4-(2,4,6-triphenylphenyl)-1-[8-[4-(2,4,6-triphenylphenyl)pyridin-1-ium-1-yl]octyl]pyridin-1-ium

C66H58N2+2 — CID 11804241

About 4-(2,4,6-triphenylphenyl)-1-[8-[4-(2,4,6-triphenylphenyl)pyridin-1-ium-1-yl]octyl]pyridin-1-ium

4-(2,4,6-triphenylphenyl)-1-[8-[4-(2,4,6-triphenylphenyl)pyridin-1-ium-1-yl]octyl]pyridin-1-ium (PubChem CID 11804241) has the molecular formula C66H58N2+2 and a molecular weight of 879.20 g/mol. Its IUPAC name is 4-(2,4,6-triphenylphenyl)-1-[8-[4-(2,4,6-triphenylphenyl)pyridin-1-ium-1-yl]octyl]pyridin-1-ium.

Molecular Properties

• Compound Name: 4-(2,4,6-triphenylphenyl)-1-[8-[4-(2,4,6-triphenylphenyl)pyridin-1-ium-1-yl]octyl]pyridin-1-ium
• PubChem CID: 11804241
• Molecular Formula: C66H58N2+2
• Molecular Weight: 879.20 g/mol
• Exact Mass: 878.46
• IUPAC Name: 4-(2,4,6-triphenylphenyl)-1-[8-[4-(2,4,6-triphenylphenyl)pyridin-1-ium-1-yl]octyl]pyridin-1-ium
• SMILES: c1ccc(-c2cc(-c3ccccc3)c(-c3cc[n+](CCCCCCCC[n+]4ccc(-c5c(-c6ccccc6)cc(-c6ccccc6)cc5-c5ccccc5)cc4)cc3)c(-c3ccccc3)c2)cc1
• InChI: InChI=1S/C66H58N2/c1(3-23-41-67-43-37-57(38-44-67)65-61(53-29-15-7-16-30-53)47-59(51-25-11-5-12-26-51)48-62(65)54-31-17-8-18-32-54)2-4-24-42-68-45-39-58(40-46-68)66-63(55-33-19-9-20-34-55)49-60(52-27-13-6-14-28-52)50-64(66)56-35-21-10-22-36-56/h5-22,25-40,43-50H,1-4,23-24,41-42H2/q+2
• InChIKey: GXRXJFDBYRHGTK-UHFFFAOYSA-N
• XLogP: 16.64
• TPSA: 7.76 Ų
• Rotatable Bonds: 17
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	879.20
LogP ≤ 5	16.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(2,4,6-triphenylphenyl)-1-[8-[4-(2,4,6-triphenylphenyl)pyridin-1-ium-1-yl]octyl]pyridin-1-ium?

The IUPAC name of 4-(2,4,6-triphenylphenyl)-1-[8-[4-(2,4,6-triphenylphenyl)pyridin-1-ium-1-yl]octyl]pyridin-1-ium (CID 11804241) is 4-(2,4,6-triphenylphenyl)-1-[8-[4-(2,4,6-triphenylphenyl)pyridin-1-ium-1-yl]octyl]pyridin-1-ium.

What is the SMILES notation for 4-(2,4,6-triphenylphenyl)-1-[8-[4-(2,4,6-triphenylphenyl)pyridin-1-ium-1-yl]octyl]pyridin-1-ium?

The canonical SMILES for 4-(2,4,6-triphenylphenyl)-1-[8-[4-(2,4,6-triphenylphenyl)pyridin-1-ium-1-yl]octyl]pyridin-1-ium is c1ccc(-c2cc(-c3ccccc3)c(-c3cc[n+](CCCCCCCC[n+]4ccc(-c5c(-c6ccccc6)cc(-c6ccccc6)cc5-c5ccccc5)cc4)cc3)c(-c3ccccc3)c2)cc1.

What is the InChIKey of 4-(2,4,6-triphenylphenyl)-1-[8-[4-(2,4,6-triphenylphenyl)pyridin-1-ium-1-yl]octyl]pyridin-1-ium?

The InChIKey is GXRXJFDBYRHGTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H58N2/c1(3-23-41-67-43-37-57(38-44-67)65-61(53-29-15-7-16-30-53)47-59(51-25-11-5-12-26-51)48-62(65)54-31-17-8-18-32-54)2-4-24-42-68-45-39-58(40-46-68)66-63(55-33-19-9-20-34-55)49-60(52-27-13-6-14-28-52)50-64(66)56-35-21-10-22-36-56/h5-22,25-40,43-50H,1-4,23-24,41-42H2/q+2.

What are the key properties of 4-(2,4,6-triphenylphenyl)-1-[8-[4-(2,4,6-triphenylphenyl)pyridin-1-ium-1-yl]octyl]pyridin-1-ium?

4-(2,4,6-triphenylphenyl)-1-[8-[4-(2,4,6-triphenylphenyl)pyridin-1-ium-1-yl]octyl]pyridin-1-ium has a molecular weight of 879.20 g/mol, XLogP of 16.64, 17 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,4,6-triphenylphenyl)-1-[8-[4-(2,4,6-triphenylphenyl)pyridin-1-ium-1-yl]octyl]pyridin-1-ium is sourced from PubChem (CID 11804241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).