[3-[dibenzothiophen-3-yl(naphthalen-1-yl)amino]-4-(N-phenylanilino)phenyl] trifluoromethanesulfonate

C41H27F3N2O3S2 — CID 122634233

IUPAC[3-[dibenzothiophen-3-yl(naphthalen-1-yl)amino]-4-(N-phenylanilino)phenyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc(N(c2ccccc2)c2ccccc2)c(N(c2ccc3c(c2)sc2ccccc23)c2cccc3ccccc23)c1)C(F)(F)F
InChIInChI=1S/C41H27F3N2O3S2/c42-41(43,44)51(47,48)49-32-23-25-37(45(29-14-3-1-4-15-29)30-16-5-2-6-17-30)38(27-32)46(36-20-11-13-28-12-7-8-18-33(28)36)31-22-24-35-34-19-9-10-21-39(34)50-40(35)26-31/h1-27H
InChIKeyHDGTZNANKYQZFJ-UHFFFAOYSA-N
MW716.81 g/mol
LogP12.38
Rot. Bonds8

About [3-[dibenzothiophen-3-yl(naphthalen-1-yl)amino]-4-(N-phenylanilino)phenyl] trifluoromethanesulfonate

[3-[dibenzothiophen-3-yl(naphthalen-1-yl)amino]-4-(N-phenylanilino)phenyl] trifluoromethanesulfonate (PubChem CID 122634233) has the molecular formula C41H27F3N2O3S2 and a molecular weight of 716.81 g/mol. Its IUPAC name is [3-[dibenzothiophen-3-yl(naphthalen-1-yl)amino]-4-(N-phenylanilino)phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3-[dibenzothiophen-3-yl(naphthalen-1-yl)amino]-4-(N-phenylanilino)phenyl] trifluoromethanesulfonate
PubChem CID122634233
Molecular FormulaC41H27F3N2O3S2
Molecular Weight716.81 g/mol
Exact Mass716.14
IUPAC Name[3-[dibenzothiophen-3-yl(naphthalen-1-yl)amino]-4-(N-phenylanilino)phenyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc(N(c2ccccc2)c2ccccc2)c(N(c2ccc3c(c2)sc2ccccc23)c2cccc3ccccc23)c1)C(F)(F)F
InChIInChI=1S/C41H27F3N2O3S2/c42-41(43,44)51(47,48)49-32-23-25-37(45(29-14-3-1-4-15-29)30-16-5-2-6-17-30)38(27-32)46(36-20-11-13-28-12-7-8-18-33(28)36)31-22-24-35-34-19-9-10-21-39(34)50-40(35)26-31/h1-27H
InChIKeyHDGTZNANKYQZFJ-UHFFFAOYSA-N
XLogP12.38
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.81
LogP ≤ 512.38
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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Related Compounds

[2-[dibenzothiophen-3-yl-(4-phenylnaphthalen-1-yl)amino]-6-(N-phenylanilino)phenyl] trifluoromethanesulfonate
CID 122634230
7-N-naphthalen-1-yl-2-N,2-N,7-N-triphenyldibenzothiophene-2,7-diamine
CID 146574134
[4-(N-dibenzothiophen-3-ylanilino)-8-[4-(N-dibenzothiophen-2-ylanilino)phenyl]dibenzothiophen-2-yl] trifluoromethanesulfonate
CID 157071880
N-[4-[4-(N-dibenzothiophen-3-ylanilino)phenyl]phenyl]-N-phenyldibenzothiophen-3-amine;2-N,8-N-dinaphthalen-1-yl-2-N,8-N-diphenyldibenzothiophene-2,8-diamine;N,N-diphenyl-4-[4-(N-[4-[4-(N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino)phenyl]phenyl]anilino)phenyl]aniline
CID 161138976
N-naphthalen-1-yl-N-phenyl-35-thiaoctacyclo[24.11.0.02,7.08,13.014,19.020,25.028,36.029,34]heptatriaconta-1(26),2,4,6,8,10,12,14,16,18,20(25),21,23,27,29,31,33,36-octadecaen-22-amine
CID 130465034
7-N-naphthalen-1-yl-2-N,7-N-diphenyl-2-N-[4-[4-[7-(N-phenylanilino)dibenzothiophen-2-yl]phenyl]phenyl]dibenzothiophene-2,7-diamine
CID 129194290
[4-(N-phenylanilino)-7-(N-(9-phenylcarbazol-4-yl)anilino)dibenzothiophen-2-yl] trifluoromethanesulfonate
CID 162473489
2-N-dibenzothiophen-1-yl-2-N,7-N-diphenyl-7-N-(4-phenylphenyl)dibenzothiophene-2,7-diamine;2-N-dibenzothiophen-3-yl-2-N-naphthalen-1-yl-7-N,7-N-diphenyldibenzothiophene-2,7-diamine
CID 159090908
2-N,7-N-di(dibenzothiophen-3-yl)-2-N,7-N-dinaphthalen-1-yl-3,6-diphenylnaphthalene-2,7-diamine
CID 158092286
7-chloro-N-naphthalen-1-yl-N-phenyldibenzothiophen-2-amine
CID 155773213
N-naphthalen-1-yl-N-[7-(4-naphthalen-2-ylphenyl)naphthalen-2-yl]dibenzothiophen-3-amine
CID 174256598
[1-carbazol-9-yl-9-(N-phenylanilino)dibenzothiophen-3-yl] trifluoromethanesulfonate
CID 162473504

Frequently Asked Questions

What is the IUPAC name of [3-[dibenzothiophen-3-yl(naphthalen-1-yl)amino]-4-(N-phenylanilino)phenyl] trifluoromethanesulfonate?
The IUPAC name of [3-[dibenzothiophen-3-yl(naphthalen-1-yl)amino]-4-(N-phenylanilino)phenyl] trifluoromethanesulfonate (CID 122634233) is [3-[dibenzothiophen-3-yl(naphthalen-1-yl)amino]-4-(N-phenylanilino)phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [3-[dibenzothiophen-3-yl(naphthalen-1-yl)amino]-4-(N-phenylanilino)phenyl] trifluoromethanesulfonate?
The canonical SMILES for [3-[dibenzothiophen-3-yl(naphthalen-1-yl)amino]-4-(N-phenylanilino)phenyl] trifluoromethanesulfonate is O=S(=O)(Oc1ccc(N(c2ccccc2)c2ccccc2)c(N(c2ccc3c(c2)sc2ccccc23)c2cccc3ccccc23)c1)C(F)(F)F.
What is the InChIKey of [3-[dibenzothiophen-3-yl(naphthalen-1-yl)amino]-4-(N-phenylanilino)phenyl] trifluoromethanesulfonate?
The InChIKey is HDGTZNANKYQZFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H27F3N2O3S2/c42-41(43,44)51(47,48)49-32-23-25-37(45(29-14-3-1-4-15-29)30-16-5-2-6-17-30)38(27-32)46(36-20-11-13-28-12-7-8-18-33(28)36)31-22-24-35-34-19-9-10-21-39(34)50-40(35)26-31/h1-27H.
What are the key properties of [3-[dibenzothiophen-3-yl(naphthalen-1-yl)amino]-4-(N-phenylanilino)phenyl] trifluoromethanesulfonate?
[3-[dibenzothiophen-3-yl(naphthalen-1-yl)amino]-4-(N-phenylanilino)phenyl] trifluoromethanesulfonate has a molecular weight of 716.81 g/mol, XLogP of 12.38, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[dibenzothiophen-3-yl(naphthalen-1-yl)amino]-4-(N-phenylanilino)phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 122634233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).