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

C54H40F3N3O3S — CID 165148775

IUPAC[2-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)ethyl]phenyl]phenyl]-5-quinolin-2-ylphenyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cc(-c2ccc3ccccc3n2)ccc1-c1ccccc1-c1cc(CCc2ccc(-c3ccccn3)cc2)cc(CCc2ccc(-c3ccccn3)cc2)c1)C(F)(F)F
InChIInChI=1S/C54H40F3N3O3S/c55-54(56,57)64(61,62)63-53-36-44(52-30-28-41-9-1-4-14-51(41)60-52)27-29-48(53)47-11-3-2-10-46(47)45-34-39(17-15-37-19-23-42(24-20-37)49-12-5-7-31-58-49)33-40(35-45)18-16-38-21-25-43(26-22-38)50-13-6-8-32-59-50/h1-14,19-36H,15-18H2
InChIKeyRTRFIPOWQIZJQC-UHFFFAOYSA-N
MW867.99 g/mol
LogP13.16
Rot. Bonds13

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

[2-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)ethyl]phenyl]phenyl]-5-quinolin-2-ylphenyl] trifluoromethanesulfonate (PubChem CID 165148775) has the molecular formula C54H40F3N3O3S and a molecular weight of 867.99 g/mol. Its IUPAC name is [2-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)ethyl]phenyl]phenyl]-5-quinolin-2-ylphenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)ethyl]phenyl]phenyl]-5-quinolin-2-ylphenyl] trifluoromethanesulfonate
PubChem CID165148775
Molecular FormulaC54H40F3N3O3S
Molecular Weight867.99 g/mol
Exact Mass867.27
IUPAC Name[2-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)ethyl]phenyl]phenyl]-5-quinolin-2-ylphenyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cc(-c2ccc3ccccc3n2)ccc1-c1ccccc1-c1cc(CCc2ccc(-c3ccccn3)cc2)cc(CCc2ccc(-c3ccccn3)cc2)c1)C(F)(F)F
InChIInChI=1S/C54H40F3N3O3S/c55-54(56,57)64(61,62)63-53-36-44(52-30-28-41-9-1-4-14-51(41)60-52)27-29-48(53)47-11-3-2-10-46(47)45-34-39(17-15-37-19-23-42(24-20-37)49-12-5-7-31-58-49)33-40(35-45)18-16-38-21-25-43(26-22-38)50-13-6-8-32-59-50/h1-14,19-36H,15-18H2
InChIKeyRTRFIPOWQIZJQC-UHFFFAOYSA-N
XLogP13.16
TPSA82.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500867.99
LogP ≤ 513.16
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)ethyl]phenyl]phenyl]-5-quinolin-2-ylphenyl] trifluoromethanesulfonate?
The IUPAC name of [2-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)ethyl]phenyl]phenyl]-5-quinolin-2-ylphenyl] trifluoromethanesulfonate (CID 165148775) is [2-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)ethyl]phenyl]phenyl]-5-quinolin-2-ylphenyl] trifluoromethanesulfonate.
What is the SMILES notation for [2-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)ethyl]phenyl]phenyl]-5-quinolin-2-ylphenyl] trifluoromethanesulfonate?
The canonical SMILES for [2-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)ethyl]phenyl]phenyl]-5-quinolin-2-ylphenyl] trifluoromethanesulfonate is O=S(=O)(Oc1cc(-c2ccc3ccccc3n2)ccc1-c1ccccc1-c1cc(CCc2ccc(-c3ccccn3)cc2)cc(CCc2ccc(-c3ccccn3)cc2)c1)C(F)(F)F.
What is the InChIKey of [2-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)ethyl]phenyl]phenyl]-5-quinolin-2-ylphenyl] trifluoromethanesulfonate?
The InChIKey is RTRFIPOWQIZJQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H40F3N3O3S/c55-54(56,57)64(61,62)63-53-36-44(52-30-28-41-9-1-4-14-51(41)60-52)27-29-48(53)47-11-3-2-10-46(47)45-34-39(17-15-37-19-23-42(24-20-37)49-12-5-7-31-58-49)33-40(35-45)18-16-38-21-25-43(26-22-38)50-13-6-8-32-59-50/h1-14,19-36H,15-18H2.
What are the key properties of [2-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)ethyl]phenyl]phenyl]-5-quinolin-2-ylphenyl] trifluoromethanesulfonate?
[2-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)ethyl]phenyl]phenyl]-5-quinolin-2-ylphenyl] trifluoromethanesulfonate has a molecular weight of 867.99 g/mol, XLogP of 13.16, 13 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)ethyl]phenyl]phenyl]-5-quinolin-2-ylphenyl] trifluoromethanesulfonate is sourced from PubChem (CID 165148775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).