6-(4-cyclopentyl-1,6-dimethylpyridin-1-ium-2-yl)-3,7-dimethyl-4-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-2-carbonitrile

C33H31N2O+ — CID 163680121

About 6-(4-cyclopentyl-1,6-dimethylpyridin-1-ium-2-yl)-3,7-dimethyl-4-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-2-carbonitrile

6-(4-cyclopentyl-1,6-dimethylpyridin-1-ium-2-yl)-3,7-dimethyl-4-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-2-carbonitrile (PubChem CID 163680121) has the molecular formula C33H31N2O+ and a molecular weight of 476.65 g/mol. Its IUPAC name is 6-(4-cyclopentyl-1,6-dimethylpyridin-1-ium-2-yl)-3,7-dimethyl-4-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-2-carbonitrile.

Molecular Properties

• Compound Name: 6-(4-cyclopentyl-1,6-dimethylpyridin-1-ium-2-yl)-3,7-dimethyl-4-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-2-carbonitrile
• PubChem CID: 163680121
• Molecular Formula: C33H31N2O+
• Molecular Weight: 476.65 g/mol
• Exact Mass: 476.27
• IUPAC Name: 6-(4-cyclopentyl-1,6-dimethylpyridin-1-ium-2-yl)-3,7-dimethyl-4-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-2-carbonitrile
• SMILES: [2H]c1c([2H])c([2H])c(-c2c(C)c(C#N)cc3c2oc2c(-c4cc(C5CCCC5)cc(C)[n+]4C)c(C)ccc23)c([2H])c1[2H]
• InChI: InChI=1S/C33H31N2O/c1-20-14-15-27-28-17-26(19-34)22(3)31(24-12-6-5-7-13-24)33(28)36-32(27)30(20)29-18-25(16-21(2)35(29)4)23-10-8-9-11-23/h5-7,12-18,23H,8-11H2,1-4H3/q+1/i5D,6D,7D,12D,13D
• InChIKey: PPKUCDXPNRIKJR-LSRHVHRESA-N
• XLogP: 8.20
• TPSA: 40.81 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.65
LogP ≤ 5	8.20
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 6-(4-cyclopentyl-1,6-dimethylpyridin-1-ium-2-yl)-3,7-dimethyl-4-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-2-carbonitrile?

The IUPAC name of 6-(4-cyclopentyl-1,6-dimethylpyridin-1-ium-2-yl)-3,7-dimethyl-4-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-2-carbonitrile (CID 163680121) is 6-(4-cyclopentyl-1,6-dimethylpyridin-1-ium-2-yl)-3,7-dimethyl-4-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-2-carbonitrile.

What is the SMILES notation for 6-(4-cyclopentyl-1,6-dimethylpyridin-1-ium-2-yl)-3,7-dimethyl-4-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-2-carbonitrile?

The canonical SMILES for 6-(4-cyclopentyl-1,6-dimethylpyridin-1-ium-2-yl)-3,7-dimethyl-4-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-2-carbonitrile is [2H]c1c([2H])c([2H])c(-c2c(C)c(C#N)cc3c2oc2c(-c4cc(C5CCCC5)cc(C)[n+]4C)c(C)ccc23)c([2H])c1[2H].

What is the InChIKey of 6-(4-cyclopentyl-1,6-dimethylpyridin-1-ium-2-yl)-3,7-dimethyl-4-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-2-carbonitrile?

The InChIKey is PPKUCDXPNRIKJR-LSRHVHRESA-N. The full InChI is InChI=1S/C33H31N2O/c1-20-14-15-27-28-17-26(19-34)22(3)31(24-12-6-5-7-13-24)33(28)36-32(27)30(20)29-18-25(16-21(2)35(29)4)23-10-8-9-11-23/h5-7,12-18,23H,8-11H2,1-4H3/q+1/i5D,6D,7D,12D,13D.

What are the key properties of 6-(4-cyclopentyl-1,6-dimethylpyridin-1-ium-2-yl)-3,7-dimethyl-4-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-2-carbonitrile?

6-(4-cyclopentyl-1,6-dimethylpyridin-1-ium-2-yl)-3,7-dimethyl-4-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-2-carbonitrile has a molecular weight of 476.65 g/mol, XLogP of 8.20, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-cyclopentyl-1,6-dimethylpyridin-1-ium-2-yl)-3,7-dimethyl-4-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-2-carbonitrile is sourced from PubChem (CID 163680121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).