2-[6-(4-cyclopentylphenyl)-7-fluoro-3-methyldibenzofuran-4-yl]-4-(1,1-dideuterio-2-methylpropyl)-1-methylpyridin-1-ium

C34H35FNO+ — CID 166038392

IUPAC2-[6-(4-cyclopentylphenyl)-7-fluoro-3-methyldibenzofuran-4-yl]-4-(1,1-dideuterio-2-methylpropyl)-1-methylpyridin-1-ium
SMILES[2H]C([2H])(c1cc[n+](C)c(-c2c(C)ccc3c2oc2c(-c4ccc(C5CCCC5)cc4)c(F)ccc23)c1)C(C)C
InChIInChI=1S/C34H35FNO/c1-21(2)19-23-17-18-36(4)30(20-23)31-22(3)9-14-27-28-15-16-29(35)32(34(28)37-33(27)31)26-12-10-25(11-13-26)24-7-5-6-8-24/h9-18,20-21,24H,5-8,19H2,1-4H3/q+1/i19D2
InChIKeyAIZSEDCFOCWKFX-FKUWIZNHSA-N
MW494.67 g/mol
LogP9.05
Rot. Bonds5

About 2-[6-(4-cyclopentylphenyl)-7-fluoro-3-methyldibenzofuran-4-yl]-4-(1,1-dideuterio-2-methylpropyl)-1-methylpyridin-1-ium

2-[6-(4-cyclopentylphenyl)-7-fluoro-3-methyldibenzofuran-4-yl]-4-(1,1-dideuterio-2-methylpropyl)-1-methylpyridin-1-ium (PubChem CID 166038392) has the molecular formula C34H35FNO+ and a molecular weight of 494.67 g/mol. Its IUPAC name is 2-[6-(4-cyclopentylphenyl)-7-fluoro-3-methyldibenzofuran-4-yl]-4-(1,1-dideuterio-2-methylpropyl)-1-methylpyridin-1-ium.

Molecular Properties

Compound Name2-[6-(4-cyclopentylphenyl)-7-fluoro-3-methyldibenzofuran-4-yl]-4-(1,1-dideuterio-2-methylpropyl)-1-methylpyridin-1-ium
PubChem CID166038392
Molecular FormulaC34H35FNO+
Molecular Weight494.67 g/mol
Exact Mass494.28
IUPAC Name2-[6-(4-cyclopentylphenyl)-7-fluoro-3-methyldibenzofuran-4-yl]-4-(1,1-dideuterio-2-methylpropyl)-1-methylpyridin-1-ium
SMILES[2H]C([2H])(c1cc[n+](C)c(-c2c(C)ccc3c2oc2c(-c4ccc(C5CCCC5)cc4)c(F)ccc23)c1)C(C)C
InChIInChI=1S/C34H35FNO/c1-21(2)19-23-17-18-36(4)30(20-23)31-22(3)9-14-27-28-15-16-29(35)32(34(28)37-33(27)31)26-12-10-25(11-13-26)24-7-5-6-8-24/h9-18,20-21,24H,5-8,19H2,1-4H3/q+1/i19D2
InChIKeyAIZSEDCFOCWKFX-FKUWIZNHSA-N
XLogP9.05
TPSA17.02 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.67
LogP ≤ 59.05
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-[6-(4-cyclohexylphenyl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methyl-4-(2-methylpropyl)pyridin-1-ium
CID 166038438
2-[6-(4-cyclopentylphenyl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methyl-4-phenylpyridin-1-ium
CID 166038359
2-[6-(4-cyclohexylphenyl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166038050
2-[6-[4-(4-cyclopentylcyclohexyl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166038210
2-[6-[4-(1-deuterio-4,4-dimethylcyclohexyl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-4-(2,2-dimethylpropyl)-1-methylpyridin-1-ium
CID 166038028
2-[6-[4-(4-cyclohexyl-1-deuteriocyclohexyl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-4-fluoro-1-methylpyridin-1-ium
CID 166038166
4-(2-deuteriopropan-2-yl)-2-[6-[4-(1,4-dideuterio-4-phenylcyclohexyl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166038084
2-[7-fluoro-3-methyl-6-[4-(4-methylcyclohexyl)phenyl]dibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166037982
2-[7-fluoro-3-methyl-6-(4-spiro[4.5]decan-8-ylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166037573
2-[7-fluoro-3-methyl-6-(4-methylphenyl)dibenzofuran-4-yl]-1-methyl-4-propan-2-ylpyridin-1-ium
CID 153464844
8-[4-(1,1-dideuterio-2-methylpropyl)-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine
CID 157357322
2-[6-[4-(3-cyclohexylcyclohexyl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166037759

Frequently Asked Questions

What is the IUPAC name of 2-[6-(4-cyclopentylphenyl)-7-fluoro-3-methyldibenzofuran-4-yl]-4-(1,1-dideuterio-2-methylpropyl)-1-methylpyridin-1-ium?
The IUPAC name of 2-[6-(4-cyclopentylphenyl)-7-fluoro-3-methyldibenzofuran-4-yl]-4-(1,1-dideuterio-2-methylpropyl)-1-methylpyridin-1-ium (CID 166038392) is 2-[6-(4-cyclopentylphenyl)-7-fluoro-3-methyldibenzofuran-4-yl]-4-(1,1-dideuterio-2-methylpropyl)-1-methylpyridin-1-ium.
What is the SMILES notation for 2-[6-(4-cyclopentylphenyl)-7-fluoro-3-methyldibenzofuran-4-yl]-4-(1,1-dideuterio-2-methylpropyl)-1-methylpyridin-1-ium?
The canonical SMILES for 2-[6-(4-cyclopentylphenyl)-7-fluoro-3-methyldibenzofuran-4-yl]-4-(1,1-dideuterio-2-methylpropyl)-1-methylpyridin-1-ium is [2H]C([2H])(c1cc[n+](C)c(-c2c(C)ccc3c2oc2c(-c4ccc(C5CCCC5)cc4)c(F)ccc23)c1)C(C)C.
What is the InChIKey of 2-[6-(4-cyclopentylphenyl)-7-fluoro-3-methyldibenzofuran-4-yl]-4-(1,1-dideuterio-2-methylpropyl)-1-methylpyridin-1-ium?
The InChIKey is AIZSEDCFOCWKFX-FKUWIZNHSA-N. The full InChI is InChI=1S/C34H35FNO/c1-21(2)19-23-17-18-36(4)30(20-23)31-22(3)9-14-27-28-15-16-29(35)32(34(28)37-33(27)31)26-12-10-25(11-13-26)24-7-5-6-8-24/h9-18,20-21,24H,5-8,19H2,1-4H3/q+1/i19D2.
What are the key properties of 2-[6-(4-cyclopentylphenyl)-7-fluoro-3-methyldibenzofuran-4-yl]-4-(1,1-dideuterio-2-methylpropyl)-1-methylpyridin-1-ium?
2-[6-(4-cyclopentylphenyl)-7-fluoro-3-methyldibenzofuran-4-yl]-4-(1,1-dideuterio-2-methylpropyl)-1-methylpyridin-1-ium has a molecular weight of 494.67 g/mol, XLogP of 9.05, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(4-cyclopentylphenyl)-7-fluoro-3-methyldibenzofuran-4-yl]-4-(1,1-dideuterio-2-methylpropyl)-1-methylpyridin-1-ium is sourced from PubChem (CID 166038392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).