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

C62H40F3N3O3S — CID 166806131

IUPAC[2-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]-5-quinolin-2-ylphenyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cc(-c2ccc3ccccc3n2)ccc1-c1ccccc1-c1cc(-c2ccccc2-c2ccc(-c3ccccn3)cc2)cc(-c2ccccc2-c2ccc(-c3ccccn3)cc2)c1)C(F)(F)F
InChIInChI=1S/C62H40F3N3O3S/c63-62(64,65)72(69,70)71-61-40-46(60-34-32-43-13-1-8-22-59(43)68-60)31-33-56(61)55-19-7-6-18-54(55)49-38-47(52-16-4-2-14-50(52)41-23-27-44(28-24-41)57-20-9-11-35-66-57)37-48(39-49)53-17-5-3-15-51(53)42-25-29-45(30-26-42)58-21-10-12-36-67-58/h1-40H
InChIKeyPBIBXVQCORUWKU-UHFFFAOYSA-N
MW964.08 g/mol
LogP16.26
Rot. Bonds11

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

[2-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]-5-quinolin-2-ylphenyl] trifluoromethanesulfonate (PubChem CID 166806131) has the molecular formula C62H40F3N3O3S and a molecular weight of 964.08 g/mol. Its IUPAC name is [2-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]-5-quinolin-2-ylphenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]-5-quinolin-2-ylphenyl] trifluoromethanesulfonate
PubChem CID166806131
Molecular FormulaC62H40F3N3O3S
Molecular Weight964.08 g/mol
Exact Mass963.27
IUPAC Name[2-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]-5-quinolin-2-ylphenyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cc(-c2ccc3ccccc3n2)ccc1-c1ccccc1-c1cc(-c2ccccc2-c2ccc(-c3ccccn3)cc2)cc(-c2ccccc2-c2ccc(-c3ccccn3)cc2)c1)C(F)(F)F
InChIInChI=1S/C62H40F3N3O3S/c63-62(64,65)72(69,70)71-61-40-46(60-34-32-43-13-1-8-22-59(43)68-60)31-33-56(61)55-19-7-6-18-54(55)49-38-47(52-16-4-2-14-50(52)41-23-27-44(28-24-41)57-20-9-11-35-66-57)37-48(39-49)53-17-5-3-15-51(53)42-25-29-45(30-26-42)58-21-10-12-36-67-58/h1-40H
InChIKeyPBIBXVQCORUWKU-UHFFFAOYSA-N
XLogP16.26
TPSA82.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500964.08
LogP ≤ 516.26
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-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]-5-quinolin-2-ylphenyl] trifluoromethanesulfonate?
The IUPAC name of [2-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]-5-quinolin-2-ylphenyl] trifluoromethanesulfonate (CID 166806131) is [2-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]-5-quinolin-2-ylphenyl] trifluoromethanesulfonate.
What is the SMILES notation for [2-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]-5-quinolin-2-ylphenyl] trifluoromethanesulfonate?
The canonical SMILES for [2-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]-5-quinolin-2-ylphenyl] trifluoromethanesulfonate is O=S(=O)(Oc1cc(-c2ccc3ccccc3n2)ccc1-c1ccccc1-c1cc(-c2ccccc2-c2ccc(-c3ccccn3)cc2)cc(-c2ccccc2-c2ccc(-c3ccccn3)cc2)c1)C(F)(F)F.
What is the InChIKey of [2-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]-5-quinolin-2-ylphenyl] trifluoromethanesulfonate?
The InChIKey is PBIBXVQCORUWKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H40F3N3O3S/c63-62(64,65)72(69,70)71-61-40-46(60-34-32-43-13-1-8-22-59(43)68-60)31-33-56(61)55-19-7-6-18-54(55)49-38-47(52-16-4-2-14-50(52)41-23-27-44(28-24-41)57-20-9-11-35-66-57)37-48(39-49)53-17-5-3-15-51(53)42-25-29-45(30-26-42)58-21-10-12-36-67-58/h1-40H.
What are the key properties of [2-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]-5-quinolin-2-ylphenyl] trifluoromethanesulfonate?
[2-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]-5-quinolin-2-ylphenyl] trifluoromethanesulfonate has a molecular weight of 964.08 g/mol, XLogP of 16.26, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]-5-quinolin-2-ylphenyl] trifluoromethanesulfonate is sourced from PubChem (CID 166806131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).