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

C35H28FN2O+ — CID 169282581

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

6-[5-fluoro-4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methylpyridin-1-ium-2-yl]-7-methyl-4-(4-phenylphenyl)dibenzofuran-1-carbonitrile (PubChem CID 169282581) has the molecular formula C35H28FN2O+ and a molecular weight of 518.66 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-(4-phenylphenyl)dibenzofuran-1-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-(4-phenylphenyl)dibenzofuran-1-carbonitrile
• PubChem CID: 169282581
• Molecular Formula: C35H28FN2O+
• Molecular Weight: 518.66 g/mol
• Exact Mass: 518.26
• 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-(4-phenylphenyl)dibenzofuran-1-carbonitrile
• SMILES: [2H]C([2H])([2H])C([2H])(c1cc(-c2c(C)ccc3c2oc2c(-c4ccc(-c5ccccc5)cc4)ccc(C#N)c23)[n+](C)cc1F)C([2H])([2H])[2H]
• InChI: InChI=1S/C35H28FN2O/c1-21(2)29-18-31(38(4)20-30(29)36)32-22(3)10-16-28-33-26(19-37)15-17-27(34(33)39-35(28)32)25-13-11-24(12-14-25)23-8-6-5-7-9-23/h5-18,20-21H,1-4H3/q+1/i1D3,2D3,21D
• InChIKey: WGPKFIQSOPNUDS-PRCNHKIYSA-N
• XLogP: 8.85
• TPSA: 40.81 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.66
LogP ≤ 5	8.85
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-(4-phenylphenyl)dibenzofuran-1-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-(4-phenylphenyl)dibenzofuran-1-carbonitrile (CID 169282581) is 6-[5-fluoro-4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methylpyridin-1-ium-2-yl]-7-methyl-4-(4-phenylphenyl)dibenzofuran-1-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-(4-phenylphenyl)dibenzofuran-1-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-(4-phenylphenyl)dibenzofuran-1-carbonitrile is [2H]C([2H])([2H])C([2H])(c1cc(-c2c(C)ccc3c2oc2c(-c4ccc(-c5ccccc5)cc4)ccc(C#N)c23)[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-(4-phenylphenyl)dibenzofuran-1-carbonitrile?

The InChIKey is WGPKFIQSOPNUDS-PRCNHKIYSA-N. The full InChI is InChI=1S/C35H28FN2O/c1-21(2)29-18-31(38(4)20-30(29)36)32-22(3)10-16-28-33-26(19-37)15-17-27(34(33)39-35(28)32)25-13-11-24(12-14-25)23-8-6-5-7-9-23/h5-18,20-21H,1-4H3/q+1/i1D3,2D3,21D.

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-(4-phenylphenyl)dibenzofuran-1-carbonitrile?

6-[5-fluoro-4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methylpyridin-1-ium-2-yl]-7-methyl-4-(4-phenylphenyl)dibenzofuran-1-carbonitrile has a molecular weight of 518.66 g/mol, XLogP of 8.85, 6 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-(4-phenylphenyl)dibenzofuran-1-carbonitrile is sourced from PubChem (CID 169282581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).