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

C37H22F3NO4S2 — CID 153311624

IUPAC[8-dibenzofuran-1-yl-4-(N-phenylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cc(N(c2ccccc2)c2ccccc2)c2sc3ccc(-c4cccc5oc6ccccc6c45)cc3c2c1)C(F)(F)F
InChIInChI=1S/C37H22F3NO4S2/c38-37(39,40)47(42,43)45-26-21-30-29-20-23(27-15-9-17-33-35(27)28-14-7-8-16-32(28)44-33)18-19-34(29)46-36(30)31(22-26)41(24-10-3-1-4-11-24)25-12-5-2-6-13-25/h1-22H
InChIKeyBTBWBIMYYAKYHP-UHFFFAOYSA-N
MW665.71 g/mol
LogP11.32
Rot. Bonds6

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

[8-dibenzofuran-1-yl-4-(N-phenylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate (PubChem CID 153311624) has the molecular formula C37H22F3NO4S2 and a molecular weight of 665.71 g/mol. Its IUPAC name is [8-dibenzofuran-1-yl-4-(N-phenylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[8-dibenzofuran-1-yl-4-(N-phenylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate
PubChem CID153311624
Molecular FormulaC37H22F3NO4S2
Molecular Weight665.71 g/mol
Exact Mass665.09
IUPAC Name[8-dibenzofuran-1-yl-4-(N-phenylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cc(N(c2ccccc2)c2ccccc2)c2sc3ccc(-c4cccc5oc6ccccc6c45)cc3c2c1)C(F)(F)F
InChIInChI=1S/C37H22F3NO4S2/c38-37(39,40)47(42,43)45-26-21-30-29-20-23(27-15-9-17-33-35(27)28-14-7-8-16-32(28)44-33)18-19-34(29)46-36(30)31(22-26)41(24-10-3-1-4-11-24)25-12-5-2-6-13-25/h1-22H
InChIKeyBTBWBIMYYAKYHP-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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Launch Full Analysis

Related Compounds

3-N-(4-fluorophenyl)-3-N-methyl-7-N-(8-methyldibenzothiophen-2-yl)-7-N-phenyldibenzofuran-3,7-diamine
CID 23593211
3-N-methyl-7-N-(8-methyldibenzothiophen-2-yl)-7-N-phenyl-3-N-[4-(trifluoromethyl)phenyl]dibenzofuran-3,7-diamine
CID 23593369
[4-(4-dibenzofuran-4-yl-N-(4-dibenzothiophen-4-ylphenyl)anilino)phenyl] trifluoromethanesulfonate
CID 117976039
[4-[4-(4-dibenzofuran-4-yl-N-(4-dibenzothiophen-4-ylphenyl)anilino)phenyl]phenyl] trifluoromethanesulfonate
CID 117976183
[5-[Dibenzofuran-2-yl(naphthalen-2-yl)amino]-2-[dibenzothiophen-2-yl(naphthalen-2-yl)amino]phenyl] trifluoromethanesulfonate
CID 122634213
buta-1,3-diene;[8-dibenzothiophen-2-yl-4-(N-phenylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate
CID 142310318
[8-dibenzothiophen-2-yl-4-(N-phenylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate
CID 142310319
benzene;[5-[dibenzofuran-2-yl(naphthalen-2-yl)amino]-2-[dibenzothiophen-2-yl(naphthalen-2-yl)amino]phenyl] trifluoromethanesulfonate;ethane;(2Z,4Z)-hepta-2,4-diene
CID 145169940
CID 145169975
CID 145169975
[8-dibenzothiophen-4-yl-4-(N-phenylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate
CID 153311560
[8-dibenzothiophen-2-yl-4-(N-dibenzothiophen-3-ylanilino)dibenzofuran-2-yl] trifluoromethanesulfonate
CID 153311565
[4-(N-dibenzofuran-2-ylanilino)-8-dibenzothiophen-1-yldibenzothiophen-2-yl] trifluoromethanesulfonate
CID 153311583

Frequently Asked Questions

What is the IUPAC name of [8-dibenzofuran-1-yl-4-(N-phenylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate?
The IUPAC name of [8-dibenzofuran-1-yl-4-(N-phenylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate (CID 153311624) is [8-dibenzofuran-1-yl-4-(N-phenylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [8-dibenzofuran-1-yl-4-(N-phenylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [8-dibenzofuran-1-yl-4-(N-phenylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate is O=S(=O)(Oc1cc(N(c2ccccc2)c2ccccc2)c2sc3ccc(-c4cccc5oc6ccccc6c45)cc3c2c1)C(F)(F)F.
What is the InChIKey of [8-dibenzofuran-1-yl-4-(N-phenylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate?
The InChIKey is BTBWBIMYYAKYHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H22F3NO4S2/c38-37(39,40)47(42,43)45-26-21-30-29-20-23(27-15-9-17-33-35(27)28-14-7-8-16-32(28)44-33)18-19-34(29)46-36(30)31(22-26)41(24-10-3-1-4-11-24)25-12-5-2-6-13-25/h1-22H.
What are the key properties of [8-dibenzofuran-1-yl-4-(N-phenylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate?
[8-dibenzofuran-1-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-1-yl-4-(N-phenylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 153311624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).