4-(9,9-dimethylfluoren-2-yl)-6-[4-fluoro-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyldibenzofuran-2-carbonitrile

C36H28FN2O+ — CID 169282687

About 4-(9,9-dimethylfluoren-2-yl)-6-[4-fluoro-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyldibenzofuran-2-carbonitrile

4-(9,9-dimethylfluoren-2-yl)-6-[4-fluoro-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyldibenzofuran-2-carbonitrile (PubChem CID 169282687) has the molecular formula C36H28FN2O+ and a molecular weight of 526.65 g/mol. Its IUPAC name is 4-(9,9-dimethylfluoren-2-yl)-6-[4-fluoro-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyldibenzofuran-2-carbonitrile.

Molecular Properties

• Compound Name: 4-(9,9-dimethylfluoren-2-yl)-6-[4-fluoro-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyldibenzofuran-2-carbonitrile
• PubChem CID: 169282687
• Molecular Formula: C36H28FN2O+
• Molecular Weight: 526.65 g/mol
• Exact Mass: 526.24
• IUPAC Name: 4-(9,9-dimethylfluoren-2-yl)-6-[4-fluoro-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyldibenzofuran-2-carbonitrile
• SMILES: [2H]C([2H])([2H])c1c[n+](C)c(-c2c(C)ccc3c2oc2c(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)cc(C#N)cc23)cc1F
• InChI: InChI=1S/C36H28FN2O/c1-20-10-12-26-28-15-22(18-38)14-27(34(28)40-35(26)33(20)32-17-31(37)21(2)19-39(32)5)23-11-13-25-24-8-6-7-9-29(24)36(3,4)30(25)16-23/h6-17,19H,1-5H3/q+1/i2D3
• InChIKey: YHQNWLCOLWVMFL-BMSJAHLVSA-N
• XLogP: 8.68
• TPSA: 40.81 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.65
LogP ≤ 5	8.68
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)-6-[4-fluoro-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyldibenzofuran-2-carbonitrile?

The IUPAC name of 4-(9,9-dimethylfluoren-2-yl)-6-[4-fluoro-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyldibenzofuran-2-carbonitrile (CID 169282687) is 4-(9,9-dimethylfluoren-2-yl)-6-[4-fluoro-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyldibenzofuran-2-carbonitrile.

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

The canonical SMILES for 4-(9,9-dimethylfluoren-2-yl)-6-[4-fluoro-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyldibenzofuran-2-carbonitrile is [2H]C([2H])([2H])c1c[n+](C)c(-c2c(C)ccc3c2oc2c(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)cc(C#N)cc23)cc1F.

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

The InChIKey is YHQNWLCOLWVMFL-BMSJAHLVSA-N. The full InChI is InChI=1S/C36H28FN2O/c1-20-10-12-26-28-15-22(18-38)14-27(34(28)40-35(26)33(20)32-17-31(37)21(2)19-39(32)5)23-11-13-25-24-8-6-7-9-29(24)36(3,4)30(25)16-23/h6-17,19H,1-5H3/q+1/i2D3.

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

4-(9,9-dimethylfluoren-2-yl)-6-[4-fluoro-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyldibenzofuran-2-carbonitrile has a molecular weight of 526.65 g/mol, XLogP of 8.68, 3 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)-6-[4-fluoro-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyldibenzofuran-2-carbonitrile is sourced from PubChem (CID 169282687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).