3-[8-(2,6-diphenylpyrimidin-4-yl)-3-methyldibenzofuran-4-yl]-2-methylisoquinolin-2-ium

C39H28N3O+ — CID 176787602

About 3-[8-(2,6-diphenylpyrimidin-4-yl)-3-methyldibenzofuran-4-yl]-2-methylisoquinolin-2-ium

3-[8-(2,6-diphenylpyrimidin-4-yl)-3-methyldibenzofuran-4-yl]-2-methylisoquinolin-2-ium (PubChem CID 176787602) has the molecular formula C39H28N3O+ and a molecular weight of 554.67 g/mol. Its IUPAC name is 3-[8-(2,6-diphenylpyrimidin-4-yl)-3-methyldibenzofuran-4-yl]-2-methylisoquinolin-2-ium.

Molecular Properties

• Compound Name: 3-[8-(2,6-diphenylpyrimidin-4-yl)-3-methyldibenzofuran-4-yl]-2-methylisoquinolin-2-ium
• PubChem CID: 176787602
• Molecular Formula: C39H28N3O+
• Molecular Weight: 554.67 g/mol
• Exact Mass: 554.22
• IUPAC Name: 3-[8-(2,6-diphenylpyrimidin-4-yl)-3-methyldibenzofuran-4-yl]-2-methylisoquinolin-2-ium
• SMILES: Cc1ccc2c(oc3ccc(-c4cc(-c5ccccc5)nc(-c5ccccc5)n4)cc32)c1-c1cc2ccccc2c[n+]1C
• InChI: InChI=1S/C39H28N3O/c1-25-17-19-31-32-21-29(34-23-33(26-11-5-3-6-12-26)40-39(41-34)27-13-7-4-8-14-27)18-20-36(32)43-38(31)37(25)35-22-28-15-9-10-16-30(28)24-42(35)2/h3-24H,1-2H3/q+1
• InChIKey: ZCNAFPHKYAOTFR-UHFFFAOYSA-N
• XLogP: 9.33
• TPSA: 42.80 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.67
LogP ≤ 5	9.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[8-(2,6-diphenylpyrimidin-4-yl)-3-methyldibenzofuran-4-yl]-2-methylisoquinolin-2-ium?

The IUPAC name of 3-[8-(2,6-diphenylpyrimidin-4-yl)-3-methyldibenzofuran-4-yl]-2-methylisoquinolin-2-ium (CID 176787602) is 3-[8-(2,6-diphenylpyrimidin-4-yl)-3-methyldibenzofuran-4-yl]-2-methylisoquinolin-2-ium.

What is the SMILES notation for 3-[8-(2,6-diphenylpyrimidin-4-yl)-3-methyldibenzofuran-4-yl]-2-methylisoquinolin-2-ium?

The canonical SMILES for 3-[8-(2,6-diphenylpyrimidin-4-yl)-3-methyldibenzofuran-4-yl]-2-methylisoquinolin-2-ium is Cc1ccc2c(oc3ccc(-c4cc(-c5ccccc5)nc(-c5ccccc5)n4)cc32)c1-c1cc2ccccc2c[n+]1C.

What is the InChIKey of 3-[8-(2,6-diphenylpyrimidin-4-yl)-3-methyldibenzofuran-4-yl]-2-methylisoquinolin-2-ium?

The InChIKey is ZCNAFPHKYAOTFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H28N3O/c1-25-17-19-31-32-21-29(34-23-33(26-11-5-3-6-12-26)40-39(41-34)27-13-7-4-8-14-27)18-20-36(32)43-38(31)37(25)35-22-28-15-9-10-16-30(28)24-42(35)2/h3-24H,1-2H3/q+1.

What are the key properties of 3-[8-(2,6-diphenylpyrimidin-4-yl)-3-methyldibenzofuran-4-yl]-2-methylisoquinolin-2-ium?

3-[8-(2,6-diphenylpyrimidin-4-yl)-3-methyldibenzofuran-4-yl]-2-methylisoquinolin-2-ium has a molecular weight of 554.67 g/mol, XLogP of 9.33, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[8-(2,6-diphenylpyrimidin-4-yl)-3-methyldibenzofuran-4-yl]-2-methylisoquinolin-2-ium is sourced from PubChem (CID 176787602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).