[5-[2-[3,5-bis[2-(4-pyrazol-1-ylphenyl)ethyl]phenyl]phenyl]-2-(3-phenylphenyl)-4-pyridinyl] trifluoromethanesulfonate

C52H40F3N5O3S — CID 165149280

IUPAC[5-[2-[3,5-bis[2-(4-pyrazol-1-ylphenyl)ethyl]phenyl]phenyl]-2-(3-phenylphenyl)-4-pyridinyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cc(-c2cccc(-c3ccccc3)c2)ncc1-c1ccccc1-c1cc(CCc2ccc(-n3cccn3)cc2)cc(CCc2ccc(-n3cccn3)cc2)c1)C(F)(F)F
InChIInChI=1S/C52H40F3N5O3S/c53-52(54,55)64(61,62)63-51-35-50(43-12-6-11-42(34-43)41-9-2-1-3-10-41)56-36-49(51)48-14-5-4-13-47(48)44-32-39(17-15-37-19-23-45(24-20-37)59-29-7-27-57-59)31-40(33-44)18-16-38-21-25-46(26-22-38)60-30-8-28-58-60/h1-14,19-36H,15-18H2
InChIKeyNGQPIZAZRGUWHW-UHFFFAOYSA-N
MW871.99 g/mol
LogP11.92
Rot. Bonds14

About [5-[2-[3,5-bis[2-(4-pyrazol-1-ylphenyl)ethyl]phenyl]phenyl]-2-(3-phenylphenyl)-4-pyridinyl] trifluoromethanesulfonate

[5-[2-[3,5-bis[2-(4-pyrazol-1-ylphenyl)ethyl]phenyl]phenyl]-2-(3-phenylphenyl)-4-pyridinyl] trifluoromethanesulfonate (PubChem CID 165149280) has the molecular formula C52H40F3N5O3S and a molecular weight of 871.99 g/mol. Its IUPAC name is [5-[2-[3,5-bis[2-(4-pyrazol-1-ylphenyl)ethyl]phenyl]phenyl]-2-(3-phenylphenyl)-4-pyridinyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[5-[2-[3,5-bis[2-(4-pyrazol-1-ylphenyl)ethyl]phenyl]phenyl]-2-(3-phenylphenyl)-4-pyridinyl] trifluoromethanesulfonate
PubChem CID165149280
Molecular FormulaC52H40F3N5O3S
Molecular Weight871.99 g/mol
Exact Mass871.28
IUPAC Name[5-[2-[3,5-bis[2-(4-pyrazol-1-ylphenyl)ethyl]phenyl]phenyl]-2-(3-phenylphenyl)-4-pyridinyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cc(-c2cccc(-c3ccccc3)c2)ncc1-c1ccccc1-c1cc(CCc2ccc(-n3cccn3)cc2)cc(CCc2ccc(-n3cccn3)cc2)c1)C(F)(F)F
InChIInChI=1S/C52H40F3N5O3S/c53-52(54,55)64(61,62)63-51-35-50(43-12-6-11-42(34-43)41-9-2-1-3-10-41)56-36-49(51)48-14-5-4-13-47(48)44-32-39(17-15-37-19-23-45(24-20-37)59-29-7-27-57-59)31-40(33-44)18-16-38-21-25-46(26-22-38)60-30-8-28-58-60/h1-14,19-36H,15-18H2
InChIKeyNGQPIZAZRGUWHW-UHFFFAOYSA-N
XLogP11.92
TPSA91.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500871.99
LogP ≤ 511.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 [5-[2-[3,5-bis[2-(4-pyrazol-1-ylphenyl)ethyl]phenyl]phenyl]-2-(3-phenylphenyl)-4-pyridinyl] trifluoromethanesulfonate?
The IUPAC name of [5-[2-[3,5-bis[2-(4-pyrazol-1-ylphenyl)ethyl]phenyl]phenyl]-2-(3-phenylphenyl)-4-pyridinyl] trifluoromethanesulfonate (CID 165149280) is [5-[2-[3,5-bis[2-(4-pyrazol-1-ylphenyl)ethyl]phenyl]phenyl]-2-(3-phenylphenyl)-4-pyridinyl] trifluoromethanesulfonate.
What is the SMILES notation for [5-[2-[3,5-bis[2-(4-pyrazol-1-ylphenyl)ethyl]phenyl]phenyl]-2-(3-phenylphenyl)-4-pyridinyl] trifluoromethanesulfonate?
The canonical SMILES for [5-[2-[3,5-bis[2-(4-pyrazol-1-ylphenyl)ethyl]phenyl]phenyl]-2-(3-phenylphenyl)-4-pyridinyl] trifluoromethanesulfonate is O=S(=O)(Oc1cc(-c2cccc(-c3ccccc3)c2)ncc1-c1ccccc1-c1cc(CCc2ccc(-n3cccn3)cc2)cc(CCc2ccc(-n3cccn3)cc2)c1)C(F)(F)F.
What is the InChIKey of [5-[2-[3,5-bis[2-(4-pyrazol-1-ylphenyl)ethyl]phenyl]phenyl]-2-(3-phenylphenyl)-4-pyridinyl] trifluoromethanesulfonate?
The InChIKey is NGQPIZAZRGUWHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H40F3N5O3S/c53-52(54,55)64(61,62)63-51-35-50(43-12-6-11-42(34-43)41-9-2-1-3-10-41)56-36-49(51)48-14-5-4-13-47(48)44-32-39(17-15-37-19-23-45(24-20-37)59-29-7-27-57-59)31-40(33-44)18-16-38-21-25-46(26-22-38)60-30-8-28-58-60/h1-14,19-36H,15-18H2.
What are the key properties of [5-[2-[3,5-bis[2-(4-pyrazol-1-ylphenyl)ethyl]phenyl]phenyl]-2-(3-phenylphenyl)-4-pyridinyl] trifluoromethanesulfonate?
[5-[2-[3,5-bis[2-(4-pyrazol-1-ylphenyl)ethyl]phenyl]phenyl]-2-(3-phenylphenyl)-4-pyridinyl] trifluoromethanesulfonate has a molecular weight of 871.99 g/mol, XLogP of 11.92, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-[3,5-bis[2-(4-pyrazol-1-ylphenyl)ethyl]phenyl]phenyl]-2-(3-phenylphenyl)-4-pyridinyl] trifluoromethanesulfonate is sourced from PubChem (CID 165149280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).