4-[4-[3-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-5-methoxyphenyl]phenyl]-2,6-dipyridin-2-ylpyridine

C49H34N6O — CID 122221010

About 4-[4-[3-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-5-methoxyphenyl]phenyl]-2,6-dipyridin-2-ylpyridine

4-[4-[3-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-5-methoxyphenyl]phenyl]-2,6-dipyridin-2-ylpyridine (PubChem CID 122221010) has the molecular formula C49H34N6O and a molecular weight of 722.85 g/mol. Its IUPAC name is 4-[4-[3-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-5-methoxyphenyl]phenyl]-2,6-dipyridin-2-ylpyridine.

Molecular Properties

• Compound Name: 4-[4-[3-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-5-methoxyphenyl]phenyl]-2,6-dipyridin-2-ylpyridine
• PubChem CID: 122221010
• Molecular Formula: C49H34N6O
• Molecular Weight: 722.85 g/mol
• Exact Mass: 722.28
• IUPAC Name: 4-[4-[3-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-5-methoxyphenyl]phenyl]-2,6-dipyridin-2-ylpyridine
• SMILES: COc1cc(-c2ccc(-c3cc(-c4ccccn4)nc(-c4ccccn4)c3)cc2)cc(-c2ccc(-c3cc(-c4ccccn4)nc(-c4ccccn4)c3)cc2)c1
• InChI: InChI=1S/C49H34N6O/c1-56-41-27-37(33-14-18-35(19-15-33)39-29-46(42-10-2-6-22-50-42)54-47(30-39)43-11-3-7-23-51-43)26-38(28-41)34-16-20-36(21-17-34)40-31-48(44-12-4-8-24-52-44)55-49(32-40)45-13-5-9-25-53-45/h2-32H,1H3
• InChIKey: ZYJKKBOSUYNLOU-UHFFFAOYSA-N
• XLogP: 11.40
• TPSA: 86.57 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.85
LogP ≤ 5	11.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-5-methoxyphenyl]phenyl]-2,6-dipyridin-2-ylpyridine?

The IUPAC name of 4-[4-[3-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-5-methoxyphenyl]phenyl]-2,6-dipyridin-2-ylpyridine (CID 122221010) is 4-[4-[3-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-5-methoxyphenyl]phenyl]-2,6-dipyridin-2-ylpyridine.

What is the SMILES notation for 4-[4-[3-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-5-methoxyphenyl]phenyl]-2,6-dipyridin-2-ylpyridine?

The canonical SMILES for 4-[4-[3-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-5-methoxyphenyl]phenyl]-2,6-dipyridin-2-ylpyridine is COc1cc(-c2ccc(-c3cc(-c4ccccn4)nc(-c4ccccn4)c3)cc2)cc(-c2ccc(-c3cc(-c4ccccn4)nc(-c4ccccn4)c3)cc2)c1.

What is the InChIKey of 4-[4-[3-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-5-methoxyphenyl]phenyl]-2,6-dipyridin-2-ylpyridine?

The InChIKey is ZYJKKBOSUYNLOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H34N6O/c1-56-41-27-37(33-14-18-35(19-15-33)39-29-46(42-10-2-6-22-50-42)54-47(30-39)43-11-3-7-23-51-43)26-38(28-41)34-16-20-36(21-17-34)40-31-48(44-12-4-8-24-52-44)55-49(32-40)45-13-5-9-25-53-45/h2-32H,1H3.

What are the key properties of 4-[4-[3-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-5-methoxyphenyl]phenyl]-2,6-dipyridin-2-ylpyridine?

4-[4-[3-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-5-methoxyphenyl]phenyl]-2,6-dipyridin-2-ylpyridine has a molecular weight of 722.85 g/mol, XLogP of 11.40, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[3-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-5-methoxyphenyl]phenyl]-2,6-dipyridin-2-ylpyridine is sourced from PubChem (CID 122221010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).