[6-[4-(1-phenylbenzimidazol-2-yl)phenyl]naphthalen-2-yl] trifluoromethanesulfonate

C30H19F3N2O3S — CID 58037848

IUPAC[6-[4-(1-phenylbenzimidazol-2-yl)phenyl]naphthalen-2-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc2cc(-c3ccc(-c4nc5ccccc5n4-c4ccccc4)cc3)ccc2c1)C(F)(F)F
InChIInChI=1S/C30H19F3N2O3S/c31-30(32,33)39(36,37)38-26-17-16-23-18-22(14-15-24(23)19-26)20-10-12-21(13-11-20)29-34-27-8-4-5-9-28(27)35(29)25-6-2-1-3-7-25/h1-19H
InChIKeyXIXYKDULCDGYGS-UHFFFAOYSA-N
MW544.55 g/mol
LogP7.74
Rot. Bonds5

About [6-[4-(1-phenylbenzimidazol-2-yl)phenyl]naphthalen-2-yl] trifluoromethanesulfonate

[6-[4-(1-phenylbenzimidazol-2-yl)phenyl]naphthalen-2-yl] trifluoromethanesulfonate (PubChem CID 58037848) has the molecular formula C30H19F3N2O3S and a molecular weight of 544.55 g/mol. Its IUPAC name is [6-[4-(1-phenylbenzimidazol-2-yl)phenyl]naphthalen-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[6-[4-(1-phenylbenzimidazol-2-yl)phenyl]naphthalen-2-yl] trifluoromethanesulfonate
PubChem CID58037848
Molecular FormulaC30H19F3N2O3S
Molecular Weight544.55 g/mol
Exact Mass544.11
IUPAC Name[6-[4-(1-phenylbenzimidazol-2-yl)phenyl]naphthalen-2-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc2cc(-c3ccc(-c4nc5ccccc5n4-c4ccccc4)cc3)ccc2c1)C(F)(F)F
InChIInChI=1S/C30H19F3N2O3S/c31-30(32,33)39(36,37)38-26-17-16-23-18-22(14-15-24(23)19-26)20-10-12-21(13-11-20)29-34-27-8-4-5-9-28(27)35(29)25-6-2-1-3-7-25/h1-19H
InChIKeyXIXYKDULCDGYGS-UHFFFAOYSA-N
XLogP7.74
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.55
LogP ≤ 57.74
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 [6-[4-(1-phenylbenzimidazol-2-yl)phenyl]naphthalen-2-yl] trifluoromethanesulfonate?
The IUPAC name of [6-[4-(1-phenylbenzimidazol-2-yl)phenyl]naphthalen-2-yl] trifluoromethanesulfonate (CID 58037848) is [6-[4-(1-phenylbenzimidazol-2-yl)phenyl]naphthalen-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [6-[4-(1-phenylbenzimidazol-2-yl)phenyl]naphthalen-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [6-[4-(1-phenylbenzimidazol-2-yl)phenyl]naphthalen-2-yl] trifluoromethanesulfonate is O=S(=O)(Oc1ccc2cc(-c3ccc(-c4nc5ccccc5n4-c4ccccc4)cc3)ccc2c1)C(F)(F)F.
What is the InChIKey of [6-[4-(1-phenylbenzimidazol-2-yl)phenyl]naphthalen-2-yl] trifluoromethanesulfonate?
The InChIKey is XIXYKDULCDGYGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H19F3N2O3S/c31-30(32,33)39(36,37)38-26-17-16-23-18-22(14-15-24(23)19-26)20-10-12-21(13-11-20)29-34-27-8-4-5-9-28(27)35(29)25-6-2-1-3-7-25/h1-19H.
What are the key properties of [6-[4-(1-phenylbenzimidazol-2-yl)phenyl]naphthalen-2-yl] trifluoromethanesulfonate?
[6-[4-(1-phenylbenzimidazol-2-yl)phenyl]naphthalen-2-yl] trifluoromethanesulfonate has a molecular weight of 544.55 g/mol, XLogP of 7.74, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[4-(1-phenylbenzimidazol-2-yl)phenyl]naphthalen-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 58037848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).