2-[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-9-triphenylen-2-yl-1,10-phenanthroline

C51H31N5 — CID 134167397

About 2-[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-9-triphenylen-2-yl-1,10-phenanthroline

2-[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-9-triphenylen-2-yl-1,10-phenanthroline (PubChem CID 134167397) has the molecular formula C51H31N5 and a molecular weight of 713.84 g/mol. Its IUPAC name is 2-[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-9-triphenylen-2-yl-1,10-phenanthroline.

Molecular Properties

• Compound Name: 2-[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-9-triphenylen-2-yl-1,10-phenanthroline
• PubChem CID: 134167397
• Molecular Formula: C51H31N5
• Molecular Weight: 713.84 g/mol
• Exact Mass: 713.26
• IUPAC Name: 2-[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-9-triphenylen-2-yl-1,10-phenanthroline
• SMILES: c1ccc(-c2cc(-c3cccc(-c4ccc5ccc6ccc(-c7ccc8c9ccccc9c9ccccc9c8c7)nc6c5n4)c3)cc(-c3ccccn3)n2)nc1
• InChI: InChI=1S/C51H31N5/c1-2-14-40-38(12-1)39-13-3-4-15-41(39)43-29-36(20-23-42(40)43)45-25-22-33-19-18-32-21-24-44(55-50(32)51(33)56-45)35-11-9-10-34(28-35)37-30-48(46-16-5-7-26-52-46)54-49(31-37)47-17-6-8-27-53-47/h1-31H
• InChIKey: KQFQSYQCFCLAPA-UHFFFAOYSA-N
• XLogP: 12.76
• TPSA: 64.45 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.84
LogP ≤ 5	12.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-9-triphenylen-2-yl-1,10-phenanthroline?

The IUPAC name of 2-[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-9-triphenylen-2-yl-1,10-phenanthroline (CID 134167397) is 2-[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-9-triphenylen-2-yl-1,10-phenanthroline.

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

The canonical SMILES for 2-[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-9-triphenylen-2-yl-1,10-phenanthroline is c1ccc(-c2cc(-c3cccc(-c4ccc5ccc6ccc(-c7ccc8c9ccccc9c9ccccc9c8c7)nc6c5n4)c3)cc(-c3ccccn3)n2)nc1.

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

The InChIKey is KQFQSYQCFCLAPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H31N5/c1-2-14-40-38(12-1)39-13-3-4-15-41(39)43-29-36(20-23-42(40)43)45-25-22-33-19-18-32-21-24-44(55-50(32)51(33)56-45)35-11-9-10-34(28-35)37-30-48(46-16-5-7-26-52-46)54-49(31-37)47-17-6-8-27-53-47/h1-31H.

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

2-[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-9-triphenylen-2-yl-1,10-phenanthroline has a molecular weight of 713.84 g/mol, XLogP of 12.76, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-9-triphenylen-2-yl-1,10-phenanthroline is sourced from PubChem (CID 134167397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).