[4-(N-dibenzofuran-3-ylanilino)-8-naphtho[1,2-b][1]benzothiol-5-yldibenzofuran-2-yl] trifluoromethanesulfonate

C47H26F3NO5S2 — CID 153311599

About [4-(N-dibenzofuran-3-ylanilino)-8-naphtho[1,2-b][1]benzothiol-5-yldibenzofuran-2-yl] trifluoromethanesulfonate

[4-(N-dibenzofuran-3-ylanilino)-8-naphtho[1,2-b][1]benzothiol-5-yldibenzofuran-2-yl] trifluoromethanesulfonate (PubChem CID 153311599) has the molecular formula C47H26F3NO5S2 and a molecular weight of 805.86 g/mol. Its IUPAC name is [4-(N-dibenzofuran-3-ylanilino)-8-naphtho[1,2-b][1]benzothiol-5-yldibenzofuran-2-yl] trifluoromethanesulfonate.

Molecular Properties

• Compound Name: [4-(N-dibenzofuran-3-ylanilino)-8-naphtho[1,2-b][1]benzothiol-5-yldibenzofuran-2-yl] trifluoromethanesulfonate
• PubChem CID: 153311599
• Molecular Formula: C47H26F3NO5S2
• Molecular Weight: 805.86 g/mol
• Exact Mass: 805.12
• IUPAC Name: [4-(N-dibenzofuran-3-ylanilino)-8-naphtho[1,2-b][1]benzothiol-5-yldibenzofuran-2-yl] trifluoromethanesulfonate
• SMILES: O=S(=O)(Oc1cc(N(c2ccccc2)c2ccc3c(c2)oc2ccccc23)c2oc3ccc(-c4cc5c6ccccc6sc5c5ccccc45)cc3c2c1)C(F)(F)F
• InChI: InChI=1S/C47H26F3NO5S2/c48-47(49,50)58(52,53)56-30-24-38-37-22-27(36-26-39-34-14-7-9-17-44(34)57-46(39)35-15-5-4-12-31(35)36)18-21-42(37)55-45(38)40(25-30)51(28-10-2-1-3-11-28)29-19-20-33-32-13-6-8-16-41(32)54-43(33)23-29/h1-26H
• InChIKey: XJDXIOQUEDGQCZ-UHFFFAOYSA-N
• XLogP: 14.37
• TPSA: 72.89 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	805.86
LogP ≤ 5	14.37
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-naphtho[1,2-b][1]benzothiol-5-yldibenzofuran-2-yl] trifluoromethanesulfonate?

The IUPAC name of [4-(N-dibenzofuran-3-ylanilino)-8-naphtho[1,2-b][1]benzothiol-5-yldibenzofuran-2-yl] trifluoromethanesulfonate (CID 153311599) is [4-(N-dibenzofuran-3-ylanilino)-8-naphtho[1,2-b][1]benzothiol-5-yldibenzofuran-2-yl] trifluoromethanesulfonate.

What is the SMILES notation for [4-(N-dibenzofuran-3-ylanilino)-8-naphtho[1,2-b][1]benzothiol-5-yldibenzofuran-2-yl] trifluoromethanesulfonate?

The canonical SMILES for [4-(N-dibenzofuran-3-ylanilino)-8-naphtho[1,2-b][1]benzothiol-5-yldibenzofuran-2-yl] trifluoromethanesulfonate is O=S(=O)(Oc1cc(N(c2ccccc2)c2ccc3c(c2)oc2ccccc23)c2oc3ccc(-c4cc5c6ccccc6sc5c5ccccc45)cc3c2c1)C(F)(F)F.

What is the InChIKey of [4-(N-dibenzofuran-3-ylanilino)-8-naphtho[1,2-b][1]benzothiol-5-yldibenzofuran-2-yl] trifluoromethanesulfonate?

The InChIKey is XJDXIOQUEDGQCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H26F3NO5S2/c48-47(49,50)58(52,53)56-30-24-38-37-22-27(36-26-39-34-14-7-9-17-44(34)57-46(39)35-15-5-4-12-31(35)36)18-21-42(37)55-45(38)40(25-30)51(28-10-2-1-3-11-28)29-19-20-33-32-13-6-8-16-41(32)54-43(33)23-29/h1-26H.

What are the key properties of [4-(N-dibenzofuran-3-ylanilino)-8-naphtho[1,2-b][1]benzothiol-5-yldibenzofuran-2-yl] trifluoromethanesulfonate?

[4-(N-dibenzofuran-3-ylanilino)-8-naphtho[1,2-b][1]benzothiol-5-yldibenzofuran-2-yl] trifluoromethanesulfonate has a molecular weight of 805.86 g/mol, XLogP of 14.37, 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-naphtho[1,2-b][1]benzothiol-5-yldibenzofuran-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 153311599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).