[4-(N-phenylanilino)-8-(9-phenylcarbazol-1-yl)dibenzothiophen-2-yl] trifluoromethanesulfonate

C43H27F3N2O3S2 — CID 153311683

IUPAC[4-(N-phenylanilino)-8-(9-phenylcarbazol-1-yl)dibenzothiophen-2-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cc(N(c2ccccc2)c2ccccc2)c2sc3ccc(-c4cccc5c6ccccc6n(-c6ccccc6)c45)cc3c2c1)C(F)(F)F
InChIInChI=1S/C43H27F3N2O3S2/c44-43(45,46)53(49,50)51-32-26-37-36-25-28(33-20-12-21-35-34-19-10-11-22-38(34)48(41(33)35)31-17-8-3-9-18-31)23-24-40(36)52-42(37)39(27-32)47(29-13-4-1-5-14-29)30-15-6-2-7-16-30/h1-27H
InChIKeyUSXAXXVEROZMGQ-UHFFFAOYSA-N
MW740.83 g/mol
LogP12.52
Rot. Bonds7

About [4-(N-phenylanilino)-8-(9-phenylcarbazol-1-yl)dibenzothiophen-2-yl] trifluoromethanesulfonate

[4-(N-phenylanilino)-8-(9-phenylcarbazol-1-yl)dibenzothiophen-2-yl] trifluoromethanesulfonate (PubChem CID 153311683) has the molecular formula C43H27F3N2O3S2 and a molecular weight of 740.83 g/mol. Its IUPAC name is [4-(N-phenylanilino)-8-(9-phenylcarbazol-1-yl)dibenzothiophen-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-(N-phenylanilino)-8-(9-phenylcarbazol-1-yl)dibenzothiophen-2-yl] trifluoromethanesulfonate
PubChem CID153311683
Molecular FormulaC43H27F3N2O3S2
Molecular Weight740.83 g/mol
Exact Mass740.14
IUPAC Name[4-(N-phenylanilino)-8-(9-phenylcarbazol-1-yl)dibenzothiophen-2-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cc(N(c2ccccc2)c2ccccc2)c2sc3ccc(-c4cccc5c6ccccc6n(-c6ccccc6)c45)cc3c2c1)C(F)(F)F
InChIInChI=1S/C43H27F3N2O3S2/c44-43(45,46)53(49,50)51-32-26-37-36-25-28(33-20-12-21-35-34-19-10-11-22-38(34)48(41(33)35)31-17-8-3-9-18-31)23-24-40(36)52-42(37)39(27-32)47(29-13-4-1-5-14-29)30-15-6-2-7-16-30/h1-27H
InChIKeyUSXAXXVEROZMGQ-UHFFFAOYSA-N
XLogP12.52
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.83
LogP ≤ 512.52
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
[8-(7-phenylbenzo[c]carbazol-11-yl)-4-(4-phenyl-N-(2,3,4,5-tetradeuteriophenyl)anilino)dibenzothiophen-2-yl] trifluoromethanesulfonate
CID 153311679
[4-(N-dibenzothiophen-3-ylanilino)-8-[4-(N-dibenzothiophen-2-ylanilino)phenyl]dibenzothiophen-2-yl] trifluoromethanesulfonate
CID 157071880
N-[3-(9-phenylcarbazol-1-yl)phenyl]-N-[4-[2-(2-phenylphenyl)phenyl]phenyl]dibenzothiophen-4-amine
CID 164790828
[8-naphtho[1,2-b][1]benzothiol-7-yl-4-(N-(9-phenylcarbazol-2-yl)anilino)dibenzofuran-2-yl] trifluoromethanesulfonate
CID 153311598
2-N,2-N,4-N-triphenyl-8-(11-phenylbenzo[a]carbazol-7-yl)-4-N-[3-(9-phenylcarbazol-1-yl)phenyl]dibenzothiophene-2,4-diamine
CID 153311585
N-[4-(9-phenylcarbazol-1-yl)phenyl]-N-(3-phenylphenyl)dibenzothiophen-2-amine;N-[4-(9-phenylcarbazol-1-yl)phenyl]-N-(3-phenylphenyl)dibenzothiophen-3-amine;N-[4-(9-phenylcarbazol-1-yl)phenyl]-N-(3-phenylphenyl)dibenzothiophen-4-amine
CID 164967168
[8-dibenzothiophen-4-yl-4-(N-dibenzothiophen-2-ylanilino)dibenzofuran-2-yl] trifluoromethanesulfonate
CID 153311647
N-[4-(9-phenylcarbazol-1-yl)phenyl]-N-[4-[2-(2-phenylphenyl)phenyl]phenyl]dibenzothiophen-2-amine
CID 164790607
[4-[dibenzothiophen-2-yl(dibenzothiophen-3-yl)amino]-8-(9,9-dimethylfluoren-3-yl)dibenzothiophen-2-yl] trifluoromethanesulfonate
CID 159461814
[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
N-[3-(9-phenylcarbazol-1-yl)phenyl]-N-[4-(2-phenylphenyl)phenyl]dibenzothiophen-1-amine;N-[3-(9-phenylcarbazol-1-yl)phenyl]-N-[4-(2-phenylphenyl)phenyl]dibenzothiophen-2-amine;N-[3-(9-phenylcarbazol-1-yl)phenyl]-N-[4-(2-phenylphenyl)phenyl]dibenzothiophen-3-amine
CID 164995259

Frequently Asked Questions

What is the IUPAC name of [4-(N-phenylanilino)-8-(9-phenylcarbazol-1-yl)dibenzothiophen-2-yl] trifluoromethanesulfonate?
The IUPAC name of [4-(N-phenylanilino)-8-(9-phenylcarbazol-1-yl)dibenzothiophen-2-yl] trifluoromethanesulfonate (CID 153311683) is [4-(N-phenylanilino)-8-(9-phenylcarbazol-1-yl)dibenzothiophen-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [4-(N-phenylanilino)-8-(9-phenylcarbazol-1-yl)dibenzothiophen-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [4-(N-phenylanilino)-8-(9-phenylcarbazol-1-yl)dibenzothiophen-2-yl] trifluoromethanesulfonate is O=S(=O)(Oc1cc(N(c2ccccc2)c2ccccc2)c2sc3ccc(-c4cccc5c6ccccc6n(-c6ccccc6)c45)cc3c2c1)C(F)(F)F.
What is the InChIKey of [4-(N-phenylanilino)-8-(9-phenylcarbazol-1-yl)dibenzothiophen-2-yl] trifluoromethanesulfonate?
The InChIKey is USXAXXVEROZMGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H27F3N2O3S2/c44-43(45,46)53(49,50)51-32-26-37-36-25-28(33-20-12-21-35-34-19-10-11-22-38(34)48(41(33)35)31-17-8-3-9-18-31)23-24-40(36)52-42(37)39(27-32)47(29-13-4-1-5-14-29)30-15-6-2-7-16-30/h1-27H.
What are the key properties of [4-(N-phenylanilino)-8-(9-phenylcarbazol-1-yl)dibenzothiophen-2-yl] trifluoromethanesulfonate?
[4-(N-phenylanilino)-8-(9-phenylcarbazol-1-yl)dibenzothiophen-2-yl] trifluoromethanesulfonate has a molecular weight of 740.83 g/mol, XLogP of 12.52, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(N-phenylanilino)-8-(9-phenylcarbazol-1-yl)dibenzothiophen-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 153311683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).