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

C59H40F3N3O3S — CID 166806132

IUPAC[2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]phenyl]-5-methyl-4-pyridinyl] trifluoromethanesulfonate
SMILESCc1cnc(-c2ccc(-c3ccccc3-c3cc(-c4ccccc4-c4ccc(-c5ccccn5)cc4)cc(-c4ccccc4-c4ccc(-c5ccccn5)cc4)c3)cc2)cc1OS(=O)(=O)C(F)(F)F
InChIInChI=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
InChIKeyYUSAUQIIZYTMSV-UHFFFAOYSA-N
MW928.05 g/mol
LogP15.41
Rot. Bonds11

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 CID166806132
Molecular FormulaC59H40F3N3O3S
Molecular Weight928.05 g/mol
Exact Mass927.27
IUPAC Name[2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]phenyl]-5-methyl-4-pyridinyl] trifluoromethanesulfonate
SMILESCc1cnc(-c2ccc(-c3ccccc3-c3cc(-c4ccccc4-c4ccc(-c5ccccn5)cc4)cc(-c4ccccc4-c4ccc(-c5ccccn5)cc4)c3)cc2)cc1OS(=O)(=O)C(F)(F)F
InChIInChI=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
InChIKeyYUSAUQIIZYTMSV-UHFFFAOYSA-N
XLogP15.41
TPSA82.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500928.05
LogP ≤ 515.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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).