2-[3-(8-bromodibenzofuran-4-yl)phenyl]-1-methyl-4,6-diphenylpyrimidin-1-ium

C35H24BrN2O+ — CID 123948067

About 2-[3-(8-bromodibenzofuran-4-yl)phenyl]-1-methyl-4,6-diphenylpyrimidin-1-ium

2-[3-(8-bromodibenzofuran-4-yl)phenyl]-1-methyl-4,6-diphenylpyrimidin-1-ium (PubChem CID 123948067) has the molecular formula C35H24BrN2O+ and a molecular weight of 568.49 g/mol. Its IUPAC name is 2-[3-(8-bromodibenzofuran-4-yl)phenyl]-1-methyl-4,6-diphenylpyrimidin-1-ium.

Molecular Properties

• Compound Name: 2-[3-(8-bromodibenzofuran-4-yl)phenyl]-1-methyl-4,6-diphenylpyrimidin-1-ium
• PubChem CID: 123948067
• Molecular Formula: C35H24BrN2O+
• Molecular Weight: 568.49 g/mol
• Exact Mass: 567.11
• IUPAC Name: 2-[3-(8-bromodibenzofuran-4-yl)phenyl]-1-methyl-4,6-diphenylpyrimidin-1-ium
• SMILES: C[n+]1c(-c2ccccc2)cc(-c2ccccc2)nc1-c1cccc(-c2cccc3c2oc2ccc(Br)cc23)c1
• InChI: InChI=1S/C35H24BrN2O/c1-38-32(24-12-6-3-7-13-24)22-31(23-10-4-2-5-11-23)37-35(38)26-15-8-14-25(20-26)28-16-9-17-29-30-21-27(36)18-19-33(30)39-34(28)29/h2-22H,1H3/q+1
• InChIKey: VFLAFGDECOTNLY-UHFFFAOYSA-N
• XLogP: 9.24
• TPSA: 29.91 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.49
LogP ≤ 5	9.24
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 2-[3-(8-bromodibenzofuran-4-yl)phenyl]-1-methyl-4,6-diphenylpyrimidin-1-ium?

The IUPAC name of 2-[3-(8-bromodibenzofuran-4-yl)phenyl]-1-methyl-4,6-diphenylpyrimidin-1-ium (CID 123948067) is 2-[3-(8-bromodibenzofuran-4-yl)phenyl]-1-methyl-4,6-diphenylpyrimidin-1-ium.

What is the SMILES notation for 2-[3-(8-bromodibenzofuran-4-yl)phenyl]-1-methyl-4,6-diphenylpyrimidin-1-ium?

The canonical SMILES for 2-[3-(8-bromodibenzofuran-4-yl)phenyl]-1-methyl-4,6-diphenylpyrimidin-1-ium is C[n+]1c(-c2ccccc2)cc(-c2ccccc2)nc1-c1cccc(-c2cccc3c2oc2ccc(Br)cc23)c1.

What is the InChIKey of 2-[3-(8-bromodibenzofuran-4-yl)phenyl]-1-methyl-4,6-diphenylpyrimidin-1-ium?

The InChIKey is VFLAFGDECOTNLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H24BrN2O/c1-38-32(24-12-6-3-7-13-24)22-31(23-10-4-2-5-11-23)37-35(38)26-15-8-14-25(20-26)28-16-9-17-29-30-21-27(36)18-19-33(30)39-34(28)29/h2-22H,1H3/q+1.

What are the key properties of 2-[3-(8-bromodibenzofuran-4-yl)phenyl]-1-methyl-4,6-diphenylpyrimidin-1-ium?

2-[3-(8-bromodibenzofuran-4-yl)phenyl]-1-methyl-4,6-diphenylpyrimidin-1-ium has a molecular weight of 568.49 g/mol, XLogP of 9.24, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(8-bromodibenzofuran-4-yl)phenyl]-1-methyl-4,6-diphenylpyrimidin-1-ium is sourced from PubChem (CID 123948067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).