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

C34H21F3N2O3S — CID 58876231

IUPAC[6-[6-(1-phenylbenzimidazol-2-yl)naphthalen-2-yl]naphthalen-2-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc2cc(-c3ccc4cc(-c5nc6ccccc6n5-c5ccccc5)ccc4c3)ccc2c1)C(F)(F)F
InChIInChI=1S/C34H21F3N2O3S/c35-34(36,37)43(40,41)42-30-17-16-26-19-23(12-13-27(26)21-30)22-10-11-25-20-28(15-14-24(25)18-22)33-38-31-8-4-5-9-32(31)39(33)29-6-2-1-3-7-29/h1-21H
InChIKeyLTPPZCZOLGOXPD-UHFFFAOYSA-N
MW594.61 g/mol
LogP8.89
Rot. Bonds5

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

[6-[6-(1-phenylbenzimidazol-2-yl)naphthalen-2-yl]naphthalen-2-yl] trifluoromethanesulfonate (PubChem CID 58876231) has the molecular formula C34H21F3N2O3S and a molecular weight of 594.61 g/mol. Its IUPAC name is [6-[6-(1-phenylbenzimidazol-2-yl)naphthalen-2-yl]naphthalen-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[6-[6-(1-phenylbenzimidazol-2-yl)naphthalen-2-yl]naphthalen-2-yl] trifluoromethanesulfonate
PubChem CID58876231
Molecular FormulaC34H21F3N2O3S
Molecular Weight594.61 g/mol
Exact Mass594.12
IUPAC Name[6-[6-(1-phenylbenzimidazol-2-yl)naphthalen-2-yl]naphthalen-2-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc2cc(-c3ccc4cc(-c5nc6ccccc6n5-c5ccccc5)ccc4c3)ccc2c1)C(F)(F)F
InChIInChI=1S/C34H21F3N2O3S/c35-34(36,37)43(40,41)42-30-17-16-26-19-23(12-13-27(26)21-30)22-10-11-25-20-28(15-14-24(25)18-22)33-38-31-8-4-5-9-32(31)39(33)29-6-2-1-3-7-29/h1-21H
InChIKeyLTPPZCZOLGOXPD-UHFFFAOYSA-N
XLogP8.89
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.61
LogP ≤ 58.89
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'}

Analyze [6-[6-(1-phenylbenzimidazol-2-yl)naphthalen-2-yl]naphthalen-2-yl] trifluoromethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [6-[6-(1-phenylbenzimidazol-2-yl)naphthalen-2-yl]naphthalen-2-yl] trifluoromethanesulfonate?
The IUPAC name of [6-[6-(1-phenylbenzimidazol-2-yl)naphthalen-2-yl]naphthalen-2-yl] trifluoromethanesulfonate (CID 58876231) is [6-[6-(1-phenylbenzimidazol-2-yl)naphthalen-2-yl]naphthalen-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [6-[6-(1-phenylbenzimidazol-2-yl)naphthalen-2-yl]naphthalen-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [6-[6-(1-phenylbenzimidazol-2-yl)naphthalen-2-yl]naphthalen-2-yl] trifluoromethanesulfonate is O=S(=O)(Oc1ccc2cc(-c3ccc4cc(-c5nc6ccccc6n5-c5ccccc5)ccc4c3)ccc2c1)C(F)(F)F.
What is the InChIKey of [6-[6-(1-phenylbenzimidazol-2-yl)naphthalen-2-yl]naphthalen-2-yl] trifluoromethanesulfonate?
The InChIKey is LTPPZCZOLGOXPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H21F3N2O3S/c35-34(36,37)43(40,41)42-30-17-16-26-19-23(12-13-27(26)21-30)22-10-11-25-20-28(15-14-24(25)18-22)33-38-31-8-4-5-9-32(31)39(33)29-6-2-1-3-7-29/h1-21H.
What are the key properties of [6-[6-(1-phenylbenzimidazol-2-yl)naphthalen-2-yl]naphthalen-2-yl] trifluoromethanesulfonate?
[6-[6-(1-phenylbenzimidazol-2-yl)naphthalen-2-yl]naphthalen-2-yl] trifluoromethanesulfonate has a molecular weight of 594.61 g/mol, XLogP of 8.89, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[6-(1-phenylbenzimidazol-2-yl)naphthalen-2-yl]naphthalen-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 58876231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).