4-dibenzofuran-4-yl-6-(2-naphthalen-1-ylphenyl)-2-triphenylen-2-ylpyrimidine

C50H30N2O — CID 167349645

About 4-dibenzofuran-4-yl-6-(2-naphthalen-1-ylphenyl)-2-triphenylen-2-ylpyrimidine

4-dibenzofuran-4-yl-6-(2-naphthalen-1-ylphenyl)-2-triphenylen-2-ylpyrimidine (PubChem CID 167349645) has the molecular formula C50H30N2O and a molecular weight of 674.80 g/mol. Its IUPAC name is 4-dibenzofuran-4-yl-6-(2-naphthalen-1-ylphenyl)-2-triphenylen-2-ylpyrimidine.

Molecular Properties

• Compound Name: 4-dibenzofuran-4-yl-6-(2-naphthalen-1-ylphenyl)-2-triphenylen-2-ylpyrimidine
• PubChem CID: 167349645
• Molecular Formula: C50H30N2O
• Molecular Weight: 674.80 g/mol
• Exact Mass: 674.24
• IUPAC Name: 4-dibenzofuran-4-yl-6-(2-naphthalen-1-ylphenyl)-2-triphenylen-2-ylpyrimidine
• SMILES: c1ccc(-c2cccc3ccccc23)c(-c2cc(-c3cccc4c3oc3ccccc34)nc(-c3ccc4c5ccccc5c5ccccc5c4c3)n2)c1
• InChI: InChI=1S/C50H30N2O/c1-2-15-33-31(13-1)14-11-23-34(33)38-19-7-8-21-41(38)46-30-47(44-25-12-24-43-42-22-9-10-26-48(42)53-49(43)44)52-50(51-46)32-27-28-40-37-18-4-3-16-35(37)36-17-5-6-20-39(36)45(40)29-32/h1-30H
• InChIKey: FUFNLWHHJQQNBN-UHFFFAOYSA-N
• XLogP: 13.66
• TPSA: 38.92 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.80
LogP ≤ 5	13.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-dibenzofuran-4-yl-6-(2-naphthalen-1-ylphenyl)-2-triphenylen-2-ylpyrimidine?

The IUPAC name of 4-dibenzofuran-4-yl-6-(2-naphthalen-1-ylphenyl)-2-triphenylen-2-ylpyrimidine (CID 167349645) is 4-dibenzofuran-4-yl-6-(2-naphthalen-1-ylphenyl)-2-triphenylen-2-ylpyrimidine.

What is the SMILES notation for 4-dibenzofuran-4-yl-6-(2-naphthalen-1-ylphenyl)-2-triphenylen-2-ylpyrimidine?

The canonical SMILES for 4-dibenzofuran-4-yl-6-(2-naphthalen-1-ylphenyl)-2-triphenylen-2-ylpyrimidine is c1ccc(-c2cccc3ccccc23)c(-c2cc(-c3cccc4c3oc3ccccc34)nc(-c3ccc4c5ccccc5c5ccccc5c4c3)n2)c1.

What is the InChIKey of 4-dibenzofuran-4-yl-6-(2-naphthalen-1-ylphenyl)-2-triphenylen-2-ylpyrimidine?

The InChIKey is FUFNLWHHJQQNBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H30N2O/c1-2-15-33-31(13-1)14-11-23-34(33)38-19-7-8-21-41(38)46-30-47(44-25-12-24-43-42-22-9-10-26-48(42)53-49(43)44)52-50(51-46)32-27-28-40-37-18-4-3-16-35(37)36-17-5-6-20-39(36)45(40)29-32/h1-30H.

What are the key properties of 4-dibenzofuran-4-yl-6-(2-naphthalen-1-ylphenyl)-2-triphenylen-2-ylpyrimidine?

4-dibenzofuran-4-yl-6-(2-naphthalen-1-ylphenyl)-2-triphenylen-2-ylpyrimidine has a molecular weight of 674.80 g/mol, XLogP of 13.66, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-dibenzofuran-4-yl-6-(2-naphthalen-1-ylphenyl)-2-triphenylen-2-ylpyrimidine is sourced from PubChem (CID 167349645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).