[4-(N-dibenzothiophen-3-ylanilino)-8-[4-(N-dibenzothiophen-2-ylanilino)phenyl]dibenzothiophen-2-yl] trifluoromethanesulfonate

C55H33F3N2O3S4 — CID 157071880

IUPAC[4-(N-dibenzothiophen-3-ylanilino)-8-[4-(N-dibenzothiophen-2-ylanilino)phenyl]dibenzothiophen-2-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cc(N(c2ccccc2)c2ccc3c(c2)sc2ccccc23)c2sc3ccc(-c4ccc(N(c5ccccc5)c5ccc6sc7ccccc7c6c5)cc4)cc3c2c1)C(F)(F)F
InChIInChI=1S/C55H33F3N2O3S4/c56-55(57,58)67(61,62)63-41-32-47-45-29-35(34-19-22-38(23-20-34)59(36-11-3-1-4-12-36)39-25-28-51-46(30-39)43-16-8-10-18-50(43)64-51)21-27-52(45)66-54(47)48(33-41)60(37-13-5-2-6-14-37)40-24-26-44-42-15-7-9-17-49(42)65-53(44)31-40/h1-33H
InChIKeyLEGWZNWXEGNWMC-UHFFFAOYSA-N
MW955.14 g/mol
LogP17.63
Rot. Bonds9

About [4-(N-dibenzothiophen-3-ylanilino)-8-[4-(N-dibenzothiophen-2-ylanilino)phenyl]dibenzothiophen-2-yl] trifluoromethanesulfonate

[4-(N-dibenzothiophen-3-ylanilino)-8-[4-(N-dibenzothiophen-2-ylanilino)phenyl]dibenzothiophen-2-yl] trifluoromethanesulfonate (PubChem CID 157071880) has the molecular formula C55H33F3N2O3S4 and a molecular weight of 955.14 g/mol. Its IUPAC name is [4-(N-dibenzothiophen-3-ylanilino)-8-[4-(N-dibenzothiophen-2-ylanilino)phenyl]dibenzothiophen-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-(N-dibenzothiophen-3-ylanilino)-8-[4-(N-dibenzothiophen-2-ylanilino)phenyl]dibenzothiophen-2-yl] trifluoromethanesulfonate
PubChem CID157071880
Molecular FormulaC55H33F3N2O3S4
Molecular Weight955.14 g/mol
Exact Mass954.13
IUPAC Name[4-(N-dibenzothiophen-3-ylanilino)-8-[4-(N-dibenzothiophen-2-ylanilino)phenyl]dibenzothiophen-2-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cc(N(c2ccccc2)c2ccc3c(c2)sc2ccccc23)c2sc3ccc(-c4ccc(N(c5ccccc5)c5ccc6sc7ccccc7c6c5)cc4)cc3c2c1)C(F)(F)F
InChIInChI=1S/C55H33F3N2O3S4/c56-55(57,58)67(61,62)63-41-32-47-45-29-35(34-19-22-38(23-20-34)59(36-11-3-1-4-12-36)39-25-28-51-46(30-39)43-16-8-10-18-50(43)64-51)21-27-52(45)66-54(47)48(33-41)60(37-13-5-2-6-14-37)40-24-26-44-42-15-7-9-17-49(42)65-53(44)31-40/h1-33H
InChIKeyLEGWZNWXEGNWMC-UHFFFAOYSA-N
XLogP17.63
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500955.14
LogP ≤ 517.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-[dibenzothiophen-2-yl(dibenzothiophen-3-yl)amino]-8-(9,9-dimethylfluoren-3-yl)dibenzothiophen-2-yl] trifluoromethanesulfonate
CID 159461814
[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
[8-dibenzothiophen-4-yl-4-(N-dibenzothiophen-2-ylanilino)dibenzofuran-2-yl] trifluoromethanesulfonate
CID 153311647
[4-(N-phenylanilino)-7-(N-(9-phenylcarbazol-4-yl)anilino)dibenzothiophen-2-yl] trifluoromethanesulfonate
CID 162473489
[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
[2-[dibenzothiophen-3-yl-(4-phenylnaphthalen-1-yl)amino]-6-(N-phenylanilino)phenyl] trifluoromethanesulfonate
CID 122634230
[4-(N-phenylanilino)-8-(9-phenylcarbazol-1-yl)dibenzothiophen-2-yl] trifluoromethanesulfonate
CID 153311683
8-dibenzothiophen-3-yl-N-phenyl-N-(4-phenylphenyl)dibenzothiophen-2-amine
CID 90076252
N-dibenzothiophen-2-yl-N-(4-phenylphenyl)-[1]benzothiolo[3,2-b][1]benzothiol-2-amine
CID 155135337
7-N-dibenzothiophen-3-yl-2-N,2-N-diphenyl-7-N-[4-[3-(N-phenylanilino)phenyl]phenyl]dibenzothiophene-2,7-diamine
CID 131979873
2-N,2-N,4-N,4-N,7-N-pentakis-phenyl-7-N-(4-phenylphenyl)dibenzothiophene-2,4,7-triamine
CID 160948013
[3-[dibenzothiophen-3-yl(naphthalen-1-yl)amino]-4-(N-phenylanilino)phenyl] trifluoromethanesulfonate
CID 122634233

