6-[5-fluoro-4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methylpyridin-1-ium-2-yl]-7-methyl-4-naphthalen-2-yldibenzofuran-2-carbonitrile

C33H26FN2O+ — CID 169282786

About 6-[5-fluoro-4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methylpyridin-1-ium-2-yl]-7-methyl-4-naphthalen-2-yldibenzofuran-2-carbonitrile

6-[5-fluoro-4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methylpyridin-1-ium-2-yl]-7-methyl-4-naphthalen-2-yldibenzofuran-2-carbonitrile (PubChem CID 169282786) has the molecular formula C33H26FN2O+ and a molecular weight of 492.62 g/mol. Its IUPAC name is 6-[5-fluoro-4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methylpyridin-1-ium-2-yl]-7-methyl-4-naphthalen-2-yldibenzofuran-2-carbonitrile.

Molecular Properties

• Compound Name: 6-[5-fluoro-4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methylpyridin-1-ium-2-yl]-7-methyl-4-naphthalen-2-yldibenzofuran-2-carbonitrile
• PubChem CID: 169282786
• Molecular Formula: C33H26FN2O+
• Molecular Weight: 492.62 g/mol
• Exact Mass: 492.25
• IUPAC Name: 6-[5-fluoro-4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methylpyridin-1-ium-2-yl]-7-methyl-4-naphthalen-2-yldibenzofuran-2-carbonitrile
• SMILES: [2H]C([2H])([2H])C([2H])(c1cc(-c2c(C)ccc3c2oc2c(-c4ccc5ccccc5c4)cc(C#N)cc23)[n+](C)cc1F)C([2H])([2H])[2H]
• InChI: InChI=1S/C33H26FN2O/c1-19(2)26-16-30(36(4)18-29(26)34)31-20(3)9-12-25-28-14-21(17-35)13-27(32(28)37-33(25)31)24-11-10-22-7-5-6-8-23(22)15-24/h5-16,18-19H,1-4H3/q+1/i1D3,2D3,19D
• InChIKey: KJHMACFSALIJNH-HXAWLNHQSA-N
• XLogP: 8.34
• TPSA: 40.81 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.62
LogP ≤ 5	8.34
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-[5-fluoro-4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methylpyridin-1-ium-2-yl]-7-methyl-4-naphthalen-2-yldibenzofuran-2-carbonitrile?

The IUPAC name of 6-[5-fluoro-4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methylpyridin-1-ium-2-yl]-7-methyl-4-naphthalen-2-yldibenzofuran-2-carbonitrile (CID 169282786) is 6-[5-fluoro-4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methylpyridin-1-ium-2-yl]-7-methyl-4-naphthalen-2-yldibenzofuran-2-carbonitrile.

What is the SMILES notation for 6-[5-fluoro-4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methylpyridin-1-ium-2-yl]-7-methyl-4-naphthalen-2-yldibenzofuran-2-carbonitrile?

The canonical SMILES for 6-[5-fluoro-4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methylpyridin-1-ium-2-yl]-7-methyl-4-naphthalen-2-yldibenzofuran-2-carbonitrile is [2H]C([2H])([2H])C([2H])(c1cc(-c2c(C)ccc3c2oc2c(-c4ccc5ccccc5c4)cc(C#N)cc23)[n+](C)cc1F)C([2H])([2H])[2H].

What is the InChIKey of 6-[5-fluoro-4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methylpyridin-1-ium-2-yl]-7-methyl-4-naphthalen-2-yldibenzofuran-2-carbonitrile?

The InChIKey is KJHMACFSALIJNH-HXAWLNHQSA-N. The full InChI is InChI=1S/C33H26FN2O/c1-19(2)26-16-30(36(4)18-29(26)34)31-20(3)9-12-25-28-14-21(17-35)13-27(32(28)37-33(25)31)24-11-10-22-7-5-6-8-23(22)15-24/h5-16,18-19H,1-4H3/q+1/i1D3,2D3,19D.

What are the key properties of 6-[5-fluoro-4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methylpyridin-1-ium-2-yl]-7-methyl-4-naphthalen-2-yldibenzofuran-2-carbonitrile?

6-[5-fluoro-4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methylpyridin-1-ium-2-yl]-7-methyl-4-naphthalen-2-yldibenzofuran-2-carbonitrile has a molecular weight of 492.62 g/mol, XLogP of 8.34, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-fluoro-4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methylpyridin-1-ium-2-yl]-7-methyl-4-naphthalen-2-yldibenzofuran-2-carbonitrile is sourced from PubChem (CID 169282786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).