5-[3-(2,6-dimethyl-3-pyridinyl)-5-[4-(3-phenylimidazo[1,2-a]pyridin-2-yl)phenyl]phenyl]-1,10-phenanthroline

C44H31N5 — CID 164781279

About 5-[3-(2,6-dimethyl-3-pyridinyl)-5-[4-(3-phenylimidazo[1,2-a]pyridin-2-yl)phenyl]phenyl]-1,10-phenanthroline

5-[3-(2,6-dimethyl-3-pyridinyl)-5-[4-(3-phenylimidazo[1,2-a]pyridin-2-yl)phenyl]phenyl]-1,10-phenanthroline (PubChem CID 164781279) has the molecular formula C44H31N5 and a molecular weight of 629.77 g/mol. Its IUPAC name is 5-[3-(2,6-dimethyl-3-pyridinyl)-5-[4-(3-phenylimidazo[1,2-a]pyridin-2-yl)phenyl]phenyl]-1,10-phenanthroline.

Molecular Properties

• Compound Name: 5-[3-(2,6-dimethyl-3-pyridinyl)-5-[4-(3-phenylimidazo[1,2-a]pyridin-2-yl)phenyl]phenyl]-1,10-phenanthroline
• PubChem CID: 164781279
• Molecular Formula: C44H31N5
• Molecular Weight: 629.77 g/mol
• Exact Mass: 629.26
• IUPAC Name: 5-[3-(2,6-dimethyl-3-pyridinyl)-5-[4-(3-phenylimidazo[1,2-a]pyridin-2-yl)phenyl]phenyl]-1,10-phenanthroline
• SMILES: Cc1ccc(-c2cc(-c3ccc(-c4nc5ccccn5c4-c4ccccc4)cc3)cc(-c3cc4cccnc4c4ncccc34)c2)c(C)n1
• InChI: InChI=1S/C44H31N5/c1-28-15-20-37(29(2)47-28)35-24-34(25-36(26-35)39-27-33-12-8-21-45-41(33)43-38(39)13-9-22-46-43)30-16-18-31(19-17-30)42-44(32-10-4-3-5-11-32)49-23-7-6-14-40(49)48-42/h3-27H,1-2H3
• InChIKey: VYRUFIGVVGVNNE-UHFFFAOYSA-N
• XLogP: 10.78
• TPSA: 55.97 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.77
LogP ≤ 5	10.78
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 5-[3-(2,6-dimethyl-3-pyridinyl)-5-[4-(3-phenylimidazo[1,2-a]pyridin-2-yl)phenyl]phenyl]-1,10-phenanthroline?

The IUPAC name of 5-[3-(2,6-dimethyl-3-pyridinyl)-5-[4-(3-phenylimidazo[1,2-a]pyridin-2-yl)phenyl]phenyl]-1,10-phenanthroline (CID 164781279) is 5-[3-(2,6-dimethyl-3-pyridinyl)-5-[4-(3-phenylimidazo[1,2-a]pyridin-2-yl)phenyl]phenyl]-1,10-phenanthroline.

What is the SMILES notation for 5-[3-(2,6-dimethyl-3-pyridinyl)-5-[4-(3-phenylimidazo[1,2-a]pyridin-2-yl)phenyl]phenyl]-1,10-phenanthroline?

The canonical SMILES for 5-[3-(2,6-dimethyl-3-pyridinyl)-5-[4-(3-phenylimidazo[1,2-a]pyridin-2-yl)phenyl]phenyl]-1,10-phenanthroline is Cc1ccc(-c2cc(-c3ccc(-c4nc5ccccn5c4-c4ccccc4)cc3)cc(-c3cc4cccnc4c4ncccc34)c2)c(C)n1.

What is the InChIKey of 5-[3-(2,6-dimethyl-3-pyridinyl)-5-[4-(3-phenylimidazo[1,2-a]pyridin-2-yl)phenyl]phenyl]-1,10-phenanthroline?

The InChIKey is VYRUFIGVVGVNNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H31N5/c1-28-15-20-37(29(2)47-28)35-24-34(25-36(26-35)39-27-33-12-8-21-45-41(33)43-38(39)13-9-22-46-43)30-16-18-31(19-17-30)42-44(32-10-4-3-5-11-32)49-23-7-6-14-40(49)48-42/h3-27H,1-2H3.

What are the key properties of 5-[3-(2,6-dimethyl-3-pyridinyl)-5-[4-(3-phenylimidazo[1,2-a]pyridin-2-yl)phenyl]phenyl]-1,10-phenanthroline?

5-[3-(2,6-dimethyl-3-pyridinyl)-5-[4-(3-phenylimidazo[1,2-a]pyridin-2-yl)phenyl]phenyl]-1,10-phenanthroline has a molecular weight of 629.77 g/mol, XLogP of 10.78, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-(2,6-dimethyl-3-pyridinyl)-5-[4-(3-phenylimidazo[1,2-a]pyridin-2-yl)phenyl]phenyl]-1,10-phenanthroline is sourced from PubChem (CID 164781279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).