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

C44H28N4 — CID 134167414

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

2-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-9-naphthalen-2-yl-1,10-phenanthroline (PubChem CID 134167414) has the molecular formula C44H28N4 and a molecular weight of 612.74 g/mol. Its IUPAC name is 2-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-9-naphthalen-2-yl-1,10-phenanthroline.

Molecular Properties

• Compound Name: 2-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-9-naphthalen-2-yl-1,10-phenanthroline
• PubChem CID: 134167414
• Molecular Formula: C44H28N4
• Molecular Weight: 612.74 g/mol
• Exact Mass: 612.23
• IUPAC Name: 2-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-9-naphthalen-2-yl-1,10-phenanthroline
• SMILES: c1ccc(-c2cc(-c3ccccc3)nc(-c3cccc(-c4ccc5ccc6ccc(-c7ccc8ccccc8c7)nc6c5n4)c3)n2)cc1
• InChI: InChI=1S/C44H28N4/c1-3-11-30(12-4-1)40-28-41(31-13-5-2-6-14-31)48-44(47-40)37-17-9-16-35(27-37)38-24-22-32-19-20-33-23-25-39(46-43(33)42(32)45-38)36-21-18-29-10-7-8-15-34(29)26-36/h1-28H
• InChIKey: AYFCNHMXIVOTFG-UHFFFAOYSA-N
• XLogP: 11.06
• TPSA: 51.56 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.74
LogP ≤ 5	11.06
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 2-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-9-naphthalen-2-yl-1,10-phenanthroline?

The IUPAC name of 2-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-9-naphthalen-2-yl-1,10-phenanthroline (CID 134167414) is 2-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-9-naphthalen-2-yl-1,10-phenanthroline.

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

The canonical SMILES for 2-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-9-naphthalen-2-yl-1,10-phenanthroline is c1ccc(-c2cc(-c3ccccc3)nc(-c3cccc(-c4ccc5ccc6ccc(-c7ccc8ccccc8c7)nc6c5n4)c3)n2)cc1.

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

The InChIKey is AYFCNHMXIVOTFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H28N4/c1-3-11-30(12-4-1)40-28-41(31-13-5-2-6-14-31)48-44(47-40)37-17-9-16-35(27-37)38-24-22-32-19-20-33-23-25-39(46-43(33)42(32)45-38)36-21-18-29-10-7-8-15-34(29)26-36/h1-28H.

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

2-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-9-naphthalen-2-yl-1,10-phenanthroline has a molecular weight of 612.74 g/mol, XLogP of 11.06, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-9-naphthalen-2-yl-1,10-phenanthroline is sourced from PubChem (CID 134167414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).