[2-(3-phenylbenzo[e]benzimidazol-2-yl)phenyl] trifluoromethanesulfonate

C24H15F3N2O3S — CID 149338307

IUPAC[2-(3-phenylbenzo[e]benzimidazol-2-yl)phenyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccccc1-c1nc2c3ccccc3ccc2n1-c1ccccc1)C(F)(F)F
InChIInChI=1S/C24H15F3N2O3S/c25-24(26,27)33(30,31)32-21-13-7-6-12-19(21)23-28-22-18-11-5-4-8-16(18)14-15-20(22)29(23)17-9-2-1-3-10-17/h1-15H
InChIKeyYDRGSZBSANWLHJ-UHFFFAOYSA-N
MW468.46 g/mol
LogP6.07
Rot. Bonds4

About [2-(3-phenylbenzo[e]benzimidazol-2-yl)phenyl] trifluoromethanesulfonate

[2-(3-phenylbenzo[e]benzimidazol-2-yl)phenyl] trifluoromethanesulfonate (PubChem CID 149338307) has the molecular formula C24H15F3N2O3S and a molecular weight of 468.46 g/mol. Its IUPAC name is [2-(3-phenylbenzo[e]benzimidazol-2-yl)phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-(3-phenylbenzo[e]benzimidazol-2-yl)phenyl] trifluoromethanesulfonate
PubChem CID149338307
Molecular FormulaC24H15F3N2O3S
Molecular Weight468.46 g/mol
Exact Mass468.08
IUPAC Name[2-(3-phenylbenzo[e]benzimidazol-2-yl)phenyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccccc1-c1nc2c3ccccc3ccc2n1-c1ccccc1)C(F)(F)F
InChIInChI=1S/C24H15F3N2O3S/c25-24(26,27)33(30,31)32-21-13-7-6-12-19(21)23-28-22-18-11-5-4-8-16(18)14-15-20(22)29(23)17-9-2-1-3-10-17/h1-15H
InChIKeyYDRGSZBSANWLHJ-UHFFFAOYSA-N
XLogP6.07
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.46
LogP ≤ 56.07
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-(3-phenylbenzo[e]benzimidazol-2-yl)phenyl] trifluoromethanesulfonate?
The IUPAC name of [2-(3-phenylbenzo[e]benzimidazol-2-yl)phenyl] trifluoromethanesulfonate (CID 149338307) is [2-(3-phenylbenzo[e]benzimidazol-2-yl)phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [2-(3-phenylbenzo[e]benzimidazol-2-yl)phenyl] trifluoromethanesulfonate?
The canonical SMILES for [2-(3-phenylbenzo[e]benzimidazol-2-yl)phenyl] trifluoromethanesulfonate is O=S(=O)(Oc1ccccc1-c1nc2c3ccccc3ccc2n1-c1ccccc1)C(F)(F)F.
What is the InChIKey of [2-(3-phenylbenzo[e]benzimidazol-2-yl)phenyl] trifluoromethanesulfonate?
The InChIKey is YDRGSZBSANWLHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15F3N2O3S/c25-24(26,27)33(30,31)32-21-13-7-6-12-19(21)23-28-22-18-11-5-4-8-16(18)14-15-20(22)29(23)17-9-2-1-3-10-17/h1-15H.
What are the key properties of [2-(3-phenylbenzo[e]benzimidazol-2-yl)phenyl] trifluoromethanesulfonate?
[2-(3-phenylbenzo[e]benzimidazol-2-yl)phenyl] trifluoromethanesulfonate has a molecular weight of 468.46 g/mol, XLogP of 6.07, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-phenylbenzo[e]benzimidazol-2-yl)phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 149338307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).