2-[7-fluoro-3-methyl-6-[4-(2-phenylpropan-2-yl)phenyl]dibenzofuran-4-yl]-1-methyl-5-(trideuteriomethyl)pyridin-1-ium

C35H31FNO+ — CID 166038074

About 2-[7-fluoro-3-methyl-6-[4-(2-phenylpropan-2-yl)phenyl]dibenzofuran-4-yl]-1-methyl-5-(trideuteriomethyl)pyridin-1-ium

2-[7-fluoro-3-methyl-6-[4-(2-phenylpropan-2-yl)phenyl]dibenzofuran-4-yl]-1-methyl-5-(trideuteriomethyl)pyridin-1-ium (PubChem CID 166038074) has the molecular formula C35H31FNO+ and a molecular weight of 503.66 g/mol. Its IUPAC name is 2-[7-fluoro-3-methyl-6-[4-(2-phenylpropan-2-yl)phenyl]dibenzofuran-4-yl]-1-methyl-5-(trideuteriomethyl)pyridin-1-ium.

Molecular Properties

• Compound Name: 2-[7-fluoro-3-methyl-6-[4-(2-phenylpropan-2-yl)phenyl]dibenzofuran-4-yl]-1-methyl-5-(trideuteriomethyl)pyridin-1-ium
• PubChem CID: 166038074
• Molecular Formula: C35H31FNO+
• Molecular Weight: 503.66 g/mol
• Exact Mass: 503.26
• IUPAC Name: 2-[7-fluoro-3-methyl-6-[4-(2-phenylpropan-2-yl)phenyl]dibenzofuran-4-yl]-1-methyl-5-(trideuteriomethyl)pyridin-1-ium
• SMILES: [2H]C([2H])([2H])c1ccc(-c2c(C)ccc3c2oc2c(-c4ccc(C(C)(C)c5ccccc5)cc4)c(F)ccc23)[n+](C)c1
• InChI: InChI=1S/C35H31FNO/c1-22-11-20-30(37(5)21-22)31-23(2)12-17-27-28-18-19-29(36)32(34(28)38-33(27)31)24-13-15-26(16-14-24)35(3,4)25-9-7-6-8-10-25/h6-21H,1-5H3/q+1/i1D3
• InChIKey: PXMXAYZUQDKMAR-FIBGUPNXSA-N
• XLogP: 8.83
• TPSA: 17.02 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.66
LogP ≤ 5	8.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[7-fluoro-3-methyl-6-[4-(2-phenylpropan-2-yl)phenyl]dibenzofuran-4-yl]-1-methyl-5-(trideuteriomethyl)pyridin-1-ium?

The IUPAC name of 2-[7-fluoro-3-methyl-6-[4-(2-phenylpropan-2-yl)phenyl]dibenzofuran-4-yl]-1-methyl-5-(trideuteriomethyl)pyridin-1-ium (CID 166038074) is 2-[7-fluoro-3-methyl-6-[4-(2-phenylpropan-2-yl)phenyl]dibenzofuran-4-yl]-1-methyl-5-(trideuteriomethyl)pyridin-1-ium.

What is the SMILES notation for 2-[7-fluoro-3-methyl-6-[4-(2-phenylpropan-2-yl)phenyl]dibenzofuran-4-yl]-1-methyl-5-(trideuteriomethyl)pyridin-1-ium?

The canonical SMILES for 2-[7-fluoro-3-methyl-6-[4-(2-phenylpropan-2-yl)phenyl]dibenzofuran-4-yl]-1-methyl-5-(trideuteriomethyl)pyridin-1-ium is [2H]C([2H])([2H])c1ccc(-c2c(C)ccc3c2oc2c(-c4ccc(C(C)(C)c5ccccc5)cc4)c(F)ccc23)[n+](C)c1.

What is the InChIKey of 2-[7-fluoro-3-methyl-6-[4-(2-phenylpropan-2-yl)phenyl]dibenzofuran-4-yl]-1-methyl-5-(trideuteriomethyl)pyridin-1-ium?

The InChIKey is PXMXAYZUQDKMAR-FIBGUPNXSA-N. The full InChI is InChI=1S/C35H31FNO/c1-22-11-20-30(37(5)21-22)31-23(2)12-17-27-28-18-19-29(36)32(34(28)38-33(27)31)24-13-15-26(16-14-24)35(3,4)25-9-7-6-8-10-25/h6-21H,1-5H3/q+1/i1D3.

What are the key properties of 2-[7-fluoro-3-methyl-6-[4-(2-phenylpropan-2-yl)phenyl]dibenzofuran-4-yl]-1-methyl-5-(trideuteriomethyl)pyridin-1-ium?

2-[7-fluoro-3-methyl-6-[4-(2-phenylpropan-2-yl)phenyl]dibenzofuran-4-yl]-1-methyl-5-(trideuteriomethyl)pyridin-1-ium has a molecular weight of 503.66 g/mol, XLogP of 8.83, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-fluoro-3-methyl-6-[4-(2-phenylpropan-2-yl)phenyl]dibenzofuran-4-yl]-1-methyl-5-(trideuteriomethyl)pyridin-1-ium is sourced from PubChem (CID 166038074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).