[4-[N-(6,7-dihydrodibenzothiophen-4-yl)anilino]-8-(N-(3-phenylphenyl)anilino)dibenzothiophen-2-yl] trifluoromethanesulfonate

C49H33F3N2O3S3 — CID 142310292

IUPAC[4-[N-(6,7-dihydrodibenzothiophen-4-yl)anilino]-8-(N-(3-phenylphenyl)anilino)dibenzothiophen-2-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cc(N(c2ccccc2)c2cccc3c4c(sc23)CCC=C4)c2sc3ccc(N(c4ccccc4)c4cccc(-c5ccccc5)c4)cc3c2c1)C(F)(F)F
InChIInChI=1S/C49H33F3N2O3S3/c50-49(51,52)60(55,56)57-38-30-42-41-29-37(53(34-17-6-2-7-18-34)36-21-12-16-33(28-36)32-14-4-1-5-15-32)26-27-46(41)59-48(42)44(31-38)54(35-19-8-3-9-20-35)43-24-13-23-40-39-22-10-11-25-45(39)58-47(40)43/h1-10,12-24,26-31H,11,25H2
InChIKeyMUBFIWRUSQZTET-UHFFFAOYSA-N
MW851.01 g/mol
LogP15.06
Rot. Bonds9

About [4-[N-(6,7-dihydrodibenzothiophen-4-yl)anilino]-8-(N-(3-phenylphenyl)anilino)dibenzothiophen-2-yl] trifluoromethanesulfonate

[4-[N-(6,7-dihydrodibenzothiophen-4-yl)anilino]-8-(N-(3-phenylphenyl)anilino)dibenzothiophen-2-yl] trifluoromethanesulfonate (PubChem CID 142310292) has the molecular formula C49H33F3N2O3S3 and a molecular weight of 851.01 g/mol. Its IUPAC name is [4-[N-(6,7-dihydrodibenzothiophen-4-yl)anilino]-8-(N-(3-phenylphenyl)anilino)dibenzothiophen-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-[N-(6,7-dihydrodibenzothiophen-4-yl)anilino]-8-(N-(3-phenylphenyl)anilino)dibenzothiophen-2-yl] trifluoromethanesulfonate
PubChem CID142310292
Molecular FormulaC49H33F3N2O3S3
Molecular Weight851.01 g/mol
Exact Mass850.16
IUPAC Name[4-[N-(6,7-dihydrodibenzothiophen-4-yl)anilino]-8-(N-(3-phenylphenyl)anilino)dibenzothiophen-2-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cc(N(c2ccccc2)c2cccc3c4c(sc23)CCC=C4)c2sc3ccc(N(c4ccccc4)c4cccc(-c5ccccc5)c4)cc3c2c1)C(F)(F)F
InChIInChI=1S/C49H33F3N2O3S3/c50-49(51,52)60(55,56)57-38-30-42-41-29-37(53(34-17-6-2-7-18-34)36-21-12-16-33(28-36)32-14-4-1-5-15-32)26-27-46(41)59-48(42)44(31-38)54(35-19-8-3-9-20-35)43-24-13-23-40-39-22-10-11-25-45(39)58-47(40)43/h1-10,12-24,26-31H,11,25H2
InChIKeyMUBFIWRUSQZTET-UHFFFAOYSA-N
XLogP15.06
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500851.01
LogP ≤ 515.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze [4-[N-(6,7-dihydrodibenzothiophen-4-yl)anilino]-8-(N-(3-phenylphenyl)anilino)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 [4-[N-(6,7-dihydrodibenzothiophen-4-yl)anilino]-8-(N-(3-phenylphenyl)anilino)dibenzothiophen-2-yl] trifluoromethanesulfonate?
The IUPAC name of [4-[N-(6,7-dihydrodibenzothiophen-4-yl)anilino]-8-(N-(3-phenylphenyl)anilino)dibenzothiophen-2-yl] trifluoromethanesulfonate (CID 142310292) is [4-[N-(6,7-dihydrodibenzothiophen-4-yl)anilino]-8-(N-(3-phenylphenyl)anilino)dibenzothiophen-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [4-[N-(6,7-dihydrodibenzothiophen-4-yl)anilino]-8-(N-(3-phenylphenyl)anilino)dibenzothiophen-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [4-[N-(6,7-dihydrodibenzothiophen-4-yl)anilino]-8-(N-(3-phenylphenyl)anilino)dibenzothiophen-2-yl] trifluoromethanesulfonate is O=S(=O)(Oc1cc(N(c2ccccc2)c2cccc3c4c(sc23)CCC=C4)c2sc3ccc(N(c4ccccc4)c4cccc(-c5ccccc5)c4)cc3c2c1)C(F)(F)F.
What is the InChIKey of [4-[N-(6,7-dihydrodibenzothiophen-4-yl)anilino]-8-(N-(3-phenylphenyl)anilino)dibenzothiophen-2-yl] trifluoromethanesulfonate?
The InChIKey is MUBFIWRUSQZTET-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H33F3N2O3S3/c50-49(51,52)60(55,56)57-38-30-42-41-29-37(53(34-17-6-2-7-18-34)36-21-12-16-33(28-36)32-14-4-1-5-15-32)26-27-46(41)59-48(42)44(31-38)54(35-19-8-3-9-20-35)43-24-13-23-40-39-22-10-11-25-45(39)58-47(40)43/h1-10,12-24,26-31H,11,25H2.
What are the key properties of [4-[N-(6,7-dihydrodibenzothiophen-4-yl)anilino]-8-(N-(3-phenylphenyl)anilino)dibenzothiophen-2-yl] trifluoromethanesulfonate?
[4-[N-(6,7-dihydrodibenzothiophen-4-yl)anilino]-8-(N-(3-phenylphenyl)anilino)dibenzothiophen-2-yl] trifluoromethanesulfonate has a molecular weight of 851.01 g/mol, XLogP of 15.06, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[N-(6,7-dihydrodibenzothiophen-4-yl)anilino]-8-(N-(3-phenylphenyl)anilino)dibenzothiophen-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 142310292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).