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

C43H24F3NO4S3 — CID 153311633

IUPAC[8-dibenzofuran-2-yl-4-(N-dibenzothiophen-2-ylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cc(N(c2ccccc2)c2ccc3sc4ccccc4c3c2)c2sc3ccc(-c4ccc5oc6ccccc6c5c4)cc3c2c1)C(F)(F)F
InChIInChI=1S/C43H24F3NO4S3/c44-43(45,46)54(48,49)51-29-23-35-33-21-26(25-14-17-38-32(20-25)30-10-4-6-12-37(30)50-38)15-18-41(33)53-42(35)36(24-29)47(27-8-2-1-3-9-27)28-16-19-40-34(22-28)31-11-5-7-13-39(31)52-40/h1-24H
InChIKeyFOBNMTZIGOWBCM-UHFFFAOYSA-N
MW771.86 g/mol
LogP13.69
Rot. Bonds6

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

[8-dibenzofuran-2-yl-4-(N-dibenzothiophen-2-ylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate (PubChem CID 153311633) has the molecular formula C43H24F3NO4S3 and a molecular weight of 771.86 g/mol. Its IUPAC name is [8-dibenzofuran-2-yl-4-(N-dibenzothiophen-2-ylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[8-dibenzofuran-2-yl-4-(N-dibenzothiophen-2-ylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate
PubChem CID153311633
Molecular FormulaC43H24F3NO4S3
Molecular Weight771.86 g/mol
Exact Mass771.08
IUPAC Name[8-dibenzofuran-2-yl-4-(N-dibenzothiophen-2-ylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cc(N(c2ccccc2)c2ccc3sc4ccccc4c3c2)c2sc3ccc(-c4ccc5oc6ccccc6c5c4)cc3c2c1)C(F)(F)F
InChIInChI=1S/C43H24F3NO4S3/c44-43(45,46)54(48,49)51-29-23-35-33-21-26(25-14-17-38-32(20-25)30-10-4-6-12-37(30)50-38)15-18-41(33)53-42(35)36(24-29)47(27-8-2-1-3-9-27)28-16-19-40-34(22-28)31-11-5-7-13-39(31)52-40/h1-24H
InChIKeyFOBNMTZIGOWBCM-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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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
4-[9-[2-(N-(3-fluorophenyl)anilino)dibenzothiophen-4-yl]dibenzofuran-2-yl]-N-phenyl-N-(2-phenylphenyl)dibenzothiophen-2-amine
CID 146639002
[4-(N-dibenzothiophen-2-ylanilino)-8-naphtho[2,3-b][1]benzothiol-1-yldibenzofuran-2-yl] trifluoromethanesulfonate
CID 153311562
[8-dibenzothiophen-2-yl-4-(N-dibenzothiophen-3-ylanilino)dibenzofuran-2-yl] trifluoromethanesulfonate
CID 153311565
[4-[Di(dibenzothiophen-2-yl)amino]-8-(12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-4-yl)dibenzofuran-2-yl] trifluoromethanesulfonate
CID 153311566
[4-[Di(dibenzothiophen-2-yl)amino]-8-(12-oxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)dibenzofuran-2-yl] trifluoromethanesulfonate
CID 153311578
[4-(N-dibenzofuran-2-ylanilino)-8-dibenzothiophen-1-yldibenzothiophen-2-yl] trifluoromethanesulfonate
CID 153311583
[8-dibenzothiophen-2-yl-4-(N-dibenzothiophen-2-ylanilino)dibenzofuran-2-yl] trifluoromethanesulfonate
CID 153311600
[8-dibenzofuran-2-yl-4-(N-phenylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate
CID 153311604

Frequently Asked Questions

What is the IUPAC name of [8-dibenzofuran-2-yl-4-(N-dibenzothiophen-2-ylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate?
The IUPAC name of [8-dibenzofuran-2-yl-4-(N-dibenzothiophen-2-ylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate (CID 153311633) is [8-dibenzofuran-2-yl-4-(N-dibenzothiophen-2-ylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [8-dibenzofuran-2-yl-4-(N-dibenzothiophen-2-ylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [8-dibenzofuran-2-yl-4-(N-dibenzothiophen-2-ylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate is O=S(=O)(Oc1cc(N(c2ccccc2)c2ccc3sc4ccccc4c3c2)c2sc3ccc(-c4ccc5oc6ccccc6c5c4)cc3c2c1)C(F)(F)F.
What is the InChIKey of [8-dibenzofuran-2-yl-4-(N-dibenzothiophen-2-ylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate?
The InChIKey is FOBNMTZIGOWBCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H24F3NO4S3/c44-43(45,46)54(48,49)51-29-23-35-33-21-26(25-14-17-38-32(20-25)30-10-4-6-12-37(30)50-38)15-18-41(33)53-42(35)36(24-29)47(27-8-2-1-3-9-27)28-16-19-40-34(22-28)31-11-5-7-13-39(31)52-40/h1-24H.
What are the key properties of [8-dibenzofuran-2-yl-4-(N-dibenzothiophen-2-ylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate?
[8-dibenzofuran-2-yl-4-(N-dibenzothiophen-2-ylanilino)dibenzothiophen-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 [8-dibenzofuran-2-yl-4-(N-dibenzothiophen-2-ylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 153311633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).