[8-dibenzothiophen-4-yl-4-(N-phenylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate

C37H22F3NO3S3 — CID 153311560

IUPAC[8-dibenzothiophen-4-yl-4-(N-phenylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cc(N(c2ccccc2)c2ccccc2)c2sc3ccc(-c4cccc5c4sc4ccccc45)cc3c2c1)C(F)(F)F
InChIInChI=1S/C37H22F3NO3S3/c38-37(39,40)47(42,43)44-26-21-31-30-20-23(27-15-9-16-29-28-14-7-8-17-33(28)45-35(27)29)18-19-34(30)46-36(31)32(22-26)41(24-10-3-1-4-11-24)25-12-5-2-6-13-25/h1-22H
InChIKeyIQXGBSFJEOZPQF-UHFFFAOYSA-N
MW681.78 g/mol
LogP11.79
Rot. Bonds6

About [8-dibenzothiophen-4-yl-4-(N-phenylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate

[8-dibenzothiophen-4-yl-4-(N-phenylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate (PubChem CID 153311560) has the molecular formula C37H22F3NO3S3 and a molecular weight of 681.78 g/mol. Its IUPAC name is [8-dibenzothiophen-4-yl-4-(N-phenylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[8-dibenzothiophen-4-yl-4-(N-phenylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate
PubChem CID153311560
Molecular FormulaC37H22F3NO3S3
Molecular Weight681.78 g/mol
Exact Mass681.07
IUPAC Name[8-dibenzothiophen-4-yl-4-(N-phenylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cc(N(c2ccccc2)c2ccccc2)c2sc3ccc(-c4cccc5c4sc4ccccc45)cc3c2c1)C(F)(F)F
InChIInChI=1S/C37H22F3NO3S3/c38-37(39,40)47(42,43)44-26-21-31-30-20-23(27-15-9-16-29-28-14-7-8-17-33(28)45-35(27)29)18-19-34(30)46-36(31)32(22-26)41(24-10-3-1-4-11-24)25-12-5-2-6-13-25/h1-22H
InChIKeyIQXGBSFJEOZPQF-UHFFFAOYSA-N
XLogP11.79
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.78
LogP ≤ 511.79
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'}

Analyze [8-dibenzothiophen-4-yl-4-(N-phenylanilino)dibenzothiophen-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 [8-dibenzothiophen-4-yl-4-(N-phenylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate?
The IUPAC name of [8-dibenzothiophen-4-yl-4-(N-phenylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate (CID 153311560) is [8-dibenzothiophen-4-yl-4-(N-phenylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [8-dibenzothiophen-4-yl-4-(N-phenylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [8-dibenzothiophen-4-yl-4-(N-phenylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate is O=S(=O)(Oc1cc(N(c2ccccc2)c2ccccc2)c2sc3ccc(-c4cccc5c4sc4ccccc45)cc3c2c1)C(F)(F)F.
What is the InChIKey of [8-dibenzothiophen-4-yl-4-(N-phenylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate?
The InChIKey is IQXGBSFJEOZPQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H22F3NO3S3/c38-37(39,40)47(42,43)44-26-21-31-30-20-23(27-15-9-16-29-28-14-7-8-17-33(28)45-35(27)29)18-19-34(30)46-36(31)32(22-26)41(24-10-3-1-4-11-24)25-12-5-2-6-13-25/h1-22H.
What are the key properties of [8-dibenzothiophen-4-yl-4-(N-phenylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate?
[8-dibenzothiophen-4-yl-4-(N-phenylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate has a molecular weight of 681.78 g/mol, XLogP of 11.79, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [8-dibenzothiophen-4-yl-4-(N-phenylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 153311560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).