4-[4-(4-cyclohexyl-1-deuteriocyclohexyl)phenyl]-7-methyl-6-[1-methyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]dibenzofuran-3-carbonitrile

C39H41N2O+ — CID 166038274

About 4-[4-(4-cyclohexyl-1-deuteriocyclohexyl)phenyl]-7-methyl-6-[1-methyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]dibenzofuran-3-carbonitrile

4-[4-(4-cyclohexyl-1-deuteriocyclohexyl)phenyl]-7-methyl-6-[1-methyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]dibenzofuran-3-carbonitrile (PubChem CID 166038274) has the molecular formula C39H41N2O+ and a molecular weight of 557.79 g/mol. Its IUPAC name is 4-[4-(4-cyclohexyl-1-deuteriocyclohexyl)phenyl]-7-methyl-6-[1-methyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]dibenzofuran-3-carbonitrile.

Molecular Properties

• Compound Name: 4-[4-(4-cyclohexyl-1-deuteriocyclohexyl)phenyl]-7-methyl-6-[1-methyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]dibenzofuran-3-carbonitrile
• PubChem CID: 166038274
• Molecular Formula: C39H41N2O+
• Molecular Weight: 557.79 g/mol
• Exact Mass: 557.35
• IUPAC Name: 4-[4-(4-cyclohexyl-1-deuteriocyclohexyl)phenyl]-7-methyl-6-[1-methyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]dibenzofuran-3-carbonitrile
• SMILES: [2H]C([2H])([2H])c1cc[n+](C)c(-c2c(C)ccc3c2oc2c(-c4ccc(C5([2H])CCC(C6CCCCC6)CC5)cc4)c(C#N)ccc23)c1
• InChI: InChI=1S/C39H41N2O/c1-25-21-22-41(3)35(23-25)36-26(2)9-19-33-34-20-18-32(24-40)37(39(34)42-38(33)36)31-16-14-30(15-17-31)29-12-10-28(11-13-29)27-7-5-4-6-8-27/h9,14-23,27-29H,4-8,10-13H2,1-3H3/q+1/i1D3,29D
• InChIKey: CTPXGHSDOJAQHD-QUWJVJMOSA-N
• XLogP: 10.09
• TPSA: 40.81 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.79
LogP ≤ 5	10.09
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-(4-cyclohexyl-1-deuteriocyclohexyl)phenyl]-7-methyl-6-[1-methyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]dibenzofuran-3-carbonitrile?

The IUPAC name of 4-[4-(4-cyclohexyl-1-deuteriocyclohexyl)phenyl]-7-methyl-6-[1-methyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]dibenzofuran-3-carbonitrile (CID 166038274) is 4-[4-(4-cyclohexyl-1-deuteriocyclohexyl)phenyl]-7-methyl-6-[1-methyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]dibenzofuran-3-carbonitrile.

What is the SMILES notation for 4-[4-(4-cyclohexyl-1-deuteriocyclohexyl)phenyl]-7-methyl-6-[1-methyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]dibenzofuran-3-carbonitrile?

The canonical SMILES for 4-[4-(4-cyclohexyl-1-deuteriocyclohexyl)phenyl]-7-methyl-6-[1-methyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]dibenzofuran-3-carbonitrile is [2H]C([2H])([2H])c1cc[n+](C)c(-c2c(C)ccc3c2oc2c(-c4ccc(C5([2H])CCC(C6CCCCC6)CC5)cc4)c(C#N)ccc23)c1.

What is the InChIKey of 4-[4-(4-cyclohexyl-1-deuteriocyclohexyl)phenyl]-7-methyl-6-[1-methyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]dibenzofuran-3-carbonitrile?

The InChIKey is CTPXGHSDOJAQHD-QUWJVJMOSA-N. The full InChI is InChI=1S/C39H41N2O/c1-25-21-22-41(3)35(23-25)36-26(2)9-19-33-34-20-18-32(24-40)37(39(34)42-38(33)36)31-16-14-30(15-17-31)29-12-10-28(11-13-29)27-7-5-4-6-8-27/h9,14-23,27-29H,4-8,10-13H2,1-3H3/q+1/i1D3,29D.

What are the key properties of 4-[4-(4-cyclohexyl-1-deuteriocyclohexyl)phenyl]-7-methyl-6-[1-methyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]dibenzofuran-3-carbonitrile?

4-[4-(4-cyclohexyl-1-deuteriocyclohexyl)phenyl]-7-methyl-6-[1-methyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]dibenzofuran-3-carbonitrile has a molecular weight of 557.79 g/mol, XLogP of 10.09, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(4-cyclohexyl-1-deuteriocyclohexyl)phenyl]-7-methyl-6-[1-methyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]dibenzofuran-3-carbonitrile is sourced from PubChem (CID 166038274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).