5-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-2-phenylbenzo[c][2,7]phenanthroline

C44H28N4 — CID 164810903

About 5-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-2-phenylbenzo[c][2,7]phenanthroline

5-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-2-phenylbenzo[c][2,7]phenanthroline (PubChem CID 164810903) has the molecular formula C44H28N4 and a molecular weight of 612.74 g/mol. Its IUPAC name is 5-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-2-phenylbenzo[c][2,7]phenanthroline.

Molecular Properties

• Compound Name: 5-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-2-phenylbenzo[c][2,7]phenanthroline
• PubChem CID: 164810903
• Molecular Formula: C44H28N4
• Molecular Weight: 612.74 g/mol
• Exact Mass: 612.23
• IUPAC Name: 5-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-2-phenylbenzo[c][2,7]phenanthroline
• SMILES: c1ccc(-c2cc(-c3ccccc3)nc(-c3ccc(-c4nc5ccccc5c5ccc6nc(-c7ccccc7)ccc6c45)cc3)n2)cc1
• InChI: InChI=1S/C44H28N4/c1-4-12-29(13-5-1)37-26-25-36-39(45-37)27-24-35-34-18-10-11-19-38(34)46-43(42(35)36)32-20-22-33(23-21-32)44-47-40(30-14-6-2-7-15-30)28-41(48-44)31-16-8-3-9-17-31/h1-28H
• InChIKey: OBVSHQBSHOTXQO-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 5-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-2-phenylbenzo[c][2,7]phenanthroline?

The IUPAC name of 5-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-2-phenylbenzo[c][2,7]phenanthroline (CID 164810903) is 5-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-2-phenylbenzo[c][2,7]phenanthroline.

What is the SMILES notation for 5-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-2-phenylbenzo[c][2,7]phenanthroline?

The canonical SMILES for 5-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-2-phenylbenzo[c][2,7]phenanthroline is c1ccc(-c2cc(-c3ccccc3)nc(-c3ccc(-c4nc5ccccc5c5ccc6nc(-c7ccccc7)ccc6c45)cc3)n2)cc1.

What is the InChIKey of 5-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-2-phenylbenzo[c][2,7]phenanthroline?

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

What are the key properties of 5-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-2-phenylbenzo[c][2,7]phenanthroline?

5-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-2-phenylbenzo[c][2,7]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 5-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-2-phenylbenzo[c][2,7]phenanthroline is sourced from PubChem (CID 164810903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).