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

C34H28FN2O+ — CID 169283107

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

6-[4-(1,1-dideuterio-2-methylpropyl)-5-fluoro-1-methylpyridin-1-ium-2-yl]-7-methyl-4-naphthalen-1-yldibenzofuran-3-carbonitrile (PubChem CID 169283107) has the molecular formula C34H28FN2O+ and a molecular weight of 501.62 g/mol. Its IUPAC name is 6-[4-(1,1-dideuterio-2-methylpropyl)-5-fluoro-1-methylpyridin-1-ium-2-yl]-7-methyl-4-naphthalen-1-yldibenzofuran-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[4-(1,1-dideuterio-2-methylpropyl)-5-fluoro-1-methylpyridin-1-ium-2-yl]-7-methyl-4-naphthalen-1-yldibenzofuran-3-carbonitrile
• PubChem CID: 169283107
• Molecular Formula: C34H28FN2O+
• Molecular Weight: 501.62 g/mol
• Exact Mass: 501.23
• IUPAC Name: 6-[4-(1,1-dideuterio-2-methylpropyl)-5-fluoro-1-methylpyridin-1-ium-2-yl]-7-methyl-4-naphthalen-1-yldibenzofuran-3-carbonitrile
• SMILES: [2H]C([2H])(c1cc(-c2c(C)ccc3c2oc2c(-c4cccc5ccccc45)c(C#N)ccc23)[n+](C)cc1F)C(C)C
• InChI: InChI=1S/C34H28FN2O/c1-20(2)16-24-17-30(37(4)19-29(24)35)31-21(3)12-14-27-28-15-13-23(18-36)32(34(28)38-33(27)31)26-11-7-9-22-8-5-6-10-25(22)26/h5-15,17,19-20H,16H2,1-4H3/q+1/i16D2
• InChIKey: XMKAHRHAWPSZNH-BPPAMHLBSA-N
• XLogP: 8.42
• TPSA: 40.81 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.62
LogP ≤ 5	8.42
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-[4-(1,1-dideuterio-2-methylpropyl)-5-fluoro-1-methylpyridin-1-ium-2-yl]-7-methyl-4-naphthalen-1-yldibenzofuran-3-carbonitrile?

The IUPAC name of 6-[4-(1,1-dideuterio-2-methylpropyl)-5-fluoro-1-methylpyridin-1-ium-2-yl]-7-methyl-4-naphthalen-1-yldibenzofuran-3-carbonitrile (CID 169283107) is 6-[4-(1,1-dideuterio-2-methylpropyl)-5-fluoro-1-methylpyridin-1-ium-2-yl]-7-methyl-4-naphthalen-1-yldibenzofuran-3-carbonitrile.

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

The canonical SMILES for 6-[4-(1,1-dideuterio-2-methylpropyl)-5-fluoro-1-methylpyridin-1-ium-2-yl]-7-methyl-4-naphthalen-1-yldibenzofuran-3-carbonitrile is [2H]C([2H])(c1cc(-c2c(C)ccc3c2oc2c(-c4cccc5ccccc45)c(C#N)ccc23)[n+](C)cc1F)C(C)C.

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

The InChIKey is XMKAHRHAWPSZNH-BPPAMHLBSA-N. The full InChI is InChI=1S/C34H28FN2O/c1-20(2)16-24-17-30(37(4)19-29(24)35)31-21(3)12-14-27-28-15-13-23(18-36)32(34(28)38-33(27)31)26-11-7-9-22-8-5-6-10-25(22)26/h5-15,17,19-20H,16H2,1-4H3/q+1/i16D2.

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

6-[4-(1,1-dideuterio-2-methylpropyl)-5-fluoro-1-methylpyridin-1-ium-2-yl]-7-methyl-4-naphthalen-1-yldibenzofuran-3-carbonitrile has a molecular weight of 501.62 g/mol, XLogP of 8.42, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-(1,1-dideuterio-2-methylpropyl)-5-fluoro-1-methylpyridin-1-ium-2-yl]-7-methyl-4-naphthalen-1-yldibenzofuran-3-carbonitrile is sourced from PubChem (CID 169283107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).