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

C₃₇H₂₂F₃NO₃S₃ — CID 142310319

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

[8-dibenzothiophen-2-yl-4-(N-phenylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate (PubChem CID 142310319) has the molecular formula C₃₇H₂₂F₃NO₃S₃ and a molecular weight of 681.78 g/mol. Its IUPAC name is [8-dibenzothiophen-2-yl-4-(N-phenylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate.

Molecular Properties

• Compound Name: [8-dibenzothiophen-2-yl-4-(N-phenylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate
• PubChem CID: 142310319
• Molecular Formula: C₃₇H₂₂F₃NO₃S₃
• Molecular Weight: 681.78 g/mol
• Exact Mass: 681.07
• IUPAC Name: [8-dibenzothiophen-2-yl-4-(N-phenylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate
• SMILES: O=S(=O)(Oc1cc(N(c2ccccc2)c2ccccc2)c2sc3ccc(-c4ccc5sc6ccccc6c5c4)cc3c2c1)C(F)(F)F
• InChI: InChI=1S/C37H22F3NO3S3/c38-37(39,40)47(42,43)44-27-21-31-30-20-24(23-15-17-34-29(19-23)28-13-7-8-14-33(28)45-34)16-18-35(30)46-36(31)32(22-27)41(25-9-3-1-4-10-25)26-11-5-2-6-12-26/h1-22H
• InChIKey: SYANHIFLBMVWFA-UHFFFAOYSA-N
• XLogP: 11.79
• TPSA: 46.61 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.78
LogP ≤ 5	11.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-phenylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate?

The IUPAC name of [8-dibenzothiophen-2-yl-4-(N-phenylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate (CID 142310319) is [8-dibenzothiophen-2-yl-4-(N-phenylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate.

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

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

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

The InChIKey is SYANHIFLBMVWFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H22F3NO3S3/c38-37(39,40)47(42,43)44-27-21-31-30-20-24(23-15-17-34-29(19-23)28-13-7-8-14-33(28)45-34)16-18-35(30)46-36(31)32(22-27)41(25-9-3-1-4-10-25)26-11-5-2-6-12-26/h1-22H.

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

[8-dibenzothiophen-2-yl-4-(N-phenylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate has a molecular weight of 681.78 g/mol, XLogP of 11.79, 6 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-phenylanilino)dibenzothiophen-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 142310319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 142310319 — identifiers, structure, computed properties (public domain)

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