[4-(N-dibenzofuran-3-ylanilino)-3-(N-dibenzothiophen-3-ylanilino)phenyl] trifluoromethanesulfonate

C43H27F3N2O4S2 — CID 122634247

IUPAC[4-(N-dibenzofuran-3-ylanilino)-3-(N-dibenzothiophen-3-ylanilino)phenyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc(N(c2ccccc2)c2ccc3c(c2)oc2ccccc23)c(N(c2ccccc2)c2ccc3c(c2)sc2ccccc23)c1)C(F)(F)F
InChIInChI=1S/C43H27F3N2O4S2/c44-43(45,46)54(49,50)52-32-21-24-37(47(28-11-3-1-4-12-28)30-19-22-34-33-15-7-9-17-39(33)51-40(34)25-30)38(27-32)48(29-13-5-2-6-14-29)31-20-23-36-35-16-8-10-18-41(35)53-42(36)26-31/h1-27H
InChIKeyIETMWCDNIMYWGO-UHFFFAOYSA-N
MW756.83 g/mol
LogP13.12
Rot. Bonds8

About [4-(N-dibenzofuran-3-ylanilino)-3-(N-dibenzothiophen-3-ylanilino)phenyl] trifluoromethanesulfonate

[4-(N-dibenzofuran-3-ylanilino)-3-(N-dibenzothiophen-3-ylanilino)phenyl] trifluoromethanesulfonate (PubChem CID 122634247) has the molecular formula C43H27F3N2O4S2 and a molecular weight of 756.83 g/mol. Its IUPAC name is [4-(N-dibenzofuran-3-ylanilino)-3-(N-dibenzothiophen-3-ylanilino)phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-(N-dibenzofuran-3-ylanilino)-3-(N-dibenzothiophen-3-ylanilino)phenyl] trifluoromethanesulfonate
PubChem CID122634247
Molecular FormulaC43H27F3N2O4S2
Molecular Weight756.83 g/mol
Exact Mass756.14
IUPAC Name[4-(N-dibenzofuran-3-ylanilino)-3-(N-dibenzothiophen-3-ylanilino)phenyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc(N(c2ccccc2)c2ccc3c(c2)oc2ccccc23)c(N(c2ccccc2)c2ccc3c(c2)sc2ccccc23)c1)C(F)(F)F
InChIInChI=1S/C43H27F3N2O4S2/c44-43(45,46)54(49,50)52-32-21-24-37(47(28-11-3-1-4-12-28)30-19-22-34-33-15-7-9-17-39(33)51-40(34)25-30)38(27-32)48(29-13-5-2-6-14-29)31-20-23-36-35-16-8-10-18-41(35)53-42(36)26-31/h1-27H
InChIKeyIETMWCDNIMYWGO-UHFFFAOYSA-N
XLogP13.12
TPSA62.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.83
LogP ≤ 513.12
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 [4-(N-dibenzofuran-3-ylanilino)-3-(N-dibenzothiophen-3-ylanilino)phenyl] trifluoromethanesulfonate?
The IUPAC name of [4-(N-dibenzofuran-3-ylanilino)-3-(N-dibenzothiophen-3-ylanilino)phenyl] trifluoromethanesulfonate (CID 122634247) is [4-(N-dibenzofuran-3-ylanilino)-3-(N-dibenzothiophen-3-ylanilino)phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-(N-dibenzofuran-3-ylanilino)-3-(N-dibenzothiophen-3-ylanilino)phenyl] trifluoromethanesulfonate?
The canonical SMILES for [4-(N-dibenzofuran-3-ylanilino)-3-(N-dibenzothiophen-3-ylanilino)phenyl] trifluoromethanesulfonate is O=S(=O)(Oc1ccc(N(c2ccccc2)c2ccc3c(c2)oc2ccccc23)c(N(c2ccccc2)c2ccc3c(c2)sc2ccccc23)c1)C(F)(F)F.
What is the InChIKey of [4-(N-dibenzofuran-3-ylanilino)-3-(N-dibenzothiophen-3-ylanilino)phenyl] trifluoromethanesulfonate?
The InChIKey is IETMWCDNIMYWGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H27F3N2O4S2/c44-43(45,46)54(49,50)52-32-21-24-37(47(28-11-3-1-4-12-28)30-19-22-34-33-15-7-9-17-39(33)51-40(34)25-30)38(27-32)48(29-13-5-2-6-14-29)31-20-23-36-35-16-8-10-18-41(35)53-42(36)26-31/h1-27H.
What are the key properties of [4-(N-dibenzofuran-3-ylanilino)-3-(N-dibenzothiophen-3-ylanilino)phenyl] trifluoromethanesulfonate?
[4-(N-dibenzofuran-3-ylanilino)-3-(N-dibenzothiophen-3-ylanilino)phenyl] trifluoromethanesulfonate has a molecular weight of 756.83 g/mol, XLogP of 13.12, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(N-dibenzofuran-3-ylanilino)-3-(N-dibenzothiophen-3-ylanilino)phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 122634247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).