[4-[3-(N-cyclohexa-1,3-dien-1-ylanilino)phenyl]-8-[3-(N-phenylanilino)phenyl]dibenzothiophen-2-yl] trifluoromethanesulfonate

C49H35F3N2O3S2 — CID 142310262

IUPAC[4-[3-(N-cyclohexa-1,3-dien-1-ylanilino)phenyl]-8-[3-(N-phenylanilino)phenyl]dibenzothiophen-2-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cc(-c2cccc(N(C3=CC=CCC3)c3ccccc3)c2)c2sc3ccc(-c4cccc(N(c5ccccc5)c5ccccc5)c4)cc3c2c1)C(F)(F)F
InChIInChI=1S/C49H35F3N2O3S2/c50-49(51,52)59(55,56)57-43-32-44(36-16-14-26-42(30-36)54(39-21-9-3-10-22-39)40-23-11-4-12-24-40)48-46(33-43)45-31-35(27-28-47(45)58-48)34-15-13-25-41(29-34)53(37-17-5-1-6-18-37)38-19-7-2-8-20-38/h1-11,13-23,25-33H,12,24H2
InChIKeyUKYVRQXIZKYJSU-UHFFFAOYSA-N
MW820.96 g/mol
LogP14.46
Rot. Bonds10

About [4-[3-(N-cyclohexa-1,3-dien-1-ylanilino)phenyl]-8-[3-(N-phenylanilino)phenyl]dibenzothiophen-2-yl] trifluoromethanesulfonate

[4-[3-(N-cyclohexa-1,3-dien-1-ylanilino)phenyl]-8-[3-(N-phenylanilino)phenyl]dibenzothiophen-2-yl] trifluoromethanesulfonate (PubChem CID 142310262) has the molecular formula C49H35F3N2O3S2 and a molecular weight of 820.96 g/mol. Its IUPAC name is [4-[3-(N-cyclohexa-1,3-dien-1-ylanilino)phenyl]-8-[3-(N-phenylanilino)phenyl]dibenzothiophen-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-[3-(N-cyclohexa-1,3-dien-1-ylanilino)phenyl]-8-[3-(N-phenylanilino)phenyl]dibenzothiophen-2-yl] trifluoromethanesulfonate
PubChem CID142310262
Molecular FormulaC49H35F3N2O3S2
Molecular Weight820.96 g/mol
Exact Mass820.20
IUPAC Name[4-[3-(N-cyclohexa-1,3-dien-1-ylanilino)phenyl]-8-[3-(N-phenylanilino)phenyl]dibenzothiophen-2-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cc(-c2cccc(N(C3=CC=CCC3)c3ccccc3)c2)c2sc3ccc(-c4cccc(N(c5ccccc5)c5ccccc5)c4)cc3c2c1)C(F)(F)F
InChIInChI=1S/C49H35F3N2O3S2/c50-49(51,52)59(55,56)57-43-32-44(36-16-14-26-42(30-36)54(39-21-9-3-10-22-39)40-23-11-4-12-24-40)48-46(33-43)45-31-35(27-28-47(45)58-48)34-15-13-25-41(29-34)53(37-17-5-1-6-18-37)38-19-7-2-8-20-38/h1-11,13-23,25-33H,12,24H2
InChIKeyUKYVRQXIZKYJSU-UHFFFAOYSA-N
XLogP14.46
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500820.96
LogP ≤ 514.46
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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Frequently Asked Questions

What is the IUPAC name of [4-[3-(N-cyclohexa-1,3-dien-1-ylanilino)phenyl]-8-[3-(N-phenylanilino)phenyl]dibenzothiophen-2-yl] trifluoromethanesulfonate?
The IUPAC name of [4-[3-(N-cyclohexa-1,3-dien-1-ylanilino)phenyl]-8-[3-(N-phenylanilino)phenyl]dibenzothiophen-2-yl] trifluoromethanesulfonate (CID 142310262) is [4-[3-(N-cyclohexa-1,3-dien-1-ylanilino)phenyl]-8-[3-(N-phenylanilino)phenyl]dibenzothiophen-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [4-[3-(N-cyclohexa-1,3-dien-1-ylanilino)phenyl]-8-[3-(N-phenylanilino)phenyl]dibenzothiophen-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [4-[3-(N-cyclohexa-1,3-dien-1-ylanilino)phenyl]-8-[3-(N-phenylanilino)phenyl]dibenzothiophen-2-yl] trifluoromethanesulfonate is O=S(=O)(Oc1cc(-c2cccc(N(C3=CC=CCC3)c3ccccc3)c2)c2sc3ccc(-c4cccc(N(c5ccccc5)c5ccccc5)c4)cc3c2c1)C(F)(F)F.
What is the InChIKey of [4-[3-(N-cyclohexa-1,3-dien-1-ylanilino)phenyl]-8-[3-(N-phenylanilino)phenyl]dibenzothiophen-2-yl] trifluoromethanesulfonate?
The InChIKey is UKYVRQXIZKYJSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H35F3N2O3S2/c50-49(51,52)59(55,56)57-43-32-44(36-16-14-26-42(30-36)54(39-21-9-3-10-22-39)40-23-11-4-12-24-40)48-46(33-43)45-31-35(27-28-47(45)58-48)34-15-13-25-41(29-34)53(37-17-5-1-6-18-37)38-19-7-2-8-20-38/h1-11,13-23,25-33H,12,24H2.
What are the key properties of [4-[3-(N-cyclohexa-1,3-dien-1-ylanilino)phenyl]-8-[3-(N-phenylanilino)phenyl]dibenzothiophen-2-yl] trifluoromethanesulfonate?
[4-[3-(N-cyclohexa-1,3-dien-1-ylanilino)phenyl]-8-[3-(N-phenylanilino)phenyl]dibenzothiophen-2-yl] trifluoromethanesulfonate has a molecular weight of 820.96 g/mol, XLogP of 14.46, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(N-cyclohexa-1,3-dien-1-ylanilino)phenyl]-8-[3-(N-phenylanilino)phenyl]dibenzothiophen-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 142310262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).