4-(4-dibenzofuran-2-ylphenyl)-6-(4-naphthalen-2-ylphenyl)-2-(3-pyridin-3-ylphenyl)pyrimidine

C49H31N3O — CID 130262931

About 4-(4-dibenzofuran-2-ylphenyl)-6-(4-naphthalen-2-ylphenyl)-2-(3-pyridin-3-ylphenyl)pyrimidine

4-(4-dibenzofuran-2-ylphenyl)-6-(4-naphthalen-2-ylphenyl)-2-(3-pyridin-3-ylphenyl)pyrimidine (PubChem CID 130262931) has the molecular formula C49H31N3O and a molecular weight of 677.81 g/mol. Its IUPAC name is 4-(4-dibenzofuran-2-ylphenyl)-6-(4-naphthalen-2-ylphenyl)-2-(3-pyridin-3-ylphenyl)pyrimidine.

Molecular Properties

• Compound Name: 4-(4-dibenzofuran-2-ylphenyl)-6-(4-naphthalen-2-ylphenyl)-2-(3-pyridin-3-ylphenyl)pyrimidine
• PubChem CID: 130262931
• Molecular Formula: C49H31N3O
• Molecular Weight: 677.81 g/mol
• Exact Mass: 677.25
• IUPAC Name: 4-(4-dibenzofuran-2-ylphenyl)-6-(4-naphthalen-2-ylphenyl)-2-(3-pyridin-3-ylphenyl)pyrimidine
• SMILES: c1cncc(-c2cccc(-c3nc(-c4ccc(-c5ccc6ccccc6c5)cc4)cc(-c4ccc(-c5ccc6oc7ccccc7c6c5)cc4)n3)c2)c1
• InChI: InChI=1S/C49H31N3O/c1-2-8-37-27-39(23-18-32(37)7-1)33-14-19-35(20-15-33)45-30-46(52-49(51-45)41-10-5-9-38(28-41)42-11-6-26-50-31-42)36-21-16-34(17-22-36)40-24-25-48-44(29-40)43-12-3-4-13-47(43)53-48/h1-31H
• InChIKey: XGZQSGHTJBJCOT-UHFFFAOYSA-N
• XLogP: 12.93
• TPSA: 51.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.81
LogP ≤ 5	12.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-(4-dibenzofuran-2-ylphenyl)-6-(4-naphthalen-2-ylphenyl)-2-(3-pyridin-3-ylphenyl)pyrimidine?

The IUPAC name of 4-(4-dibenzofuran-2-ylphenyl)-6-(4-naphthalen-2-ylphenyl)-2-(3-pyridin-3-ylphenyl)pyrimidine (CID 130262931) is 4-(4-dibenzofuran-2-ylphenyl)-6-(4-naphthalen-2-ylphenyl)-2-(3-pyridin-3-ylphenyl)pyrimidine.

What is the SMILES notation for 4-(4-dibenzofuran-2-ylphenyl)-6-(4-naphthalen-2-ylphenyl)-2-(3-pyridin-3-ylphenyl)pyrimidine?

The canonical SMILES for 4-(4-dibenzofuran-2-ylphenyl)-6-(4-naphthalen-2-ylphenyl)-2-(3-pyridin-3-ylphenyl)pyrimidine is c1cncc(-c2cccc(-c3nc(-c4ccc(-c5ccc6ccccc6c5)cc4)cc(-c4ccc(-c5ccc6oc7ccccc7c6c5)cc4)n3)c2)c1.

What is the InChIKey of 4-(4-dibenzofuran-2-ylphenyl)-6-(4-naphthalen-2-ylphenyl)-2-(3-pyridin-3-ylphenyl)pyrimidine?

The InChIKey is XGZQSGHTJBJCOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H31N3O/c1-2-8-37-27-39(23-18-32(37)7-1)33-14-19-35(20-15-33)45-30-46(52-49(51-45)41-10-5-9-38(28-41)42-11-6-26-50-31-42)36-21-16-34(17-22-36)40-24-25-48-44(29-40)43-12-3-4-13-47(43)53-48/h1-31H.

What are the key properties of 4-(4-dibenzofuran-2-ylphenyl)-6-(4-naphthalen-2-ylphenyl)-2-(3-pyridin-3-ylphenyl)pyrimidine?

4-(4-dibenzofuran-2-ylphenyl)-6-(4-naphthalen-2-ylphenyl)-2-(3-pyridin-3-ylphenyl)pyrimidine has a molecular weight of 677.81 g/mol, XLogP of 12.93, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-dibenzofuran-2-ylphenyl)-6-(4-naphthalen-2-ylphenyl)-2-(3-pyridin-3-ylphenyl)pyrimidine is sourced from PubChem (CID 130262931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).