3-[3-[3-(2,6-dimethyl-3-pyridinyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-2-phenylimidazo[1,2-a]pyridine

C47H34N6 — CID 164780984

About 3-[3-[3-(2,6-dimethyl-3-pyridinyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-2-phenylimidazo[1,2-a]pyridine

3-[3-[3-(2,6-dimethyl-3-pyridinyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-2-phenylimidazo[1,2-a]pyridine (PubChem CID 164780984) has the molecular formula C47H34N6 and a molecular weight of 682.83 g/mol. Its IUPAC name is 3-[3-[3-(2,6-dimethyl-3-pyridinyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-2-phenylimidazo[1,2-a]pyridine.

Molecular Properties

• Compound Name: 3-[3-[3-(2,6-dimethyl-3-pyridinyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-2-phenylimidazo[1,2-a]pyridine
• PubChem CID: 164780984
• Molecular Formula: C47H34N6
• Molecular Weight: 682.83 g/mol
• Exact Mass: 682.28
• IUPAC Name: 3-[3-[3-(2,6-dimethyl-3-pyridinyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-2-phenylimidazo[1,2-a]pyridine
• SMILES: Cc1ccc(-c2cc(-c3cccc(-c4c(-c5ccccc5)nc5ccccn45)c3)cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c2)c(C)n1
• InChI: InChI=1S/C47H34N6/c1-31-24-25-41(32(2)48-31)39-28-38(29-40(30-39)47-51-45(34-17-8-4-9-18-34)50-46(52-47)35-19-10-5-11-20-35)36-21-14-22-37(27-36)44-43(33-15-6-3-7-16-33)49-42-23-12-13-26-53(42)44/h3-30H,1-2H3
• InChIKey: YUPWWDFNJXYYGJ-UHFFFAOYSA-N
• XLogP: 11.20
• TPSA: 68.86 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.83
LogP ≤ 5	11.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-(2,6-dimethyl-3-pyridinyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-2-phenylimidazo[1,2-a]pyridine?

The IUPAC name of 3-[3-[3-(2,6-dimethyl-3-pyridinyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-2-phenylimidazo[1,2-a]pyridine (CID 164780984) is 3-[3-[3-(2,6-dimethyl-3-pyridinyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-2-phenylimidazo[1,2-a]pyridine.

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

The canonical SMILES for 3-[3-[3-(2,6-dimethyl-3-pyridinyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-2-phenylimidazo[1,2-a]pyridine is Cc1ccc(-c2cc(-c3cccc(-c4c(-c5ccccc5)nc5ccccn45)c3)cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c2)c(C)n1.

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

The InChIKey is YUPWWDFNJXYYGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H34N6/c1-31-24-25-41(32(2)48-31)39-28-38(29-40(30-39)47-51-45(34-17-8-4-9-18-34)50-46(52-47)35-19-10-5-11-20-35)36-21-14-22-37(27-36)44-43(33-15-6-3-7-16-33)49-42-23-12-13-26-53(42)44/h3-30H,1-2H3.

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

3-[3-[3-(2,6-dimethyl-3-pyridinyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-2-phenylimidazo[1,2-a]pyridine has a molecular weight of 682.83 g/mol, XLogP of 11.20, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[3-(2,6-dimethyl-3-pyridinyl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-2-phenylimidazo[1,2-a]pyridine is sourced from PubChem (CID 164780984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).