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

C37H22F3NO4S2 — CID 153311604

IUPAC[8-dibenzofuran-2-yl-4-(N-phenylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cc(N(c2ccccc2)c2ccccc2)c2sc3ccc(-c4ccc5oc6ccccc6c5c4)cc3c2c1)C(F)(F)F
InChIInChI=1S/C37H22F3NO4S2/c38-37(39,40)47(42,43)45-27-21-31-30-20-24(23-15-17-34-29(19-23)28-13-7-8-14-33(28)44-34)16-18-35(30)46-36(31)32(22-27)41(25-9-3-1-4-10-25)26-11-5-2-6-12-26/h1-22H
InChIKeyCYJINUSQDYMCPN-UHFFFAOYSA-N
MW665.71 g/mol
LogP11.32
Rot. Bonds6

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

[8-dibenzofuran-2-yl-4-(N-phenylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate (PubChem CID 153311604) has the molecular formula C37H22F3NO4S2 and a molecular weight of 665.71 g/mol. Its IUPAC name is [8-dibenzofuran-2-yl-4-(N-phenylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[8-dibenzofuran-2-yl-4-(N-phenylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate
PubChem CID153311604
Molecular FormulaC37H22F3NO4S2
Molecular Weight665.71 g/mol
Exact Mass665.09
IUPAC Name[8-dibenzofuran-2-yl-4-(N-phenylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cc(N(c2ccccc2)c2ccccc2)c2sc3ccc(-c4ccc5oc6ccccc6c5c4)cc3c2c1)C(F)(F)F
InChIInChI=1S/C37H22F3NO4S2/c38-37(39,40)47(42,43)45-27-21-31-30-20-24(23-15-17-34-29(19-23)28-13-7-8-14-33(28)44-34)16-18-35(30)46-36(31)32(22-27)41(25-9-3-1-4-10-25)26-11-5-2-6-12-26/h1-22H
InChIKeyCYJINUSQDYMCPN-UHFFFAOYSA-N
XLogP11.32
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.71
LogP ≤ 511.32
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'}

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Frequently Asked Questions

What is the IUPAC name of [8-dibenzofuran-2-yl-4-(N-phenylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate?
The IUPAC name of [8-dibenzofuran-2-yl-4-(N-phenylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate (CID 153311604) is [8-dibenzofuran-2-yl-4-(N-phenylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [8-dibenzofuran-2-yl-4-(N-phenylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [8-dibenzofuran-2-yl-4-(N-phenylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate is O=S(=O)(Oc1cc(N(c2ccccc2)c2ccccc2)c2sc3ccc(-c4ccc5oc6ccccc6c5c4)cc3c2c1)C(F)(F)F.
What is the InChIKey of [8-dibenzofuran-2-yl-4-(N-phenylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate?
The InChIKey is CYJINUSQDYMCPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H22F3NO4S2/c38-37(39,40)47(42,43)45-27-21-31-30-20-24(23-15-17-34-29(19-23)28-13-7-8-14-33(28)44-34)16-18-35(30)46-36(31)32(22-27)41(25-9-3-1-4-10-25)26-11-5-2-6-12-26/h1-22H.
What are the key properties of [8-dibenzofuran-2-yl-4-(N-phenylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate?
[8-dibenzofuran-2-yl-4-(N-phenylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate has a molecular weight of 665.71 g/mol, XLogP of 11.32, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [8-dibenzofuran-2-yl-4-(N-phenylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 153311604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).