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

C43H24F3NO4S3 — CID 153311613

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

[4-(N-dibenzofuran-3-ylanilino)-8-dibenzothiophen-2-yldibenzothiophen-2-yl] trifluoromethanesulfonate (PubChem CID 153311613) has the molecular formula C43H24F3NO4S3 and a molecular weight of 771.86 g/mol. Its IUPAC name is [4-(N-dibenzofuran-3-ylanilino)-8-dibenzothiophen-2-yldibenzothiophen-2-yl] trifluoromethanesulfonate.

Molecular Properties

• Compound Name: [4-(N-dibenzofuran-3-ylanilino)-8-dibenzothiophen-2-yldibenzothiophen-2-yl] trifluoromethanesulfonate
• PubChem CID: 153311613
• Molecular Formula: C43H24F3NO4S3
• Molecular Weight: 771.86 g/mol
• Exact Mass: 771.08
• IUPAC Name: [4-(N-dibenzofuran-3-ylanilino)-8-dibenzothiophen-2-yldibenzothiophen-2-yl] trifluoromethanesulfonate
• SMILES: O=S(=O)(Oc1cc(N(c2ccccc2)c2ccc3c(c2)oc2ccccc23)c2sc3ccc(-c4ccc5sc6ccccc6c5c4)cc3c2c1)C(F)(F)F
• InChI: InChI=1S/C43H24F3NO4S3/c44-43(45,46)54(48,49)51-29-23-35-34-21-26(25-14-18-40-33(20-25)32-11-5-7-13-39(32)52-40)15-19-41(34)53-42(35)36(24-29)47(27-8-2-1-3-9-27)28-16-17-31-30-10-4-6-12-37(30)50-38(31)22-28/h1-24H
• InChIKey: YMNNWEBGIUPOQF-UHFFFAOYSA-N
• XLogP: 13.69
• TPSA: 59.75 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	771.86
LogP ≤ 5	13.69
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 [4-(N-dibenzofuran-3-ylanilino)-8-dibenzothiophen-2-yldibenzothiophen-2-yl] trifluoromethanesulfonate?

The IUPAC name of [4-(N-dibenzofuran-3-ylanilino)-8-dibenzothiophen-2-yldibenzothiophen-2-yl] trifluoromethanesulfonate (CID 153311613) is [4-(N-dibenzofuran-3-ylanilino)-8-dibenzothiophen-2-yldibenzothiophen-2-yl] trifluoromethanesulfonate.

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

The canonical SMILES for [4-(N-dibenzofuran-3-ylanilino)-8-dibenzothiophen-2-yldibenzothiophen-2-yl] trifluoromethanesulfonate is O=S(=O)(Oc1cc(N(c2ccccc2)c2ccc3c(c2)oc2ccccc23)c2sc3ccc(-c4ccc5sc6ccccc6c5c4)cc3c2c1)C(F)(F)F.

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

The InChIKey is YMNNWEBGIUPOQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H24F3NO4S3/c44-43(45,46)54(48,49)51-29-23-35-34-21-26(25-14-18-40-33(20-25)32-11-5-7-13-39(32)52-40)15-19-41(34)53-42(35)36(24-29)47(27-8-2-1-3-9-27)28-16-17-31-30-10-4-6-12-37(30)50-38(31)22-28/h1-24H.

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

[4-(N-dibenzofuran-3-ylanilino)-8-dibenzothiophen-2-yldibenzothiophen-2-yl] trifluoromethanesulfonate has a molecular weight of 771.86 g/mol, XLogP of 13.69, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(N-dibenzofuran-3-ylanilino)-8-dibenzothiophen-2-yldibenzothiophen-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 153311613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).