[8-dibenzothiophen-2-yl-4-(N-dibenzothiophen-3-ylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate

C₄₃H₂₄F₃NO₃S₄ — CID 142310375

About [8-dibenzothiophen-2-yl-4-(N-dibenzothiophen-3-ylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate

[8-dibenzothiophen-2-yl-4-(N-dibenzothiophen-3-ylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate (PubChem CID 142310375) has the molecular formula C₄₃H₂₄F₃NO₃S₄ and a molecular weight of 787.93 g/mol. Its IUPAC name is [8-dibenzothiophen-2-yl-4-(N-dibenzothiophen-3-ylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate.

Molecular Properties

• Compound Name: [8-dibenzothiophen-2-yl-4-(N-dibenzothiophen-3-ylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate
• PubChem CID: 142310375
• Molecular Formula: C₄₃H₂₄F₃NO₃S₄
• Molecular Weight: 787.93 g/mol
• Exact Mass: 787.06
• IUPAC Name: [8-dibenzothiophen-2-yl-4-(N-dibenzothiophen-3-ylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate
• SMILES: O=S(=O)(Oc1cc(N(c2ccccc2)c2ccc3c(c2)sc2ccccc23)c2sc3ccc(-c4ccc5sc6ccccc6c5c4)cc3c2c1)C(F)(F)F
• InChI: InChI=1S/C43H24F3NO3S4/c44-43(45,46)54(48,49)50-29-23-35-34-21-26(25-14-18-39-33(20-25)31-11-5-7-13-38(31)51-39)15-19-40(34)53-42(35)36(24-29)47(27-8-2-1-3-9-27)28-16-17-32-30-10-4-6-12-37(30)52-41(32)22-28/h1-24H
• InChIKey: ULSXAVBDASRTJI-UHFFFAOYSA-N
• XLogP: 14.16
• TPSA: 46.61 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	787.93
LogP ≤ 5	14.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [8-dibenzothiophen-2-yl-4-(N-dibenzothiophen-3-ylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate?

The IUPAC name of [8-dibenzothiophen-2-yl-4-(N-dibenzothiophen-3-ylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate (CID 142310375) is [8-dibenzothiophen-2-yl-4-(N-dibenzothiophen-3-ylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate.

What is the SMILES notation for [8-dibenzothiophen-2-yl-4-(N-dibenzothiophen-3-ylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate?

The canonical SMILES for [8-dibenzothiophen-2-yl-4-(N-dibenzothiophen-3-ylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate is O=S(=O)(Oc1cc(N(c2ccccc2)c2ccc3c(c2)sc2ccccc23)c2sc3ccc(-c4ccc5sc6ccccc6c5c4)cc3c2c1)C(F)(F)F.

What is the InChIKey of [8-dibenzothiophen-2-yl-4-(N-dibenzothiophen-3-ylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate?

The InChIKey is ULSXAVBDASRTJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H24F3NO3S4/c44-43(45,46)54(48,49)50-29-23-35-34-21-26(25-14-18-39-33(20-25)31-11-5-7-13-38(31)51-39)15-19-40(34)53-42(35)36(24-29)47(27-8-2-1-3-9-27)28-16-17-32-30-10-4-6-12-37(30)52-41(32)22-28/h1-24H.

What are the key properties of [8-dibenzothiophen-2-yl-4-(N-dibenzothiophen-3-ylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate?

[8-dibenzothiophen-2-yl-4-(N-dibenzothiophen-3-ylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate has a molecular weight of 787.93 g/mol, XLogP of 14.16, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [8-dibenzothiophen-2-yl-4-(N-dibenzothiophen-3-ylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 142310375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 142310375 — identifiers, structure, computed properties (public domain)

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