[2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]phenyl]-5-methyl-4-pyridinyl] trifluoromethanesulfonate

C59H40F3N3O3S — CID 166806132

About [2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]phenyl]-5-methyl-4-pyridinyl] trifluoromethanesulfonate

[2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]phenyl]-5-methyl-4-pyridinyl] trifluoromethanesulfonate (PubChem CID 166806132) has the molecular formula C59H40F3N3O3S and a molecular weight of 928.05 g/mol. Its IUPAC name is [2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]phenyl]-5-methyl-4-pyridinyl] trifluoromethanesulfonate.

Molecular Properties

• Compound Name: [2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]phenyl]-5-methyl-4-pyridinyl] trifluoromethanesulfonate
• PubChem CID: 166806132
• Molecular Formula: C59H40F3N3O3S
• Molecular Weight: 928.05 g/mol
• Exact Mass: 927.27
• IUPAC Name: [2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]phenyl]-5-methyl-4-pyridinyl] trifluoromethanesulfonate
• SMILES: Cc1cnc(-c2ccc(-c3ccccc3-c3cc(-c4ccccc4-c4ccc(-c5ccccn5)cc4)cc(-c4ccccc4-c4ccc(-c5ccccn5)cc4)c3)cc2)cc1OS(=O)(=O)C(F)(F)F
• InChI: InChI=1S/C59H40F3N3O3S/c1-39-38-65-57(37-58(39)68-69(66,67)59(60,61)62)45-30-24-42(25-31-45)51-14-4-7-17-54(51)48-35-46(52-15-5-2-12-49(52)40-20-26-43(27-21-40)55-18-8-10-32-63-55)34-47(36-48)53-16-6-3-13-50(53)41-22-28-44(29-23-41)56-19-9-11-33-64-56/h2-38H,1H3
• InChIKey: YUSAUQIIZYTMSV-UHFFFAOYSA-N
• XLogP: 15.41
• TPSA: 82.04 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	928.05
LogP ≤ 5	15.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]phenyl]-5-methyl-4-pyridinyl] trifluoromethanesulfonate?

The IUPAC name of [2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]phenyl]-5-methyl-4-pyridinyl] trifluoromethanesulfonate (CID 166806132) is [2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]phenyl]-5-methyl-4-pyridinyl] trifluoromethanesulfonate.

What is the SMILES notation for [2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]phenyl]-5-methyl-4-pyridinyl] trifluoromethanesulfonate?

The canonical SMILES for [2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]phenyl]-5-methyl-4-pyridinyl] trifluoromethanesulfonate is Cc1cnc(-c2ccc(-c3ccccc3-c3cc(-c4ccccc4-c4ccc(-c5ccccn5)cc4)cc(-c4ccccc4-c4ccc(-c5ccccn5)cc4)c3)cc2)cc1OS(=O)(=O)C(F)(F)F.

What is the InChIKey of [2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]phenyl]-5-methyl-4-pyridinyl] trifluoromethanesulfonate?

The InChIKey is YUSAUQIIZYTMSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H40F3N3O3S/c1-39-38-65-57(37-58(39)68-69(66,67)59(60,61)62)45-30-24-42(25-31-45)51-14-4-7-17-54(51)48-35-46(52-15-5-2-12-49(52)40-20-26-43(27-21-40)55-18-8-10-32-63-55)34-47(36-48)53-16-6-3-13-50(53)41-22-28-44(29-23-41)56-19-9-11-33-64-56/h2-38H,1H3.

What are the key properties of [2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]phenyl]-5-methyl-4-pyridinyl] trifluoromethanesulfonate?

[2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]phenyl]-5-methyl-4-pyridinyl] trifluoromethanesulfonate has a molecular weight of 928.05 g/mol, XLogP of 15.41, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]phenyl]-5-methyl-4-pyridinyl] trifluoromethanesulfonate is sourced from PubChem (CID 166806132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).