6-[1,5-dimethyl-4-(2-methylpropyl)pyridin-1-ium-2-yl]-7,9-dimethyl-4-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-1-carbonitrile

C32H31N2O+ — CID 162505788

About 6-[1,5-dimethyl-4-(2-methylpropyl)pyridin-1-ium-2-yl]-7,9-dimethyl-4-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-1-carbonitrile

6-[1,5-dimethyl-4-(2-methylpropyl)pyridin-1-ium-2-yl]-7,9-dimethyl-4-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-1-carbonitrile (PubChem CID 162505788) has the molecular formula C32H31N2O+ and a molecular weight of 464.64 g/mol. Its IUPAC name is 6-[1,5-dimethyl-4-(2-methylpropyl)pyridin-1-ium-2-yl]-7,9-dimethyl-4-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-1-carbonitrile.

Molecular Properties

• Compound Name: 6-[1,5-dimethyl-4-(2-methylpropyl)pyridin-1-ium-2-yl]-7,9-dimethyl-4-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-1-carbonitrile
• PubChem CID: 162505788
• Molecular Formula: C32H31N2O+
• Molecular Weight: 464.64 g/mol
• Exact Mass: 464.27
• IUPAC Name: 6-[1,5-dimethyl-4-(2-methylpropyl)pyridin-1-ium-2-yl]-7,9-dimethyl-4-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-1-carbonitrile
• SMILES: [2H]c1c([2H])c([2H])c(-c2ccc(C#N)c3c2oc2c(-c4cc(CC(C)C)c(C)c[n+]4C)c(C)cc(C)c23)c([2H])c1[2H]
• InChI: InChI=1S/C32H31N2O/c1-19(2)14-25-16-27(34(6)18-22(25)5)28-20(3)15-21(4)29-30-24(17-33)12-13-26(31(30)35-32(28)29)23-10-8-7-9-11-23/h7-13,15-16,18-19H,14H2,1-6H3/q+1/i7D,8D,9D,10D,11D
• InChIKey: FDDVGDTYRJBFET-RAGZBHKVSA-N
• XLogP: 7.74
• TPSA: 40.81 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.64
LogP ≤ 5	7.74
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-[1,5-dimethyl-4-(2-methylpropyl)pyridin-1-ium-2-yl]-7,9-dimethyl-4-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-1-carbonitrile?

The IUPAC name of 6-[1,5-dimethyl-4-(2-methylpropyl)pyridin-1-ium-2-yl]-7,9-dimethyl-4-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-1-carbonitrile (CID 162505788) is 6-[1,5-dimethyl-4-(2-methylpropyl)pyridin-1-ium-2-yl]-7,9-dimethyl-4-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-1-carbonitrile.

What is the SMILES notation for 6-[1,5-dimethyl-4-(2-methylpropyl)pyridin-1-ium-2-yl]-7,9-dimethyl-4-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-1-carbonitrile?

The canonical SMILES for 6-[1,5-dimethyl-4-(2-methylpropyl)pyridin-1-ium-2-yl]-7,9-dimethyl-4-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-1-carbonitrile is [2H]c1c([2H])c([2H])c(-c2ccc(C#N)c3c2oc2c(-c4cc(CC(C)C)c(C)c[n+]4C)c(C)cc(C)c23)c([2H])c1[2H].

What is the InChIKey of 6-[1,5-dimethyl-4-(2-methylpropyl)pyridin-1-ium-2-yl]-7,9-dimethyl-4-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-1-carbonitrile?

The InChIKey is FDDVGDTYRJBFET-RAGZBHKVSA-N. The full InChI is InChI=1S/C32H31N2O/c1-19(2)14-25-16-27(34(6)18-22(25)5)28-20(3)15-21(4)29-30-24(17-33)12-13-26(31(30)35-32(28)29)23-10-8-7-9-11-23/h7-13,15-16,18-19H,14H2,1-6H3/q+1/i7D,8D,9D,10D,11D.

What are the key properties of 6-[1,5-dimethyl-4-(2-methylpropyl)pyridin-1-ium-2-yl]-7,9-dimethyl-4-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-1-carbonitrile?

6-[1,5-dimethyl-4-(2-methylpropyl)pyridin-1-ium-2-yl]-7,9-dimethyl-4-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-1-carbonitrile has a molecular weight of 464.64 g/mol, XLogP of 7.74, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[1,5-dimethyl-4-(2-methylpropyl)pyridin-1-ium-2-yl]-7,9-dimethyl-4-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-1-carbonitrile is sourced from PubChem (CID 162505788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).