[8-dibenzothiophen-2-yl-4-(N-(4-phenylphenyl)anilino)dibenzothiophen-2-yl] trifluoromethanesulfonate

C43H26F3NO3S3 — CID 153311581

IUPAC[8-dibenzothiophen-2-yl-4-(N-(4-phenylphenyl)anilino)dibenzothiophen-2-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cc(N(c2ccccc2)c2ccc(-c3ccccc3)cc2)c2sc3ccc(-c4ccc5sc6ccccc6c5c4)cc3c2c1)C(F)(F)F
InChIInChI=1S/C43H26F3NO3S3/c44-43(45,46)53(48,49)50-33-25-37-36-24-30(29-17-21-40-35(23-29)34-13-7-8-14-39(34)51-40)18-22-41(36)52-42(37)38(26-33)47(31-11-5-2-6-12-31)32-19-15-28(16-20-32)27-9-3-1-4-10-27/h1-26H
InChIKeyDHBNOAGAXVUJAK-UHFFFAOYSA-N
MW757.88 g/mol
LogP13.45
Rot. Bonds7

About [8-dibenzothiophen-2-yl-4-(N-(4-phenylphenyl)anilino)dibenzothiophen-2-yl] trifluoromethanesulfonate

[8-dibenzothiophen-2-yl-4-(N-(4-phenylphenyl)anilino)dibenzothiophen-2-yl] trifluoromethanesulfonate (PubChem CID 153311581) has the molecular formula C43H26F3NO3S3 and a molecular weight of 757.88 g/mol. Its IUPAC name is [8-dibenzothiophen-2-yl-4-(N-(4-phenylphenyl)anilino)dibenzothiophen-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[8-dibenzothiophen-2-yl-4-(N-(4-phenylphenyl)anilino)dibenzothiophen-2-yl] trifluoromethanesulfonate
PubChem CID153311581
Molecular FormulaC43H26F3NO3S3
Molecular Weight757.88 g/mol
Exact Mass757.10
IUPAC Name[8-dibenzothiophen-2-yl-4-(N-(4-phenylphenyl)anilino)dibenzothiophen-2-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1cc(N(c2ccccc2)c2ccc(-c3ccccc3)cc2)c2sc3ccc(-c4ccc5sc6ccccc6c5c4)cc3c2c1)C(F)(F)F
InChIInChI=1S/C43H26F3NO3S3/c44-43(45,46)53(48,49)50-33-25-37-36-24-30(29-17-21-40-35(23-29)34-13-7-8-14-39(34)51-40)18-22-41(36)52-42(37)38(26-33)47(31-11-5-2-6-12-31)32-19-15-28(16-20-32)27-9-3-1-4-10-27/h1-26H
InChIKeyDHBNOAGAXVUJAK-UHFFFAOYSA-N
XLogP13.45
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.88
LogP ≤ 513.45
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 [8-dibenzothiophen-2-yl-4-(N-(4-phenylphenyl)anilino)dibenzothiophen-2-yl] trifluoromethanesulfonate?
The IUPAC name of [8-dibenzothiophen-2-yl-4-(N-(4-phenylphenyl)anilino)dibenzothiophen-2-yl] trifluoromethanesulfonate (CID 153311581) is [8-dibenzothiophen-2-yl-4-(N-(4-phenylphenyl)anilino)dibenzothiophen-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [8-dibenzothiophen-2-yl-4-(N-(4-phenylphenyl)anilino)dibenzothiophen-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [8-dibenzothiophen-2-yl-4-(N-(4-phenylphenyl)anilino)dibenzothiophen-2-yl] trifluoromethanesulfonate is O=S(=O)(Oc1cc(N(c2ccccc2)c2ccc(-c3ccccc3)cc2)c2sc3ccc(-c4ccc5sc6ccccc6c5c4)cc3c2c1)C(F)(F)F.
What is the InChIKey of [8-dibenzothiophen-2-yl-4-(N-(4-phenylphenyl)anilino)dibenzothiophen-2-yl] trifluoromethanesulfonate?
The InChIKey is DHBNOAGAXVUJAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H26F3NO3S3/c44-43(45,46)53(48,49)50-33-25-37-36-24-30(29-17-21-40-35(23-29)34-13-7-8-14-39(34)51-40)18-22-41(36)52-42(37)38(26-33)47(31-11-5-2-6-12-31)32-19-15-28(16-20-32)27-9-3-1-4-10-27/h1-26H.
What are the key properties of [8-dibenzothiophen-2-yl-4-(N-(4-phenylphenyl)anilino)dibenzothiophen-2-yl] trifluoromethanesulfonate?
[8-dibenzothiophen-2-yl-4-(N-(4-phenylphenyl)anilino)dibenzothiophen-2-yl] trifluoromethanesulfonate has a molecular weight of 757.88 g/mol, XLogP of 13.45, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [8-dibenzothiophen-2-yl-4-(N-(4-phenylphenyl)anilino)dibenzothiophen-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 153311581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).