Frequently Asked Questions

What is the IUPAC name of [4-(N-dibenzothiophen-3-ylanilino)-8-[4-(N-dibenzothiophen-2-ylanilino)phenyl]dibenzothiophen-2-yl] trifluoromethanesulfonate?
The IUPAC name of [4-(N-dibenzothiophen-3-ylanilino)-8-[4-(N-dibenzothiophen-2-ylanilino)phenyl]dibenzothiophen-2-yl] trifluoromethanesulfonate (CID 157071880) is [4-(N-dibenzothiophen-3-ylanilino)-8-[4-(N-dibenzothiophen-2-ylanilino)phenyl]dibenzothiophen-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [4-(N-dibenzothiophen-3-ylanilino)-8-[4-(N-dibenzothiophen-2-ylanilino)phenyl]dibenzothiophen-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [4-(N-dibenzothiophen-3-ylanilino)-8-[4-(N-dibenzothiophen-2-ylanilino)phenyl]dibenzothiophen-2-yl] trifluoromethanesulfonate is O=S(=O)(Oc1cc(N(c2ccccc2)c2ccc3c(c2)sc2ccccc23)c2sc3ccc(-c4ccc(N(c5ccccc5)c5ccc6sc7ccccc7c6c5)cc4)cc3c2c1)C(F)(F)F.
What is the InChIKey of [4-(N-dibenzothiophen-3-ylanilino)-8-[4-(N-dibenzothiophen-2-ylanilino)phenyl]dibenzothiophen-2-yl] trifluoromethanesulfonate?
The InChIKey is LEGWZNWXEGNWMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H33F3N2O3S4/c56-55(57,58)67(61,62)63-41-32-47-45-29-35(34-19-22-38(23-20-34)59(36-11-3-1-4-12-36)39-25-28-51-46(30-39)43-16-8-10-18-50(43)64-51)21-27-52(45)66-54(47)48(33-41)60(37-13-5-2-6-14-37)40-24-26-44-42-15-7-9-17-49(42)65-53(44)31-40/h1-33H.
What are the key properties of [4-(N-dibenzothiophen-3-ylanilino)-8-[4-(N-dibenzothiophen-2-ylanilino)phenyl]dibenzothiophen-2-yl] trifluoromethanesulfonate?
[4-(N-dibenzothiophen-3-ylanilino)-8-[4-(N-dibenzothiophen-2-ylanilino)phenyl]dibenzothiophen-2-yl] trifluoromethanesulfonate has a molecular weight of 955.14 g/mol, XLogP of 17.63, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(N-dibenzothiophen-3-ylanilino)-8-[4-(N-dibenzothiophen-2-ylanilino)phenyl]dibenzothiophen-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 157071880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).