4-(9,9-dimethylfluoren-2-yl)-7-methyl-6-(3,5,6-trideuterio-4-fluoro-1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile

C35H26FN2O+ — CID 169282688

About 4-(9,9-dimethylfluoren-2-yl)-7-methyl-6-(3,5,6-trideuterio-4-fluoro-1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile

4-(9,9-dimethylfluoren-2-yl)-7-methyl-6-(3,5,6-trideuterio-4-fluoro-1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile (PubChem CID 169282688) has the molecular formula C35H26FN2O+ and a molecular weight of 512.62 g/mol. Its IUPAC name is 4-(9,9-dimethylfluoren-2-yl)-7-methyl-6-(3,5,6-trideuterio-4-fluoro-1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile.

Molecular Properties

• Compound Name: 4-(9,9-dimethylfluoren-2-yl)-7-methyl-6-(3,5,6-trideuterio-4-fluoro-1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
• PubChem CID: 169282688
• Molecular Formula: C35H26FN2O+
• Molecular Weight: 512.62 g/mol
• Exact Mass: 512.22
• IUPAC Name: 4-(9,9-dimethylfluoren-2-yl)-7-methyl-6-(3,5,6-trideuterio-4-fluoro-1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
• SMILES: [2H]c1c(F)c([2H])c(-c2c(C)ccc3c2oc2c(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)c(C#N)ccc23)[n+](C)c1[2H]
• InChI: InChI=1S/C35H26FN2O/c1-20-9-12-26-27-14-11-22(19-37)32(34(27)39-33(26)31(20)30-18-23(36)15-16-38(30)4)21-10-13-25-24-7-5-6-8-28(24)35(2,3)29(25)17-21/h5-18H,1-4H3/q+1/i15D,16D,18D
• InChIKey: CGTNWGLHEHISNS-WHOLUSDQSA-N
• XLogP: 8.37
• TPSA: 40.81 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.62
LogP ≤ 5	8.37
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-(9,9-dimethylfluoren-2-yl)-7-methyl-6-(3,5,6-trideuterio-4-fluoro-1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile?

The IUPAC name of 4-(9,9-dimethylfluoren-2-yl)-7-methyl-6-(3,5,6-trideuterio-4-fluoro-1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile (CID 169282688) is 4-(9,9-dimethylfluoren-2-yl)-7-methyl-6-(3,5,6-trideuterio-4-fluoro-1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile.

What is the SMILES notation for 4-(9,9-dimethylfluoren-2-yl)-7-methyl-6-(3,5,6-trideuterio-4-fluoro-1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile?

The canonical SMILES for 4-(9,9-dimethylfluoren-2-yl)-7-methyl-6-(3,5,6-trideuterio-4-fluoro-1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile is [2H]c1c(F)c([2H])c(-c2c(C)ccc3c2oc2c(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)c(C#N)ccc23)[n+](C)c1[2H].

What is the InChIKey of 4-(9,9-dimethylfluoren-2-yl)-7-methyl-6-(3,5,6-trideuterio-4-fluoro-1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile?

The InChIKey is CGTNWGLHEHISNS-WHOLUSDQSA-N. The full InChI is InChI=1S/C35H26FN2O/c1-20-9-12-26-27-14-11-22(19-37)32(34(27)39-33(26)31(20)30-18-23(36)15-16-38(30)4)21-10-13-25-24-7-5-6-8-28(24)35(2,3)29(25)17-21/h5-18H,1-4H3/q+1/i15D,16D,18D.

What are the key properties of 4-(9,9-dimethylfluoren-2-yl)-7-methyl-6-(3,5,6-trideuterio-4-fluoro-1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile?

4-(9,9-dimethylfluoren-2-yl)-7-methyl-6-(3,5,6-trideuterio-4-fluoro-1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile has a molecular weight of 512.62 g/mol, XLogP of 8.37, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(9,9-dimethylfluoren-2-yl)-7-methyl-6-(3,5,6-trideuterio-4-fluoro-1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile is sourced from PubChem (CID 169282688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).