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

C41H28N4 — CID 168818387

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

2-[2-(4,6-diphenylpyrimidin-2-yl)phenyl]-9-methyl-4-phenyl-1,10-phenanthroline (PubChem CID 168818387) has the molecular formula C41H28N4 and a molecular weight of 576.70 g/mol. Its IUPAC name is 2-[2-(4,6-diphenylpyrimidin-2-yl)phenyl]-9-methyl-4-phenyl-1,10-phenanthroline.

Molecular Properties

• Compound Name: 2-[2-(4,6-diphenylpyrimidin-2-yl)phenyl]-9-methyl-4-phenyl-1,10-phenanthroline
• PubChem CID: 168818387
• Molecular Formula: C41H28N4
• Molecular Weight: 576.70 g/mol
• Exact Mass: 576.23
• IUPAC Name: 2-[2-(4,6-diphenylpyrimidin-2-yl)phenyl]-9-methyl-4-phenyl-1,10-phenanthroline
• SMILES: Cc1ccc2ccc3c(-c4ccccc4)cc(-c4ccccc4-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)nc3c2n1
• InChI: InChI=1S/C41H28N4/c1-27-21-22-31-23-24-33-35(28-13-5-2-6-14-28)25-38(43-40(33)39(31)42-27)32-19-11-12-20-34(32)41-44-36(29-15-7-3-8-16-29)26-37(45-41)30-17-9-4-10-18-30/h2-26H,1H3
• InChIKey: CKGBJERHCKAXLU-UHFFFAOYSA-N
• XLogP: 10.22
• TPSA: 51.56 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.70
LogP ≤ 5	10.22
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-[2-(4,6-diphenylpyrimidin-2-yl)phenyl]-9-methyl-4-phenyl-1,10-phenanthroline?

The IUPAC name of 2-[2-(4,6-diphenylpyrimidin-2-yl)phenyl]-9-methyl-4-phenyl-1,10-phenanthroline (CID 168818387) is 2-[2-(4,6-diphenylpyrimidin-2-yl)phenyl]-9-methyl-4-phenyl-1,10-phenanthroline.

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

The canonical SMILES for 2-[2-(4,6-diphenylpyrimidin-2-yl)phenyl]-9-methyl-4-phenyl-1,10-phenanthroline is Cc1ccc2ccc3c(-c4ccccc4)cc(-c4ccccc4-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)nc3c2n1.

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

The InChIKey is CKGBJERHCKAXLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H28N4/c1-27-21-22-31-23-24-33-35(28-13-5-2-6-14-28)25-38(43-40(33)39(31)42-27)32-19-11-12-20-34(32)41-44-36(29-15-7-3-8-16-29)26-37(45-41)30-17-9-4-10-18-30/h2-26H,1H3.

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

2-[2-(4,6-diphenylpyrimidin-2-yl)phenyl]-9-methyl-4-phenyl-1,10-phenanthroline has a molecular weight of 576.70 g/mol, XLogP of 10.22, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(4,6-diphenylpyrimidin-2-yl)phenyl]-9-methyl-4-phenyl-1,10-phenanthroline is sourced from PubChem (CID 168818387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).