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

C47H26F3NO4S3 — CID 153311574

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

[4-(N-dibenzothiophen-3-ylanilino)-8-naphtho[2,3-b][1]benzothiol-4-yldibenzofuran-2-yl] trifluoromethanesulfonate (PubChem CID 153311574) has the molecular formula C47H26F3NO4S3 and a molecular weight of 821.92 g/mol. Its IUPAC name is [4-(N-dibenzothiophen-3-ylanilino)-8-naphtho[2,3-b][1]benzothiol-4-yldibenzofuran-2-yl] trifluoromethanesulfonate.

Molecular Properties

• Compound Name: [4-(N-dibenzothiophen-3-ylanilino)-8-naphtho[2,3-b][1]benzothiol-4-yldibenzofuran-2-yl] trifluoromethanesulfonate
• PubChem CID: 153311574
• Molecular Formula: C47H26F3NO4S3
• Molecular Weight: 821.92 g/mol
• Exact Mass: 821.10
• IUPAC Name: [4-(N-dibenzothiophen-3-ylanilino)-8-naphtho[2,3-b][1]benzothiol-4-yldibenzofuran-2-yl] trifluoromethanesulfonate
• SMILES: O=S(=O)(Oc1cc(N(c2ccccc2)c2ccc3c(c2)sc2ccccc23)c2oc3ccc(-c4cccc5c4sc4cc6ccccc6cc45)cc3c2c1)C(F)(F)F
• InChI: InChI=1S/C47H26F3NO4S3/c48-47(49,50)58(52,53)55-32-25-39-37-22-29(33-14-8-15-36-38-21-27-9-4-5-10-28(27)23-43(38)57-46(33)36)17-20-41(37)54-45(39)40(26-32)51(30-11-2-1-3-12-30)31-18-19-35-34-13-6-7-16-42(34)56-44(35)24-31/h1-26H
• InChIKey: VVFPLAJDMYZQIU-UHFFFAOYSA-N
• XLogP: 14.84
• TPSA: 59.75 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	821.92
LogP ≤ 5	14.84
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-dibenzothiophen-3-ylanilino)-8-naphtho[2,3-b][1]benzothiol-4-yldibenzofuran-2-yl] trifluoromethanesulfonate?

The IUPAC name of [4-(N-dibenzothiophen-3-ylanilino)-8-naphtho[2,3-b][1]benzothiol-4-yldibenzofuran-2-yl] trifluoromethanesulfonate (CID 153311574) is [4-(N-dibenzothiophen-3-ylanilino)-8-naphtho[2,3-b][1]benzothiol-4-yldibenzofuran-2-yl] trifluoromethanesulfonate.

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

The canonical SMILES for [4-(N-dibenzothiophen-3-ylanilino)-8-naphtho[2,3-b][1]benzothiol-4-yldibenzofuran-2-yl] trifluoromethanesulfonate is O=S(=O)(Oc1cc(N(c2ccccc2)c2ccc3c(c2)sc2ccccc23)c2oc3ccc(-c4cccc5c4sc4cc6ccccc6cc45)cc3c2c1)C(F)(F)F.

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

The InChIKey is VVFPLAJDMYZQIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H26F3NO4S3/c48-47(49,50)58(52,53)55-32-25-39-37-22-29(33-14-8-15-36-38-21-27-9-4-5-10-28(27)23-43(38)57-46(33)36)17-20-41(37)54-45(39)40(26-32)51(30-11-2-1-3-12-30)31-18-19-35-34-13-6-7-16-42(34)56-44(35)24-31/h1-26H.

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

[4-(N-dibenzothiophen-3-ylanilino)-8-naphtho[2,3-b][1]benzothiol-4-yldibenzofuran-2-yl] trifluoromethanesulfonate has a molecular weight of 821.92 g/mol, XLogP of 14.84, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(N-dibenzothiophen-3-ylanilino)-8-naphtho[2,3-b][1]benzothiol-4-yldibenzofuran-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 153311574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).