc5c(c4)[Si](C)(C)c4ccccc4-5)c(F)ccc23)cc1F
InChIInChI=1S/C34H28F2NOSi/c1-19-10-12-24-25-14-15-26(35)32(34(25)38-33(24)31(19)28-17-27(36)20(2)18-37(28)3)21-11-13-23-22-8-6-7-9-29(22)39(4,5)30(23)16-21/h6-18H,1-5H3/q+1
InChIKeyHPTHREYWUAEWSZ-UHFFFAOYSA-N
MW532.69 g/mol
LogP7.44
Rot. Bonds2

About 2-[6-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-4-fluoro-1,5-dimethylpyridin-1-ium

2-[6-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-4-fluoro-1,5-dimethylpyridin-1-ium (PubChem CID 169283151) has the molecular formula C34H28F2NOSi+ and a molecular weight of 532.69 g/mol. Its IUPAC name is 2-[6-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-4-fluoro-1,5-dimethylpyridin-1-ium.

Molecular Properties

Compound Name2-[6-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-4-fluoro-1,5-dimethylpyridin-1-ium
PubChem CID169283151
Molecular FormulaC34H28F2NOSi+
Molecular Weight532.69 g/mol
Exact Mass532.19
IUPAC Name2-[6-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-4-fluoro-1,5-dimethylpyridin-1-ium
SMILESCc1c[n+](C)c(-c2c(C)ccc3c2oc2c(-c4ccc5c(c4)[Si](C)(C)c4ccccc4-5)c(F)ccc23)cc1F
InChIInChI=1S/C34H28F2NOSi/c1-19-10-12-24-25-14-15-26(35)32(34(25)38-33(24)31(19)28-17-27(36)20(2)18-37(28)3)21-11-13-23-22-8-6-7-9-29(22)39(4,5)30(23)16-21/h6-18H,1-5H3/q+1
InChIKeyHPTHREYWUAEWSZ-UHFFFAOYSA-N
XLogP7.44
TPSA17.02 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.69
LogP ≤ 57.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[6-(5,5-dimethylbenzo[b][1]benzosilol-2-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methyl-3-phenylimidazol-1-ium
CID 164849926
2-(7-fluoro-3-methyl-6-phenanthren-9-yldibenzofuran-4-yl)-1,4,5-trimethylpyridin-1-ium
CID 169077031
2-[7-fluoro-3-methyl-6-(5,5,10,10-tetramethylbenzo[b][1]benzosilin-2-yl)dibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166051944
5-tert-butyl-4-fluoro-2-(7-fluoro-3-methyl-6-naphthalen-1-yldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 169282637
2-[7-fluoro-3-methyl-6-[4-(2-phenylpropan-2-yl)phenyl]dibenzofuran-4-yl]-1,4,5-trimethylpyridin-1-ium
CID 166038269
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-[7-fluoro-3-methyl-6-[4-(2-methylphenyl)phenyl]dibenzofuran-4-yl]-1-methyl-5-phenylpyridin-1-ium
CID 164849243
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-(4-phenylphenyl)dibenzofuran-4-yl]-1,4-dimethyl-5-propan-2-ylpyridin-1-ium
CID 167357630
2-[7-fluoro-3-methyl-6-[2-methyl-4-(2-methylphenyl)phenyl]dibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 167365582
4-fluoro-2-[7-fluoro-3-methyl-6-(1,1,3,3-tetradeuterio-2,2-dimethylinden-5-yl)dibenzofuran-4-yl]-1-methyl-5-(trideuteriomethyl)pyridin-1-ium
CID 166052110
[5-fluoro-2-[7-fluoro-3-methyl-6-(3-phenylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium-4-yl]-trimethylsilane
CID 169282849

Frequently Asked Questions

What is the IUPAC name of 2-[6-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-4-fluoro-1,5-dimethylpyridin-1-ium?
The IUPAC name of 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) is 2-[6-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-4-fluoro-1,5-dimethylpyridin-1-ium.
What is the SMILES notation for 2-[6-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-4-fluoro-1,5-dimethylpyridin-1-ium?
The canonical SMILES for 2-[6-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-4-fluoro-1,5-dimethylpyridin-1-ium is Cc1c[n+](C)c(-c2c(C)ccc3c2oc2c(-c4ccc5c(c4)[Si](C)(C)c4ccccc4-5)c(F)ccc23)cc1F.
What is the InChIKey of 2-[6-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-4-fluoro-1,5-dimethylpyridin-1-ium?
The InChIKey is HPTHREYWUAEWSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28F2NOSi/c1-19-10-12-24-25-14-15-26(35)32(34(25)38-33(24)31(19)28-17-27(36)20(2)18-37(28)3)21-11-13-23-22-8-6-7-9-29(22)39(4,5)30(23)16-21/h6-18H,1-5H3/q+1.
What are the key properties of 2-[6-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-4-fluoro-1,5-dimethylpyridin-1-ium?
2-[6-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-4-fluoro-1,5-dimethylpyridin-1-ium has a molecular weight of 532.69 g/mol, XLogP of 7.44, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-4-fluoro-1,5-dimethylpyridin-1-ium is sourced from PubChem (CID 169283151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).