2-[3-(4,6-dipyridin-3-ylpyrimidin-2-yl)phenyl]-9-(4-naphthalen-2-ylphenyl)-1,10-phenanthroline

C48H30N6 — CID 134167649

About 2-[3-(4,6-dipyridin-3-ylpyrimidin-2-yl)phenyl]-9-(4-naphthalen-2-ylphenyl)-1,10-phenanthroline

2-[3-(4,6-dipyridin-3-ylpyrimidin-2-yl)phenyl]-9-(4-naphthalen-2-ylphenyl)-1,10-phenanthroline (PubChem CID 134167649) has the molecular formula C48H30N6 and a molecular weight of 690.81 g/mol. Its IUPAC name is 2-[3-(4,6-dipyridin-3-ylpyrimidin-2-yl)phenyl]-9-(4-naphthalen-2-ylphenyl)-1,10-phenanthroline.

Molecular Properties

• Compound Name: 2-[3-(4,6-dipyridin-3-ylpyrimidin-2-yl)phenyl]-9-(4-naphthalen-2-ylphenyl)-1,10-phenanthroline
• PubChem CID: 134167649
• Molecular Formula: C48H30N6
• Molecular Weight: 690.81 g/mol
• Exact Mass: 690.25
• IUPAC Name: 2-[3-(4,6-dipyridin-3-ylpyrimidin-2-yl)phenyl]-9-(4-naphthalen-2-ylphenyl)-1,10-phenanthroline
• SMILES: c1cncc(-c2cc(-c3cccnc3)nc(-c3cccc(-c4ccc5ccc6ccc(-c7ccc(-c8ccc9ccccc9c8)cc7)nc6c5n4)c3)n2)c1
• InChI: InChI=1S/C48H30N6/c1-2-7-36-26-37(19-14-31(36)6-1)32-12-15-33(16-13-32)42-22-20-34-17-18-35-21-23-43(52-47(35)46(34)51-42)38-8-3-9-39(27-38)48-53-44(40-10-4-24-49-29-40)28-45(54-48)41-11-5-25-50-30-41/h1-30H
• InChIKey: WPVJYVLKLSIXEJ-UHFFFAOYSA-N
• XLogP: 11.52
• TPSA: 77.34 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.81
LogP ≤ 5	11.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4,6-dipyridin-3-ylpyrimidin-2-yl)phenyl]-9-(4-naphthalen-2-ylphenyl)-1,10-phenanthroline?

The IUPAC name of 2-[3-(4,6-dipyridin-3-ylpyrimidin-2-yl)phenyl]-9-(4-naphthalen-2-ylphenyl)-1,10-phenanthroline (CID 134167649) is 2-[3-(4,6-dipyridin-3-ylpyrimidin-2-yl)phenyl]-9-(4-naphthalen-2-ylphenyl)-1,10-phenanthroline.

What is the SMILES notation for 2-[3-(4,6-dipyridin-3-ylpyrimidin-2-yl)phenyl]-9-(4-naphthalen-2-ylphenyl)-1,10-phenanthroline?

The canonical SMILES for 2-[3-(4,6-dipyridin-3-ylpyrimidin-2-yl)phenyl]-9-(4-naphthalen-2-ylphenyl)-1,10-phenanthroline is c1cncc(-c2cc(-c3cccnc3)nc(-c3cccc(-c4ccc5ccc6ccc(-c7ccc(-c8ccc9ccccc9c8)cc7)nc6c5n4)c3)n2)c1.

What is the InChIKey of 2-[3-(4,6-dipyridin-3-ylpyrimidin-2-yl)phenyl]-9-(4-naphthalen-2-ylphenyl)-1,10-phenanthroline?

The InChIKey is WPVJYVLKLSIXEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H30N6/c1-2-7-36-26-37(19-14-31(36)6-1)32-12-15-33(16-13-32)42-22-20-34-17-18-35-21-23-43(52-47(35)46(34)51-42)38-8-3-9-39(27-38)48-53-44(40-10-4-24-49-29-40)28-45(54-48)41-11-5-25-50-30-41/h1-30H.

What are the key properties of 2-[3-(4,6-dipyridin-3-ylpyrimidin-2-yl)phenyl]-9-(4-naphthalen-2-ylphenyl)-1,10-phenanthroline?

2-[3-(4,6-dipyridin-3-ylpyrimidin-2-yl)phenyl]-9-(4-naphthalen-2-ylphenyl)-1,10-phenanthroline has a molecular weight of 690.81 g/mol, XLogP of 11.52, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(4,6-dipyridin-3-ylpyrimidin-2-yl)phenyl]-9-(4-naphthalen-2-ylphenyl)-1,10-phenanthroline is sourced from PubChem (CID 134167649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).