[4-(N-dibenzofuran-2-ylanilino)-8-dibenzothiophen-1-yldibenzothiophen-2-yl] trifluoromethanesulfonate

C43H24F3NO4S3 — CID 153311583

IUPAC[4-(N-dibenzofuran-2-ylanilino)-8-dibenzothiophen-1-yldibenzothiophen-2-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cc(N(c2ccccc2)c2ccc3oc4ccccc4c3c2)c2sc3ccc(-c4cccc5sc6ccccc6c45)cc3c2c1)C(F)(F)F
InChIInChI=1S/C43H24F3NO4S3/c44-43(45,46)54(48,49)51-28-23-34-33-21-25(29-13-8-16-40-41(29)31-12-5-7-15-38(31)52-40)17-20-39(33)53-42(34)35(24-28)47(26-9-2-1-3-10-26)27-18-19-37-32(22-27)30-11-4-6-14-36(30)50-37/h1-24H
InChIKeyIDGZWLWDISUQJL-UHFFFAOYSA-N
MW771.86 g/mol
LogP13.69
Rot. Bonds6

About [4-(N-dibenzofuran-2-ylanilino)-8-dibenzothiophen-1-yldibenzothiophen-2-yl] trifluoromethanesulfonate

[4-(N-dibenzofuran-2-ylanilino)-8-dibenzothiophen-1-yldibenzothiophen-2-yl] trifluoromethanesulfonate (PubChem CID 153311583) has the molecular formula C43H24F3NO4S3 and a molecular weight of 771.86 g/mol. Its IUPAC name is [4-(N-dibenzofuran-2-ylanilino)-8-dibenzothiophen-1-yldibenzothiophen-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-(N-dibenzofuran-2-ylanilino)-8-dibenzothiophen-1-yldibenzothiophen-2-yl] trifluoromethanesulfonate
PubChem CID153311583
Molecular FormulaC43H24F3NO4S3
Molecular Weight771.86 g/mol
Exact Mass771.08
IUPAC Name[4-(N-dibenzofuran-2-ylanilino)-8-dibenzothiophen-1-yldibenzothiophen-2-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cc(N(c2ccccc2)c2ccc3oc4ccccc4c3c2)c2sc3ccc(-c4cccc5sc6ccccc6c45)cc3c2c1)C(F)(F)F
InChIInChI=1S/C43H24F3NO4S3/c44-43(45,46)54(48,49)51-28-23-34-33-21-25(29-13-8-16-40-41(29)31-12-5-7-15-38(31)52-40)17-20-39(33)53-42(34)35(24-28)47(26-9-2-1-3-10-26)27-18-19-37-32(22-27)30-11-4-6-14-36(30)50-37/h1-24H
InChIKeyIDGZWLWDISUQJL-UHFFFAOYSA-N
XLogP13.69
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.86
LogP ≤ 513.69
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-2-ylanilino)-8-dibenzothiophen-1-yldibenzothiophen-2-yl] trifluoromethanesulfonate?
The IUPAC name of [4-(N-dibenzofuran-2-ylanilino)-8-dibenzothiophen-1-yldibenzothiophen-2-yl] trifluoromethanesulfonate (CID 153311583) is [4-(N-dibenzofuran-2-ylanilino)-8-dibenzothiophen-1-yldibenzothiophen-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [4-(N-dibenzofuran-2-ylanilino)-8-dibenzothiophen-1-yldibenzothiophen-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [4-(N-dibenzofuran-2-ylanilino)-8-dibenzothiophen-1-yldibenzothiophen-2-yl] trifluoromethanesulfonate is O=S(=O)(Oc1cc(N(c2ccccc2)c2ccc3oc4ccccc4c3c2)c2sc3ccc(-c4cccc5sc6ccccc6c45)cc3c2c1)C(F)(F)F.
What is the InChIKey of [4-(N-dibenzofuran-2-ylanilino)-8-dibenzothiophen-1-yldibenzothiophen-2-yl] trifluoromethanesulfonate?
The InChIKey is IDGZWLWDISUQJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H24F3NO4S3/c44-43(45,46)54(48,49)51-28-23-34-33-21-25(29-13-8-16-40-41(29)31-12-5-7-15-38(31)52-40)17-20-39(33)53-42(34)35(24-28)47(26-9-2-1-3-10-26)27-18-19-37-32(22-27)30-11-4-6-14-36(30)50-37/h1-24H.
What are the key properties of [4-(N-dibenzofuran-2-ylanilino)-8-dibenzothiophen-1-yldibenzothiophen-2-yl] trifluoromethanesulfonate?
[4-(N-dibenzofuran-2-ylanilino)-8-dibenzothiophen-1-yldibenzothiophen-2-yl] trifluoromethanesulfonate has a molecular weight of 771.86 g/mol, XLogP of 13.69, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(N-dibenzofuran-2-ylanilino)-8-dibenzothiophen-1-yldibenzothiophen-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 153311583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).