[5-(N-dibenzothiophen-2-ylanilino)-2-(N-dibenzothiophen-2-yl-3-phenylanilino)phenyl] trifluoromethanesulfonate

C49H31F3N2O3S3 — CID 122634299

IUPAC[5-(N-dibenzothiophen-2-ylanilino)-2-(N-dibenzothiophen-2-yl-3-phenylanilino)phenyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cc(N(c2ccccc2)c2ccc3sc4ccccc4c3c2)ccc1N(c1cccc(-c2ccccc2)c1)c1ccc2sc3ccccc3c2c1)C(F)(F)F
InChIInChI=1S/C49H31F3N2O3S3/c50-49(51,52)60(55,56)57-44-31-38(53(34-15-5-2-6-16-34)36-23-26-47-41(29-36)39-18-7-9-20-45(39)58-47)22-25-43(44)54(35-17-11-14-33(28-35)32-12-3-1-4-13-32)37-24-27-48-42(30-37)40-19-8-10-21-46(40)59-48/h1-31H
InChIKeyGGPOOFPXWCTOCK-UHFFFAOYSA-N
MW848.99 g/mol
LogP15.26
Rot. Bonds9

About [5-(N-dibenzothiophen-2-ylanilino)-2-(N-dibenzothiophen-2-yl-3-phenylanilino)phenyl] trifluoromethanesulfonate

[5-(N-dibenzothiophen-2-ylanilino)-2-(N-dibenzothiophen-2-yl-3-phenylanilino)phenyl] trifluoromethanesulfonate (PubChem CID 122634299) has the molecular formula C49H31F3N2O3S3 and a molecular weight of 848.99 g/mol. Its IUPAC name is [5-(N-dibenzothiophen-2-ylanilino)-2-(N-dibenzothiophen-2-yl-3-phenylanilino)phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[5-(N-dibenzothiophen-2-ylanilino)-2-(N-dibenzothiophen-2-yl-3-phenylanilino)phenyl] trifluoromethanesulfonate
PubChem CID122634299
Molecular FormulaC49H31F3N2O3S3
Molecular Weight848.99 g/mol
Exact Mass848.14
IUPAC Name[5-(N-dibenzothiophen-2-ylanilino)-2-(N-dibenzothiophen-2-yl-3-phenylanilino)phenyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cc(N(c2ccccc2)c2ccc3sc4ccccc4c3c2)ccc1N(c1cccc(-c2ccccc2)c1)c1ccc2sc3ccccc3c2c1)C(F)(F)F
InChIInChI=1S/C49H31F3N2O3S3/c50-49(51,52)60(55,56)57-44-31-38(53(34-15-5-2-6-16-34)36-23-26-47-41(29-36)39-18-7-9-20-45(39)58-47)22-25-43(44)54(35-17-11-14-33(28-35)32-12-3-1-4-13-32)37-24-27-48-42(30-37)40-19-8-10-21-46(40)59-48/h1-31H
InChIKeyGGPOOFPXWCTOCK-UHFFFAOYSA-N
XLogP15.26
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500848.99
LogP ≤ 515.26
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'}

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Frequently Asked Questions

What is the IUPAC name of [5-(N-dibenzothiophen-2-ylanilino)-2-(N-dibenzothiophen-2-yl-3-phenylanilino)phenyl] trifluoromethanesulfonate?
The IUPAC name of [5-(N-dibenzothiophen-2-ylanilino)-2-(N-dibenzothiophen-2-yl-3-phenylanilino)phenyl] trifluoromethanesulfonate (CID 122634299) is [5-(N-dibenzothiophen-2-ylanilino)-2-(N-dibenzothiophen-2-yl-3-phenylanilino)phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [5-(N-dibenzothiophen-2-ylanilino)-2-(N-dibenzothiophen-2-yl-3-phenylanilino)phenyl] trifluoromethanesulfonate?
The canonical SMILES for [5-(N-dibenzothiophen-2-ylanilino)-2-(N-dibenzothiophen-2-yl-3-phenylanilino)phenyl] trifluoromethanesulfonate is O=S(=O)(Oc1cc(N(c2ccccc2)c2ccc3sc4ccccc4c3c2)ccc1N(c1cccc(-c2ccccc2)c1)c1ccc2sc3ccccc3c2c1)C(F)(F)F.
What is the InChIKey of [5-(N-dibenzothiophen-2-ylanilino)-2-(N-dibenzothiophen-2-yl-3-phenylanilino)phenyl] trifluoromethanesulfonate?
The InChIKey is GGPOOFPXWCTOCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H31F3N2O3S3/c50-49(51,52)60(55,56)57-44-31-38(53(34-15-5-2-6-16-34)36-23-26-47-41(29-36)39-18-7-9-20-45(39)58-47)22-25-43(44)54(35-17-11-14-33(28-35)32-12-3-1-4-13-32)37-24-27-48-42(30-37)40-19-8-10-21-46(40)59-48/h1-31H.
What are the key properties of [5-(N-dibenzothiophen-2-ylanilino)-2-(N-dibenzothiophen-2-yl-3-phenylanilino)phenyl] trifluoromethanesulfonate?
[5-(N-dibenzothiophen-2-ylanilino)-2-(N-dibenzothiophen-2-yl-3-phenylanilino)phenyl] trifluoromethanesulfonate has a molecular weight of 848.99 g/mol, XLogP of 15.26, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(N-dibenzothiophen-2-ylanilino)-2-(N-dibenzothiophen-2-yl-3-phenylanilino)phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 122634299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).