[2-(1,4,5-triphenylimidazol-2-yl)phenyl] trifluoromethanesulfonate

C28H19F3N2O3S — CID 147822036

IUPAC[2-(1,4,5-triphenylimidazol-2-yl)phenyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccccc1-c1nc(-c2ccccc2)c(-c2ccccc2)n1-c1ccccc1)C(F)(F)F
InChIInChI=1S/C28H19F3N2O3S/c29-28(30,31)37(34,35)36-24-19-11-10-18-23(24)27-32-25(20-12-4-1-5-13-20)26(21-14-6-2-7-15-21)33(27)22-16-8-3-9-17-22/h1-19H
InChIKeyHPKOUXSLTNVVEE-UHFFFAOYSA-N
MW520.53 g/mol
LogP7.10
Rot. Bonds6

About [2-(1,4,5-triphenylimidazol-2-yl)phenyl] trifluoromethanesulfonate

[2-(1,4,5-triphenylimidazol-2-yl)phenyl] trifluoromethanesulfonate (PubChem CID 147822036) has the molecular formula C28H19F3N2O3S and a molecular weight of 520.53 g/mol. Its IUPAC name is [2-(1,4,5-triphenylimidazol-2-yl)phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-(1,4,5-triphenylimidazol-2-yl)phenyl] trifluoromethanesulfonate
PubChem CID147822036
Molecular FormulaC28H19F3N2O3S
Molecular Weight520.53 g/mol
Exact Mass520.11
IUPAC Name[2-(1,4,5-triphenylimidazol-2-yl)phenyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccccc1-c1nc(-c2ccccc2)c(-c2ccccc2)n1-c1ccccc1)C(F)(F)F
InChIInChI=1S/C28H19F3N2O3S/c29-28(30,31)37(34,35)36-24-19-11-10-18-23(24)27-32-25(20-12-4-1-5-13-20)26(21-14-6-2-7-15-21)33(27)22-16-8-3-9-17-22/h1-19H
InChIKeyHPKOUXSLTNVVEE-UHFFFAOYSA-N
XLogP7.10
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.53
LogP ≤ 57.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(1,4,5-triphenylimidazol-2-yl)phenyl] trifluoromethanesulfonate?
The IUPAC name of [2-(1,4,5-triphenylimidazol-2-yl)phenyl] trifluoromethanesulfonate (CID 147822036) is [2-(1,4,5-triphenylimidazol-2-yl)phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [2-(1,4,5-triphenylimidazol-2-yl)phenyl] trifluoromethanesulfonate?
The canonical SMILES for [2-(1,4,5-triphenylimidazol-2-yl)phenyl] trifluoromethanesulfonate is O=S(=O)(Oc1ccccc1-c1nc(-c2ccccc2)c(-c2ccccc2)n1-c1ccccc1)C(F)(F)F.
What is the InChIKey of [2-(1,4,5-triphenylimidazol-2-yl)phenyl] trifluoromethanesulfonate?
The InChIKey is HPKOUXSLTNVVEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19F3N2O3S/c29-28(30,31)37(34,35)36-24-19-11-10-18-23(24)27-32-25(20-12-4-1-5-13-20)26(21-14-6-2-7-15-21)33(27)22-16-8-3-9-17-22/h1-19H.
What are the key properties of [2-(1,4,5-triphenylimidazol-2-yl)phenyl] trifluoromethanesulfonate?
[2-(1,4,5-triphenylimidazol-2-yl)phenyl] trifluoromethanesulfonate has a molecular weight of 520.53 g/mol, XLogP of 7.10, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,4,5-triphenylimidazol-2-yl)phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 147822036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).