6-[3-deuterio-1,6-dimethyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-9-fluoro-7-methyldibenzofuran-3-carbonitrile

C25H24FN2O+ — CID 163784030

About 6-[3-deuterio-1,6-dimethyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-9-fluoro-7-methyldibenzofuran-3-carbonitrile

6-[3-deuterio-1,6-dimethyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-9-fluoro-7-methyldibenzofuran-3-carbonitrile (PubChem CID 163784030) has the molecular formula C25H24FN2O+ and a molecular weight of 395.53 g/mol. Its IUPAC name is 6-[3-deuterio-1,6-dimethyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-9-fluoro-7-methyldibenzofuran-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[3-deuterio-1,6-dimethyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-9-fluoro-7-methyldibenzofuran-3-carbonitrile
• PubChem CID: 163784030
• Molecular Formula: C25H24FN2O+
• Molecular Weight: 395.53 g/mol
• Exact Mass: 395.24
• IUPAC Name: 6-[3-deuterio-1,6-dimethyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-9-fluoro-7-methyldibenzofuran-3-carbonitrile
• SMILES: [2H]c1c(C([2H])(C)C([2H])([2H])[2H])c(C([2H])([2H])[2H])c(C)[n+](C)c1-c1c(C)cc(F)c2c1oc1cc(C#N)ccc12
• InChI: InChI=1S/C25H24FN2O/c1-13(2)19-11-21(28(6)16(5)15(19)4)23-14(3)9-20(26)24-18-8-7-17(12-27)10-22(18)29-25(23)24/h7-11,13H,1-6H3/q+1/i1D3,4D3,11D,13D
• InChIKey: QNCQBPUOJUMAMW-AKHUUUSLSA-N
• XLogP: 6.14
• TPSA: 40.81 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	395.53
LogP ≤ 5	6.14
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-[3-deuterio-1,6-dimethyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-9-fluoro-7-methyldibenzofuran-3-carbonitrile?

The IUPAC name of 6-[3-deuterio-1,6-dimethyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-9-fluoro-7-methyldibenzofuran-3-carbonitrile (CID 163784030) is 6-[3-deuterio-1,6-dimethyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-9-fluoro-7-methyldibenzofuran-3-carbonitrile.

What is the SMILES notation for 6-[3-deuterio-1,6-dimethyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-9-fluoro-7-methyldibenzofuran-3-carbonitrile?

The canonical SMILES for 6-[3-deuterio-1,6-dimethyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-9-fluoro-7-methyldibenzofuran-3-carbonitrile is [2H]c1c(C([2H])(C)C([2H])([2H])[2H])c(C([2H])([2H])[2H])c(C)[n+](C)c1-c1c(C)cc(F)c2c1oc1cc(C#N)ccc12.

What is the InChIKey of 6-[3-deuterio-1,6-dimethyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-9-fluoro-7-methyldibenzofuran-3-carbonitrile?

The InChIKey is QNCQBPUOJUMAMW-AKHUUUSLSA-N. The full InChI is InChI=1S/C25H24FN2O/c1-13(2)19-11-21(28(6)16(5)15(19)4)23-14(3)9-20(26)24-18-8-7-17(12-27)10-22(18)29-25(23)24/h7-11,13H,1-6H3/q+1/i1D3,4D3,11D,13D.

What are the key properties of 6-[3-deuterio-1,6-dimethyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-9-fluoro-7-methyldibenzofuran-3-carbonitrile?

6-[3-deuterio-1,6-dimethyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-9-fluoro-7-methyldibenzofuran-3-carbonitrile has a molecular weight of 395.53 g/mol, XLogP of 6.14, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-deuterio-1,6-dimethyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-9-fluoro-7-methyldibenzofuran-3-carbonitrile is sourced from PubChem (CID 163784030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).