4,6-di(dibenzofuran-4-yl)-2-(2-phenanthren-9-ylnaphthalen-1-yl)pyrimidine

C52H30N2O2 — CID 167349581

About 4,6-di(dibenzofuran-4-yl)-2-(2-phenanthren-9-ylnaphthalen-1-yl)pyrimidine

4,6-di(dibenzofuran-4-yl)-2-(2-phenanthren-9-ylnaphthalen-1-yl)pyrimidine (PubChem CID 167349581) has the molecular formula C52H30N2O2 and a molecular weight of 714.82 g/mol. Its IUPAC name is 4,6-di(dibenzofuran-4-yl)-2-(2-phenanthren-9-ylnaphthalen-1-yl)pyrimidine.

Molecular Properties

• Compound Name: 4,6-di(dibenzofuran-4-yl)-2-(2-phenanthren-9-ylnaphthalen-1-yl)pyrimidine
• PubChem CID: 167349581
• Molecular Formula: C52H30N2O2
• Molecular Weight: 714.82 g/mol
• Exact Mass: 714.23
• IUPAC Name: 4,6-di(dibenzofuran-4-yl)-2-(2-phenanthren-9-ylnaphthalen-1-yl)pyrimidine
• SMILES: c1ccc2c(-c3nc(-c4cccc5c4oc4ccccc45)cc(-c4cccc5c4oc4ccccc45)n3)c(-c3cc4ccccc4c4ccccc34)ccc2c1
• InChI: InChI=1S/C52H30N2O2/c1-4-16-34-31(13-1)27-28-39(44-29-32-14-2-3-15-33(32)35-17-5-6-18-36(35)44)49(34)52-53-45(42-23-11-21-40-37-19-7-9-25-47(37)55-50(40)42)30-46(54-52)43-24-12-22-41-38-20-8-10-26-48(38)56-51(41)43/h1-30H
• InChIKey: JPLPCIKPMZNDOH-UHFFFAOYSA-N
• XLogP: 14.40
• TPSA: 52.06 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.82
LogP ≤ 5	14.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4,6-di(dibenzofuran-4-yl)-2-(2-phenanthren-9-ylnaphthalen-1-yl)pyrimidine?

The IUPAC name of 4,6-di(dibenzofuran-4-yl)-2-(2-phenanthren-9-ylnaphthalen-1-yl)pyrimidine (CID 167349581) is 4,6-di(dibenzofuran-4-yl)-2-(2-phenanthren-9-ylnaphthalen-1-yl)pyrimidine.

What is the SMILES notation for 4,6-di(dibenzofuran-4-yl)-2-(2-phenanthren-9-ylnaphthalen-1-yl)pyrimidine?

The canonical SMILES for 4,6-di(dibenzofuran-4-yl)-2-(2-phenanthren-9-ylnaphthalen-1-yl)pyrimidine is c1ccc2c(-c3nc(-c4cccc5c4oc4ccccc45)cc(-c4cccc5c4oc4ccccc45)n3)c(-c3cc4ccccc4c4ccccc34)ccc2c1.

What is the InChIKey of 4,6-di(dibenzofuran-4-yl)-2-(2-phenanthren-9-ylnaphthalen-1-yl)pyrimidine?

The InChIKey is JPLPCIKPMZNDOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H30N2O2/c1-4-16-34-31(13-1)27-28-39(44-29-32-14-2-3-15-33(32)35-17-5-6-18-36(35)44)49(34)52-53-45(42-23-11-21-40-37-19-7-9-25-47(37)55-50(40)42)30-46(54-52)43-24-12-22-41-38-20-8-10-26-48(38)56-51(41)43/h1-30H.

What are the key properties of 4,6-di(dibenzofuran-4-yl)-2-(2-phenanthren-9-ylnaphthalen-1-yl)pyrimidine?

4,6-di(dibenzofuran-4-yl)-2-(2-phenanthren-9-ylnaphthalen-1-yl)pyrimidine has a molecular weight of 714.82 g/mol, XLogP of 14.40, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4,6-di(dibenzofuran-4-yl)-2-(2-phenanthren-9-ylnaphthalen-1-yl)pyrimidine is sourced from PubChem (CID 167349581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).