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

C43H24F3NO4S3 — CID 153311647

IUPAC[8-dibenzothiophen-4-yl-4-(N-dibenzothiophen-2-ylanilino)dibenzofuran-2-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cc(N(c2ccccc2)c2ccc3sc4ccccc4c3c2)c2oc3ccc(-c4cccc5c4sc4ccccc45)cc3c2c1)C(F)(F)F
InChIInChI=1S/C43H24F3NO4S3/c44-43(45,46)54(48,49)51-28-23-35-33-21-25(29-13-8-14-32-30-11-4-7-16-39(30)53-42(29)32)17-19-37(33)50-41(35)36(24-28)47(26-9-2-1-3-10-26)27-18-20-40-34(22-27)31-12-5-6-15-38(31)52-40/h1-24H
InChIKeyKCBBSXQXCDNCFK-UHFFFAOYSA-N
MW771.86 g/mol
LogP13.69
Rot. Bonds6

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

[8-dibenzothiophen-4-yl-4-(N-dibenzothiophen-2-ylanilino)dibenzofuran-2-yl] trifluoromethanesulfonate (PubChem CID 153311647) has the molecular formula C43H24F3NO4S3 and a molecular weight of 771.86 g/mol. Its IUPAC name is [8-dibenzothiophen-4-yl-4-(N-dibenzothiophen-2-ylanilino)dibenzofuran-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[8-dibenzothiophen-4-yl-4-(N-dibenzothiophen-2-ylanilino)dibenzofuran-2-yl] trifluoromethanesulfonate
PubChem CID153311647
Molecular FormulaC43H24F3NO4S3
Molecular Weight771.86 g/mol
Exact Mass771.08
IUPAC Name[8-dibenzothiophen-4-yl-4-(N-dibenzothiophen-2-ylanilino)dibenzofuran-2-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cc(N(c2ccccc2)c2ccc3sc4ccccc4c3c2)c2oc3ccc(-c4cccc5c4sc4ccccc45)cc3c2c1)C(F)(F)F
InChIInChI=1S/C43H24F3NO4S3/c44-43(45,46)54(48,49)51-28-23-35-33-21-25(29-13-8-14-32-30-11-4-7-16-39(30)53-42(29)32)17-19-37(33)50-41(35)36(24-28)47(26-9-2-1-3-10-26)27-18-20-40-34(22-27)31-12-5-6-15-38(31)52-40/h1-24H
InChIKeyKCBBSXQXCDNCFK-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

[4-(N-dibenzofuran-2-ylanilino)-8-dibenzothiophen-1-yldibenzothiophen-2-yl] trifluoromethanesulfonate;[4-(N-dibenzofuran-3-ylanilino)-8-dibenzothiophen-1-yldibenzothiophen-2-yl] trifluoromethanesulfonate;[8-dibenzothiophen-1-yl-4-(N-dibenzothiophen-2-ylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate;[8-dibenzothiophen-1-yl-4-(N-dibenzothiophen-3-ylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate
CID 157306583
[4-(N-dibenzothiophen-3-ylanilino)-8-[4-(N-dibenzothiophen-2-ylanilino)phenyl]dibenzothiophen-2-yl] trifluoromethanesulfonate
CID 157071880
[8-naphtho[1,2-b][1]benzothiol-7-yl-4-(N-(9-phenylcarbazol-2-yl)anilino)dibenzofuran-2-yl] trifluoromethanesulfonate
CID 153311598
[4-(N-dibenzofuran-3-ylanilino)-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-20-yl)dibenzothiophen-2-yl] trifluoromethanesulfonate
CID 153311659
[4-[dibenzothiophen-2-yl(dibenzothiophen-3-yl)amino]-8-(9,9-dimethylfluoren-3-yl)dibenzothiophen-2-yl] trifluoromethanesulfonate
CID 159461814
[8-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-19-yl)-4-(N-(9-phenylcarbazol-3-yl)anilino)dibenzofuran-2-yl] trifluoromethanesulfonate
CID 153311612
1-N-dibenzofuran-2-yl-3-N-dibenzothiophen-2-yl-5-N-(4-dibenzothiophen-4-ylphenyl)-1-N,3-N,5-N-triphenylbenzene-1,3,5-triamine
CID 118605120
N-dibenzothiophen-2-yl-N-(4-dibenzothiophen-4-ylphenyl)-6-phenyldibenzofuran-4-amine
CID 167396254
N-(4-dibenzofuran-4-ylphenyl)-N-naphthalen-1-yldibenzofuran-4-amine;N-(4-dibenzothiophen-4-ylphenyl)-N-naphthalen-1-yldibenzofuran-2-amine;N-(4-dibenzothiophen-4-ylphenyl)-N-naphthalen-1-yldibenzothiophen-2-amine
CID 161104445
N-(4-dibenzofuran-2-ylphenyl)-3-dibenzothiophen-2-yl-N-(4-dibenzothiophen-4-ylphenyl)aniline
CID 118428274
[4-(N-phenylanilino)-8-(9-phenylcarbazol-1-yl)dibenzothiophen-2-yl] trifluoromethanesulfonate
CID 153311683
N-(4-dibenzofuran-2-ylphenyl)-3-dibenzothiophen-4-yl-N-[4-(4-phenylphenyl)phenyl]aniline
CID 118428221

Frequently Asked Questions

What is the IUPAC name of [8-dibenzothiophen-4-yl-4-(N-dibenzothiophen-2-ylanilino)dibenzofuran-2-yl] trifluoromethanesulfonate?
The IUPAC name of [8-dibenzothiophen-4-yl-4-(N-dibenzothiophen-2-ylanilino)dibenzofuran-2-yl] trifluoromethanesulfonate (CID 153311647) is [8-dibenzothiophen-4-yl-4-(N-dibenzothiophen-2-ylanilino)dibenzofuran-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [8-dibenzothiophen-4-yl-4-(N-dibenzothiophen-2-ylanilino)dibenzofuran-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [8-dibenzothiophen-4-yl-4-(N-dibenzothiophen-2-ylanilino)dibenzofuran-2-yl] trifluoromethanesulfonate is O=S(=O)(Oc1cc(N(c2ccccc2)c2ccc3sc4ccccc4c3c2)c2oc3ccc(-c4cccc5c4sc4ccccc45)cc3c2c1)C(F)(F)F.
What is the InChIKey of [8-dibenzothiophen-4-yl-4-(N-dibenzothiophen-2-ylanilino)dibenzofuran-2-yl] trifluoromethanesulfonate?
The InChIKey is KCBBSXQXCDNCFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H24F3NO4S3/c44-43(45,46)54(48,49)51-28-23-35-33-21-25(29-13-8-14-32-30-11-4-7-16-39(30)53-42(29)32)17-19-37(33)50-41(35)36(24-28)47(26-9-2-1-3-10-26)27-18-20-40-34(22-27)31-12-5-6-15-38(31)52-40/h1-24H.
What are the key properties of [8-dibenzothiophen-4-yl-4-(N-dibenzothiophen-2-ylanilino)dibenzofuran-2-yl] trifluoromethanesulfonate?
[8-dibenzothiophen-4-yl-4-(N-dibenzothiophen-2-ylanilino)dibenzofuran-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-dibenzothiophen-4-yl-4-(N-dibenzothiophen-2-ylanilino)dibenzofuran-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 153311647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).