[1-carbazol-9-yl-9-(N-phenylanilino)dibenzothiophen-3-yl] trifluoromethanesulfonate

C37H23F3N2O3S2 — CID 162473504

IUPAC[1-carbazol-9-yl-9-(N-phenylanilino)dibenzothiophen-3-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cc(-n2c3ccccc3c3ccccc32)c2c(c1)sc1cccc(N(c3ccccc3)c3ccccc3)c12)C(F)(F)F
InChIInChI=1S/C37H23F3N2O3S2/c38-37(39,40)47(43,44)45-26-22-32(42-29-18-9-7-16-27(29)28-17-8-10-19-30(28)42)36-34(23-26)46-33-21-11-20-31(35(33)36)41(24-12-3-1-4-13-24)25-14-5-2-6-15-25/h1-23H
InChIKeyDGQVITMWTSJYAH-UHFFFAOYSA-N
MW664.73 g/mol
LogP10.85
Rot. Bonds6

About [1-carbazol-9-yl-9-(N-phenylanilino)dibenzothiophen-3-yl] trifluoromethanesulfonate

[1-carbazol-9-yl-9-(N-phenylanilino)dibenzothiophen-3-yl] trifluoromethanesulfonate (PubChem CID 162473504) has the molecular formula C37H23F3N2O3S2 and a molecular weight of 664.73 g/mol. Its IUPAC name is [1-carbazol-9-yl-9-(N-phenylanilino)dibenzothiophen-3-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[1-carbazol-9-yl-9-(N-phenylanilino)dibenzothiophen-3-yl] trifluoromethanesulfonate
PubChem CID162473504
Molecular FormulaC37H23F3N2O3S2
Molecular Weight664.73 g/mol
Exact Mass664.11
IUPAC Name[1-carbazol-9-yl-9-(N-phenylanilino)dibenzothiophen-3-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cc(-n2c3ccccc3c3ccccc32)c2c(c1)sc1cccc(N(c3ccccc3)c3ccccc3)c12)C(F)(F)F
InChIInChI=1S/C37H23F3N2O3S2/c38-37(39,40)47(43,44)45-26-22-32(42-29-18-9-7-16-27(29)28-17-8-10-19-30(28)42)36-34(23-26)46-33-21-11-20-31(35(33)36)41(24-12-3-1-4-13-24)25-14-5-2-6-15-25/h1-23H
InChIKeyDGQVITMWTSJYAH-UHFFFAOYSA-N
XLogP10.85
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.73
LogP ≤ 510.85
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

[4-(N-phenylanilino)-7-(N-(9-phenylcarbazol-4-yl)anilino)dibenzothiophen-2-yl] trifluoromethanesulfonate
CID 162473489
[1-carbazol-9-yl-9-(N-phenylanilino)dibenzofuran-4-yl] trifluoromethanesulfonate
CID 162473625
6-carbazol-9-yl-N-phenyl-N-(4-phenylphenyl)dibenzothiophen-1-amine
CID 90371880
[3-[dibenzothiophen-3-yl(naphthalen-1-yl)amino]-4-(N-phenylanilino)phenyl] trifluoromethanesulfonate
CID 122634233
[2-[dibenzothiophen-3-yl-(4-phenylnaphthalen-1-yl)amino]-6-(N-phenylanilino)phenyl] trifluoromethanesulfonate
CID 122634230
N-[4-(2-carbazol-9-ylphenyl)phenyl]-N-(3-phenylphenyl)dibenzothiophen-1-amine
CID 163752073
[4-(N-phenylanilino)-8-(9-phenylcarbazol-1-yl)dibenzothiophen-2-yl] trifluoromethanesulfonate
CID 153311683
[1-(N-phenylanilino)-7-(N-(9-phenylcarbazol-3-yl)anilino)dibenzothiophen-4-yl] trifluoromethanesulfonate
CID 162473564
7-carbazol-9-yl-N,N-bis(4-phenylphenyl)dibenzothiophen-1-amine
CID 90372072
N-(3-carbazol-9-ylphenyl)-N-[4-(3-phenylphenyl)phenyl]dibenzothiophen-1-amine
CID 164822826
[8-naphtho[1,2-b][1]benzothiol-7-yl-4-(N-(9-phenylcarbazol-2-yl)anilino)dibenzofuran-2-yl] trifluoromethanesulfonate
CID 153311598
4-N-naphtho[2,1-b][1]benzothiol-11-yl-1-N,4-N-diphenyl-1-N-(9-phenylcarbazol-2-yl)benzene-1,4-diamine
CID 165032934

Frequently Asked Questions

What is the IUPAC name of [1-carbazol-9-yl-9-(N-phenylanilino)dibenzothiophen-3-yl] trifluoromethanesulfonate?
The IUPAC name of [1-carbazol-9-yl-9-(N-phenylanilino)dibenzothiophen-3-yl] trifluoromethanesulfonate (CID 162473504) is [1-carbazol-9-yl-9-(N-phenylanilino)dibenzothiophen-3-yl] trifluoromethanesulfonate.
What is the SMILES notation for [1-carbazol-9-yl-9-(N-phenylanilino)dibenzothiophen-3-yl] trifluoromethanesulfonate?
The canonical SMILES for [1-carbazol-9-yl-9-(N-phenylanilino)dibenzothiophen-3-yl] trifluoromethanesulfonate is O=S(=O)(Oc1cc(-n2c3ccccc3c3ccccc32)c2c(c1)sc1cccc(N(c3ccccc3)c3ccccc3)c12)C(F)(F)F.
What is the InChIKey of [1-carbazol-9-yl-9-(N-phenylanilino)dibenzothiophen-3-yl] trifluoromethanesulfonate?
The InChIKey is DGQVITMWTSJYAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H23F3N2O3S2/c38-37(39,40)47(43,44)45-26-22-32(42-29-18-9-7-16-27(29)28-17-8-10-19-30(28)42)36-34(23-26)46-33-21-11-20-31(35(33)36)41(24-12-3-1-4-13-24)25-14-5-2-6-15-25/h1-23H.
What are the key properties of [1-carbazol-9-yl-9-(N-phenylanilino)dibenzothiophen-3-yl] trifluoromethanesulfonate?
[1-carbazol-9-yl-9-(N-phenylanilino)dibenzothiophen-3-yl] trifluoromethanesulfonate has a molecular weight of 664.73 g/mol, XLogP of 10.85, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-carbazol-9-yl-9-(N-phenylanilino)dibenzothiophen-3-yl] trifluoromethanesulfonate is sourced from PubChem (CID 162473504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).