2-[7-(4,6-diphenylpyrimidin-2-yl)-3-methyldibenzofuran-4-yl]-1,3-dimethylbenzimidazol-3-ium

C38H29N4O+ — CID 176787901

About 2-[7-(4,6-diphenylpyrimidin-2-yl)-3-methyldibenzofuran-4-yl]-1,3-dimethylbenzimidazol-3-ium

2-[7-(4,6-diphenylpyrimidin-2-yl)-3-methyldibenzofuran-4-yl]-1,3-dimethylbenzimidazol-3-ium (PubChem CID 176787901) has the molecular formula C38H29N4O+ and a molecular weight of 557.68 g/mol. Its IUPAC name is 2-[7-(4,6-diphenylpyrimidin-2-yl)-3-methyldibenzofuran-4-yl]-1,3-dimethylbenzimidazol-3-ium.

Molecular Properties

• Compound Name: 2-[7-(4,6-diphenylpyrimidin-2-yl)-3-methyldibenzofuran-4-yl]-1,3-dimethylbenzimidazol-3-ium
• PubChem CID: 176787901
• Molecular Formula: C38H29N4O+
• Molecular Weight: 557.68 g/mol
• Exact Mass: 557.23
• IUPAC Name: 2-[7-(4,6-diphenylpyrimidin-2-yl)-3-methyldibenzofuran-4-yl]-1,3-dimethylbenzimidazol-3-ium
• SMILES: Cc1ccc2c(oc3cc(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)ccc32)c1-c1n(C)c2ccccc2[n+]1C
• InChI: InChI=1S/C38H29N4O/c1-24-18-20-29-28-21-19-27(22-34(28)43-36(29)35(24)38-41(2)32-16-10-11-17-33(32)42(38)3)37-39-30(25-12-6-4-7-13-25)23-31(40-37)26-14-8-5-9-15-26/h4-23H,1-3H3/q+1
• InChIKey: KNJDKSFFJULNNW-UHFFFAOYSA-N
• XLogP: 8.67
• TPSA: 47.73 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.68
LogP ≤ 5	8.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[7-(4,6-diphenylpyrimidin-2-yl)-3-methyldibenzofuran-4-yl]-1,3-dimethylbenzimidazol-3-ium?

The IUPAC name of 2-[7-(4,6-diphenylpyrimidin-2-yl)-3-methyldibenzofuran-4-yl]-1,3-dimethylbenzimidazol-3-ium (CID 176787901) is 2-[7-(4,6-diphenylpyrimidin-2-yl)-3-methyldibenzofuran-4-yl]-1,3-dimethylbenzimidazol-3-ium.

What is the SMILES notation for 2-[7-(4,6-diphenylpyrimidin-2-yl)-3-methyldibenzofuran-4-yl]-1,3-dimethylbenzimidazol-3-ium?

The canonical SMILES for 2-[7-(4,6-diphenylpyrimidin-2-yl)-3-methyldibenzofuran-4-yl]-1,3-dimethylbenzimidazol-3-ium is Cc1ccc2c(oc3cc(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)ccc32)c1-c1n(C)c2ccccc2[n+]1C.

What is the InChIKey of 2-[7-(4,6-diphenylpyrimidin-2-yl)-3-methyldibenzofuran-4-yl]-1,3-dimethylbenzimidazol-3-ium?

The InChIKey is KNJDKSFFJULNNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H29N4O/c1-24-18-20-29-28-21-19-27(22-34(28)43-36(29)35(24)38-41(2)32-16-10-11-17-33(32)42(38)3)37-39-30(25-12-6-4-7-13-25)23-31(40-37)26-14-8-5-9-15-26/h4-23H,1-3H3/q+1.

What are the key properties of 2-[7-(4,6-diphenylpyrimidin-2-yl)-3-methyldibenzofuran-4-yl]-1,3-dimethylbenzimidazol-3-ium?

2-[7-(4,6-diphenylpyrimidin-2-yl)-3-methyldibenzofuran-4-yl]-1,3-dimethylbenzimidazol-3-ium has a molecular weight of 557.68 g/mol, XLogP of 8.67, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-(4,6-diphenylpyrimidin-2-yl)-3-methyldibenzofuran-4-yl]-1,3-dimethylbenzimidazol-3-ium is sourced from PubChem (CID 176787901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).