4-[4-(1-deuteriocyclopentyl)phenyl]-6-[4-fluoro-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyldibenzofuran-3-carbonitrile

C32H28FN2O+ — CID 166037899

About 4-[4-(1-deuteriocyclopentyl)phenyl]-6-[4-fluoro-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyldibenzofuran-3-carbonitrile

4-[4-(1-deuteriocyclopentyl)phenyl]-6-[4-fluoro-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyldibenzofuran-3-carbonitrile (PubChem CID 166037899) has the molecular formula C32H28FN2O+ and a molecular weight of 479.61 g/mol. Its IUPAC name is 4-[4-(1-deuteriocyclopentyl)phenyl]-6-[4-fluoro-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyldibenzofuran-3-carbonitrile.

Molecular Properties

• Compound Name: 4-[4-(1-deuteriocyclopentyl)phenyl]-6-[4-fluoro-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyldibenzofuran-3-carbonitrile
• PubChem CID: 166037899
• Molecular Formula: C32H28FN2O+
• Molecular Weight: 479.61 g/mol
• Exact Mass: 479.24
• IUPAC Name: 4-[4-(1-deuteriocyclopentyl)phenyl]-6-[4-fluoro-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyldibenzofuran-3-carbonitrile
• SMILES: [2H]C([2H])([2H])c1c[n+](C)c(-c2c(C)ccc3c2oc2c(-c4ccc(C5([2H])CCCC5)cc4)c(C#N)ccc23)cc1F
• InChI: InChI=1S/C32H28FN2O/c1-19-8-14-25-26-15-13-24(17-34)30(23-11-9-22(10-12-23)21-6-4-5-7-21)32(26)36-31(25)29(19)28-16-27(33)20(2)18-35(28)3/h8-16,18,21H,4-7H2,1-3H3/q+1/i2D3,21D
• InChIKey: RDQOZSGNJCZZLU-SDZXPHCCSA-N
• XLogP: 8.03
• TPSA: 40.81 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.61
LogP ≤ 5	8.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1-deuteriocyclopentyl)phenyl]-6-[4-fluoro-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyldibenzofuran-3-carbonitrile?

The IUPAC name of 4-[4-(1-deuteriocyclopentyl)phenyl]-6-[4-fluoro-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyldibenzofuran-3-carbonitrile (CID 166037899) is 4-[4-(1-deuteriocyclopentyl)phenyl]-6-[4-fluoro-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyldibenzofuran-3-carbonitrile.

What is the SMILES notation for 4-[4-(1-deuteriocyclopentyl)phenyl]-6-[4-fluoro-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyldibenzofuran-3-carbonitrile?

The canonical SMILES for 4-[4-(1-deuteriocyclopentyl)phenyl]-6-[4-fluoro-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyldibenzofuran-3-carbonitrile is [2H]C([2H])([2H])c1c[n+](C)c(-c2c(C)ccc3c2oc2c(-c4ccc(C5([2H])CCCC5)cc4)c(C#N)ccc23)cc1F.

What is the InChIKey of 4-[4-(1-deuteriocyclopentyl)phenyl]-6-[4-fluoro-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyldibenzofuran-3-carbonitrile?

The InChIKey is RDQOZSGNJCZZLU-SDZXPHCCSA-N. The full InChI is InChI=1S/C32H28FN2O/c1-19-8-14-25-26-15-13-24(17-34)30(23-11-9-22(10-12-23)21-6-4-5-7-21)32(26)36-31(25)29(19)28-16-27(33)20(2)18-35(28)3/h8-16,18,21H,4-7H2,1-3H3/q+1/i2D3,21D.

What are the key properties of 4-[4-(1-deuteriocyclopentyl)phenyl]-6-[4-fluoro-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyldibenzofuran-3-carbonitrile?

4-[4-(1-deuteriocyclopentyl)phenyl]-6-[4-fluoro-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyldibenzofuran-3-carbonitrile has a molecular weight of 479.61 g/mol, XLogP of 8.03, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(1-deuteriocyclopentyl)phenyl]-6-[4-fluoro-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyldibenzofuran-3-carbonitrile is sourced from PubChem (CID 166037899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).