2-[6-[4-(1,4-dideuterio-4-phenylcyclohexyl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methyl-4-(trideuteriomethyl)pyridin-1-ium

C38H35FNO+ — CID 166037895

IUPAC2-[6-[4-(1,4-dideuterio-4-phenylcyclohexyl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methyl-4-(trideuteriomethyl)pyridin-1-ium
SMILES[2H]C([2H])([2H])c1cc[n+](C)c(-c2c(C)ccc3c2oc2c(-c4ccc(C5([2H])CCC([2H])(c6ccccc6)CC5)cc4)c(F)ccc23)c1
InChIInChI=1S/C38H35FNO/c1-24-21-22-40(3)34(23-24)35-25(2)9-18-31-32-19-20-33(39)36(38(32)41-37(31)35)30-16-14-29(15-17-30)28-12-10-27(11-13-28)26-7-5-4-6-8-26/h4-9,14-23,27-28H,10-13H2,1-3H3/q+1/i1D3,27D,28D
InChIKeyFXAQLLMJMHFFPP-GHGKUQCRSA-N
MW545.73 g/mol
LogP9.94
Rot. Bonds5

About 2-[6-[4-(1,4-dideuterio-4-phenylcyclohexyl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methyl-4-(trideuteriomethyl)pyridin-1-ium

2-[6-[4-(1,4-dideuterio-4-phenylcyclohexyl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methyl-4-(trideuteriomethyl)pyridin-1-ium (PubChem CID 166037895) has the molecular formula C38H35FNO+ and a molecular weight of 545.73 g/mol. Its IUPAC name is 2-[6-[4-(1,4-dideuterio-4-phenylcyclohexyl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methyl-4-(trideuteriomethyl)pyridin-1-ium.

Molecular Properties

Compound Name2-[6-[4-(1,4-dideuterio-4-phenylcyclohexyl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methyl-4-(trideuteriomethyl)pyridin-1-ium
PubChem CID166037895
Molecular FormulaC38H35FNO+
Molecular Weight545.73 g/mol
Exact Mass545.30
IUPAC Name2-[6-[4-(1,4-dideuterio-4-phenylcyclohexyl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methyl-4-(trideuteriomethyl)pyridin-1-ium
SMILES[2H]C([2H])([2H])c1cc[n+](C)c(-c2c(C)ccc3c2oc2c(-c4ccc(C5([2H])CCC([2H])(c6ccccc6)CC5)cc4)c(F)ccc23)c1
InChIInChI=1S/C38H35FNO/c1-24-21-22-40(3)34(23-24)35-25(2)9-18-31-32-19-20-33(39)36(38(32)41-37(31)35)30-16-14-29(15-17-30)28-12-10-27(11-13-28)26-7-5-4-6-8-26/h4-9,14-23,27-28H,10-13H2,1-3H3/q+1/i1D3,27D,28D
InChIKeyFXAQLLMJMHFFPP-GHGKUQCRSA-N
XLogP9.94
TPSA17.02 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.73
LogP ≤ 59.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-[6-[4-(1,4-dideuterio-4-phenylcyclohexyl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methyl-4-(trideuteriomethyl)pyridin-1-ium with MolForge

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Related Compounds

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-[6-[4-(4-cyclohexyl-1-deuteriocyclohexyl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-4-fluoro-1-methylpyridin-1-ium
CID 166038166
2-[6-[4-(1-deuteriocyclohexyl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166037825
2-[6-[4-[4-(1-deuteriocyclohexyl)phenyl]phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 164849822
4-[4-(4-cyclohexyl-1-deuteriocyclohexyl)phenyl]-7-methyl-6-[1-methyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]dibenzofuran-3-carbonitrile
CID 166038274
2-[6-(4-cyclopentylphenyl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methyl-4-phenylpyridin-1-ium
CID 166038359
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-[7-fluoro-3-methyl-6-(3-phenylphenyl)dibenzofuran-4-yl]-1,4-dimethylpyridin-1-ium
CID 164849884
6-(1,4-dimethylpyridin-1-ium-2-yl)-7-methyl-4-[4-(4-phenylcyclohexyl)phenyl]dibenzofuran-3-carbonitrile
CID 166037796
2-[7-fluoro-3-methyl-6-[4-(4-methylcyclohexyl)phenyl]dibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166037982
2-[6-(4-cyclohexylphenyl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166038050
2-(1-deuteriocyclohexyl)-7-methyl-8-[1-methyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine
CID 164797804

Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-(1,4-dideuterio-4-phenylcyclohexyl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methyl-4-(trideuteriomethyl)pyridin-1-ium?
The IUPAC name of 2-[6-[4-(1,4-dideuterio-4-phenylcyclohexyl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methyl-4-(trideuteriomethyl)pyridin-1-ium (CID 166037895) is 2-[6-[4-(1,4-dideuterio-4-phenylcyclohexyl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methyl-4-(trideuteriomethyl)pyridin-1-ium.
What is the SMILES notation for 2-[6-[4-(1,4-dideuterio-4-phenylcyclohexyl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methyl-4-(trideuteriomethyl)pyridin-1-ium?
The canonical SMILES for 2-[6-[4-(1,4-dideuterio-4-phenylcyclohexyl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methyl-4-(trideuteriomethyl)pyridin-1-ium is [2H]C([2H])([2H])c1cc[n+](C)c(-c2c(C)ccc3c2oc2c(-c4ccc(C5([2H])CCC([2H])(c6ccccc6)CC5)cc4)c(F)ccc23)c1.
What is the InChIKey of 2-[6-[4-(1,4-dideuterio-4-phenylcyclohexyl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methyl-4-(trideuteriomethyl)pyridin-1-ium?
The InChIKey is FXAQLLMJMHFFPP-GHGKUQCRSA-N. The full InChI is InChI=1S/C38H35FNO/c1-24-21-22-40(3)34(23-24)35-25(2)9-18-31-32-19-20-33(39)36(38(32)41-37(31)35)30-16-14-29(15-17-30)28-12-10-27(11-13-28)26-7-5-4-6-8-26/h4-9,14-23,27-28H,10-13H2,1-3H3/q+1/i1D3,27D,28D.
What are the key properties of 2-[6-[4-(1,4-dideuterio-4-phenylcyclohexyl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methyl-4-(trideuteriomethyl)pyridin-1-ium?
2-[6-[4-(1,4-dideuterio-4-phenylcyclohexyl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methyl-4-(trideuteriomethyl)pyridin-1-ium has a molecular weight of 545.73 g/mol, XLogP of 9.94, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[4-(1,4-dideuterio-4-phenylcyclohexyl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methyl-4-(trideuteriomethyl)pyridin-1-ium is sourced from PubChem (CID 166037895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).