[4-[4-[2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-4-yl]-3-(trideuteriomethyl)phenyl]phenyl]-trimethylsilane

C36H35FNOSi+ — CID 171724062

IUPAC[4-[4-[2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-4-yl]-3-(trideuteriomethyl)phenyl]phenyl]-trimethylsilane
SMILES[2H]C([2H])([2H])c1cc(-c2ccc([Si](C)(C)C)cc2)ccc1-c1cc(-c2c(C)ccc3c2oc2cc(F)ccc23)[n+](C)cc1C([2H])([2H])[2H]
InChIInChI=1S/C36H35FNOSi/c1-22-8-15-31-30-17-12-27(37)19-34(30)39-36(31)35(22)33-20-32(24(3)21-38(33)4)29-16-11-26(18-23(29)2)25-9-13-28(14-10-25)40(5,6)7/h8-21H,1-7H3/q+1/i2D3,3D3
InChIKeyBAEVTFKBWWDFQU-XERRXZQWSA-N
MW550.80 g/mol
LogP9.02
Rot. Bonds6

About [4-[4-[2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-4-yl]-3-(trideuteriomethyl)phenyl]phenyl]-trimethylsilane

[4-[4-[2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-4-yl]-3-(trideuteriomethyl)phenyl]phenyl]-trimethylsilane (PubChem CID 171724062) has the molecular formula C36H35FNOSi+ and a molecular weight of 550.80 g/mol. Its IUPAC name is [4-[4-[2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-4-yl]-3-(trideuteriomethyl)phenyl]phenyl]-trimethylsilane.

Molecular Properties

Compound Name[4-[4-[2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-4-yl]-3-(trideuteriomethyl)phenyl]phenyl]-trimethylsilane
PubChem CID171724062
Molecular FormulaC36H35FNOSi+
Molecular Weight550.80 g/mol
Exact Mass550.28
IUPAC Name[4-[4-[2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-4-yl]-3-(trideuteriomethyl)phenyl]phenyl]-trimethylsilane
SMILES[2H]C([2H])([2H])c1cc(-c2ccc([Si](C)(C)C)cc2)ccc1-c1cc(-c2c(C)ccc3c2oc2cc(F)ccc23)[n+](C)cc1C([2H])([2H])[2H]
InChIInChI=1S/C36H35FNOSi/c1-22-8-15-31-30-17-12-27(37)19-34(30)39-36(31)35(22)33-20-32(24(3)21-38(33)4)29-16-11-26(18-23(29)2)25-9-13-28(14-10-25)40(5,6)7/h8-21H,1-7H3/q+1/i2D3,3D3
InChIKeyBAEVTFKBWWDFQU-XERRXZQWSA-N
XLogP9.02
TPSA17.02 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.80
LogP ≤ 59.02
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

trimethyl-[4-[4-[1-methyl-2-(3-methyldibenzofuran-4-yl)-5-(trideuteriomethyl)pyridin-1-ium-4-yl]-3,5-bis(trideuteriomethyl)phenyl]phenyl]silane
CID 171723727
[dideuterio-[4-[1-methyl-2-(3-methyldibenzofuran-4-yl)-5-(trideuteriomethyl)pyridin-1-ium-4-yl]-3-(trideuteriomethyl)phenyl]methyl]-trimethylsilane
CID 171723743
2-(6-deuterio-7-fluoro-3-methyldibenzofuran-4-yl)-1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium
CID 177273062
1-methyl-2-(3-methyl-7-phenyldibenzofuran-4-yl)-4-[4-phenyl-2,6-di(propan-2-yl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium
CID 171723826
5-fluoro-2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 159857293
4-[2-deuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-6-(trideuteriomethyl)phenyl]-1-methyl-2-(3-methyl-7-phenyldibenzofuran-4-yl)-5-(trideuteriomethyl)pyridin-1-ium
CID 171723679
4-[4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2,6-di(propan-2-yl)phenyl]-1-methyl-2-(3-methyl-7-phenyldibenzofuran-4-yl)-5-(trideuteriomethyl)pyridin-1-ium
CID 171724036
5-tert-butyl-1-methyl-2-(3-methyl-7-phenyldibenzofuran-4-yl)-4-(4-phenylphenyl)pyridin-1-ium
CID 171723653
8-[4-(4-fluorophenyl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-5,9-dimethyl-[1]benzofuro[2,3-c]isoquinoline;8-[4-(4-fluorophenyl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-9-methyl-[1]benzofuro[2,3-c]isoquinoline;9-methyl-8-[1-methyl-4-(4-methylphenyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-c]isoquinoline;9-methyl-8-(1-methyl-4-phenylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-c]isoquinoline
CID 157180802
9-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2,3,8-trimethyl-[1]benzofuro[3,2-g]quinoline
CID 158696898
6-[4-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(trideuteriomethyl)phenyl]-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyldibenzofuran-2-carbonitrile
CID 169301405
[4-(6,7-dimethyldibenzofuran-3-yl)phenyl]-trimethylsilane
CID 167688839

Frequently Asked Questions

What is the IUPAC name of [4-[4-[2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-4-yl]-3-(trideuteriomethyl)phenyl]phenyl]-trimethylsilane?
The IUPAC name of [4-[4-[2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-4-yl]-3-(trideuteriomethyl)phenyl]phenyl]-trimethylsilane (CID 171724062) is [4-[4-[2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-4-yl]-3-(trideuteriomethyl)phenyl]phenyl]-trimethylsilane.
What is the SMILES notation for [4-[4-[2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-4-yl]-3-(trideuteriomethyl)phenyl]phenyl]-trimethylsilane?
The canonical SMILES for [4-[4-[2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-4-yl]-3-(trideuteriomethyl)phenyl]phenyl]-trimethylsilane is [2H]C([2H])([2H])c1cc(-c2ccc([Si](C)(C)C)cc2)ccc1-c1cc(-c2c(C)ccc3c2oc2cc(F)ccc23)[n+](C)cc1C([2H])([2H])[2H].
What is the InChIKey of [4-[4-[2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-4-yl]-3-(trideuteriomethyl)phenyl]phenyl]-trimethylsilane?
The InChIKey is BAEVTFKBWWDFQU-XERRXZQWSA-N. The full InChI is InChI=1S/C36H35FNOSi/c1-22-8-15-31-30-17-12-27(37)19-34(30)39-36(31)35(22)33-20-32(24(3)21-38(33)4)29-16-11-26(18-23(29)2)25-9-13-28(14-10-25)40(5,6)7/h8-21H,1-7H3/q+1/i2D3,3D3.
What are the key properties of [4-[4-[2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-4-yl]-3-(trideuteriomethyl)phenyl]phenyl]-trimethylsilane?
[4-[4-[2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-4-yl]-3-(trideuteriomethyl)phenyl]phenyl]-trimethylsilane has a molecular weight of 550.80 g/mol, XLogP of 9.02, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-4-yl]-3-(trideuteriomethyl)phenyl]phenyl]-trimethylsilane is sourced from PubChem (CID 171724062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).