4-[3,5-bis(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-2,6-bis(1-methanidylpyridin-1-ium-2-yl)pyridine

C53H37N9 — CID 140589217

About 4-[3,5-bis(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-2,6-bis(1-methanidylpyridin-1-ium-2-yl)pyridine

4-[3,5-bis(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-2,6-bis(1-methanidylpyridin-1-ium-2-yl)pyridine (PubChem CID 140589217) has the molecular formula C53H37N9 and a molecular weight of 799.94 g/mol. Its IUPAC name is 4-[3,5-bis(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-2,6-bis(1-methanidylpyridin-1-ium-2-yl)pyridine.

Molecular Properties

• Compound Name: 4-[3,5-bis(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-2,6-bis(1-methanidylpyridin-1-ium-2-yl)pyridine
• PubChem CID: 140589217
• Molecular Formula: C53H37N9
• Molecular Weight: 799.94 g/mol
• Exact Mass: 799.32
• IUPAC Name: 4-[3,5-bis(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-2,6-bis(1-methanidylpyridin-1-ium-2-yl)pyridine
• SMILES: [CH2-][n+]1ccccc1-c1cc(-c2cc(-c3cc(-c4ccccn4)nc(-c4ccccn4)c3)cc(-c3cc(-c4ccccn4)nc(-c4ccccn4)c3)c2)cc(-c2cccc[n+]2[CH2-])n1
• InChI: InChI=1S/C53H37N9/c1-61-25-13-7-19-52(61)50-34-41(35-51(60-50)53-20-8-14-26-62(53)2)38-28-36(39-30-46(42-15-3-9-21-54-42)58-47(31-39)43-16-4-10-22-55-43)27-37(29-38)40-32-48(44-17-5-11-23-56-44)59-49(33-40)45-18-6-12-24-57-45/h3-35H,1-2H2
• InChIKey: BPDKONJOIPXDRC-UHFFFAOYSA-N
• XLogP: 10.31
• TPSA: 97.99 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	799.94
LogP ≤ 5	10.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3,5-bis(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-2,6-bis(1-methanidylpyridin-1-ium-2-yl)pyridine?

The IUPAC name of 4-[3,5-bis(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-2,6-bis(1-methanidylpyridin-1-ium-2-yl)pyridine (CID 140589217) is 4-[3,5-bis(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-2,6-bis(1-methanidylpyridin-1-ium-2-yl)pyridine.

What is the SMILES notation for 4-[3,5-bis(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-2,6-bis(1-methanidylpyridin-1-ium-2-yl)pyridine?

The canonical SMILES for 4-[3,5-bis(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-2,6-bis(1-methanidylpyridin-1-ium-2-yl)pyridine is [CH2-][n+]1ccccc1-c1cc(-c2cc(-c3cc(-c4ccccn4)nc(-c4ccccn4)c3)cc(-c3cc(-c4ccccn4)nc(-c4ccccn4)c3)c2)cc(-c2cccc[n+]2[CH2-])n1.

What is the InChIKey of 4-[3,5-bis(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-2,6-bis(1-methanidylpyridin-1-ium-2-yl)pyridine?

The InChIKey is BPDKONJOIPXDRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H37N9/c1-61-25-13-7-19-52(61)50-34-41(35-51(60-50)53-20-8-14-26-62(53)2)38-28-36(39-30-46(42-15-3-9-21-54-42)58-47(31-39)43-16-4-10-22-55-43)27-37(29-38)40-32-48(44-17-5-11-23-56-44)59-49(33-40)45-18-6-12-24-57-45/h3-35H,1-2H2.

What are the key properties of 4-[3,5-bis(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-2,6-bis(1-methanidylpyridin-1-ium-2-yl)pyridine?

4-[3,5-bis(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-2,6-bis(1-methanidylpyridin-1-ium-2-yl)pyridine has a molecular weight of 799.94 g/mol, XLogP of 10.31, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3,5-bis(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-2,6-bis(1-methanidylpyridin-1-ium-2-yl)pyridine is sourced from PubChem (CID 140589217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).