4-[4-(4-tert-butyl-1-deuteriocyclohexyl)phenyl]-6-[4-fluoro-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]dibenzofuran-3-carbonitrile

C36H36FN2O+ — CID 166037671

About 4-[4-(4-tert-butyl-1-deuteriocyclohexyl)phenyl]-6-[4-fluoro-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]dibenzofuran-3-carbonitrile

4-[4-(4-tert-butyl-1-deuteriocyclohexyl)phenyl]-6-[4-fluoro-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]dibenzofuran-3-carbonitrile (PubChem CID 166037671) has the molecular formula C36H36FN2O+ and a molecular weight of 535.72 g/mol. Its IUPAC name is 4-[4-(4-tert-butyl-1-deuteriocyclohexyl)phenyl]-6-[4-fluoro-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]dibenzofuran-3-carbonitrile.

Molecular Properties

• Compound Name: 4-[4-(4-tert-butyl-1-deuteriocyclohexyl)phenyl]-6-[4-fluoro-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]dibenzofuran-3-carbonitrile
• PubChem CID: 166037671
• Molecular Formula: C36H36FN2O+
• Molecular Weight: 535.72 g/mol
• Exact Mass: 535.31
• IUPAC Name: 4-[4-(4-tert-butyl-1-deuteriocyclohexyl)phenyl]-6-[4-fluoro-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]dibenzofuran-3-carbonitrile
• SMILES: [2H]C([2H])([2H])c1c[n+](C)c(-c2cccc3c2oc2c(-c4ccc(C5([2H])CCC(C(C)(C)C)CC5)cc4)c(C#N)ccc23)cc1F
• InChI: InChI=1S/C36H36FN2O/c1-22-21-39(5)32(19-31(22)37)30-8-6-7-28-29-18-15-26(20-38)33(35(29)40-34(28)30)25-11-9-23(10-12-25)24-13-16-27(17-14-24)36(2,3)4/h6-12,15,18-19,21,24,27H,13-14,16-17H2,1-5H3/q+1/i1D3,24D
• InChIKey: WWJDDWDVXCVOFQ-WRUCKOCLSA-N
• XLogP: 9.38
• TPSA: 40.81 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.72
LogP ≤ 5	9.38
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-tert-butyl-1-deuteriocyclohexyl)phenyl]-6-[4-fluoro-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]dibenzofuran-3-carbonitrile?

The IUPAC name of 4-[4-(4-tert-butyl-1-deuteriocyclohexyl)phenyl]-6-[4-fluoro-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]dibenzofuran-3-carbonitrile (CID 166037671) is 4-[4-(4-tert-butyl-1-deuteriocyclohexyl)phenyl]-6-[4-fluoro-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]dibenzofuran-3-carbonitrile.

What is the SMILES notation for 4-[4-(4-tert-butyl-1-deuteriocyclohexyl)phenyl]-6-[4-fluoro-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]dibenzofuran-3-carbonitrile?

The canonical SMILES for 4-[4-(4-tert-butyl-1-deuteriocyclohexyl)phenyl]-6-[4-fluoro-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]dibenzofuran-3-carbonitrile is [2H]C([2H])([2H])c1c[n+](C)c(-c2cccc3c2oc2c(-c4ccc(C5([2H])CCC(C(C)(C)C)CC5)cc4)c(C#N)ccc23)cc1F.

What is the InChIKey of 4-[4-(4-tert-butyl-1-deuteriocyclohexyl)phenyl]-6-[4-fluoro-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]dibenzofuran-3-carbonitrile?

The InChIKey is WWJDDWDVXCVOFQ-WRUCKOCLSA-N. The full InChI is InChI=1S/C36H36FN2O/c1-22-21-39(5)32(19-31(22)37)30-8-6-7-28-29-18-15-26(20-38)33(35(29)40-34(28)30)25-11-9-23(10-12-25)24-13-16-27(17-14-24)36(2,3)4/h6-12,15,18-19,21,24,27H,13-14,16-17H2,1-5H3/q+1/i1D3,24D.

What are the key properties of 4-[4-(4-tert-butyl-1-deuteriocyclohexyl)phenyl]-6-[4-fluoro-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]dibenzofuran-3-carbonitrile?

4-[4-(4-tert-butyl-1-deuteriocyclohexyl)phenyl]-6-[4-fluoro-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]dibenzofuran-3-carbonitrile has a molecular weight of 535.72 g/mol, XLogP of 9.38, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(4-tert-butyl-1-deuteriocyclohexyl)phenyl]-6-[4-fluoro-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]dibenzofuran-3-carbonitrile is sourced from PubChem (CID 166037671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).