N-([1]benzothiolo[3,2-b][1]benzofuran-7-yl)-9-(4-fluorophenyl)-N-(1-phenylpyridin-1-ium-4-yl)carbazol-3-amine

C43H27FN3OS+ — CID 155617616

About N-([1]benzothiolo[3,2-b][1]benzofuran-7-yl)-9-(4-fluorophenyl)-N-(1-phenylpyridin-1-ium-4-yl)carbazol-3-amine

N-([1]benzothiolo[3,2-b][1]benzofuran-7-yl)-9-(4-fluorophenyl)-N-(1-phenylpyridin-1-ium-4-yl)carbazol-3-amine (PubChem CID 155617616) has the molecular formula C43H27FN3OS+ and a molecular weight of 652.77 g/mol. Its IUPAC name is N-([1]benzothiolo[3,2-b][1]benzofuran-7-yl)-9-(4-fluorophenyl)-N-(1-phenylpyridin-1-ium-4-yl)carbazol-3-amine.

Molecular Properties

• Compound Name: N-([1]benzothiolo[3,2-b][1]benzofuran-7-yl)-9-(4-fluorophenyl)-N-(1-phenylpyridin-1-ium-4-yl)carbazol-3-amine
• PubChem CID: 155617616
• Molecular Formula: C43H27FN3OS+
• Molecular Weight: 652.77 g/mol
• Exact Mass: 652.19
• IUPAC Name: N-([1]benzothiolo[3,2-b][1]benzofuran-7-yl)-9-(4-fluorophenyl)-N-(1-phenylpyridin-1-ium-4-yl)carbazol-3-amine
• SMILES: Fc1ccc(-n2c3ccccc3c3cc(N(c4cc[n+](-c5ccccc5)cc4)c4ccc5c(c4)oc4c6ccccc6sc54)ccc32)cc1
• InChI: InChI=1S/C43H27FN3OS/c44-28-14-16-30(17-15-28)47-38-12-6-4-10-34(38)37-26-32(19-21-39(37)47)46(31-22-24-45(25-23-31)29-8-2-1-3-9-29)33-18-20-35-40(27-33)48-42-36-11-5-7-13-41(36)49-43(35)42/h1-27H/q+1
• InChIKey: FRFRCYXBKQLWEL-UHFFFAOYSA-N
• XLogP: 11.78
• TPSA: 25.19 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.77
LogP ≤ 5	11.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-([1]benzothiolo[3,2-b][1]benzofuran-7-yl)-9-(4-fluorophenyl)-N-(1-phenylpyridin-1-ium-4-yl)carbazol-3-amine?

The IUPAC name of N-([1]benzothiolo[3,2-b][1]benzofuran-7-yl)-9-(4-fluorophenyl)-N-(1-phenylpyridin-1-ium-4-yl)carbazol-3-amine (CID 155617616) is N-([1]benzothiolo[3,2-b][1]benzofuran-7-yl)-9-(4-fluorophenyl)-N-(1-phenylpyridin-1-ium-4-yl)carbazol-3-amine.

What is the SMILES notation for N-([1]benzothiolo[3,2-b][1]benzofuran-7-yl)-9-(4-fluorophenyl)-N-(1-phenylpyridin-1-ium-4-yl)carbazol-3-amine?

The canonical SMILES for N-([1]benzothiolo[3,2-b][1]benzofuran-7-yl)-9-(4-fluorophenyl)-N-(1-phenylpyridin-1-ium-4-yl)carbazol-3-amine is Fc1ccc(-n2c3ccccc3c3cc(N(c4cc[n+](-c5ccccc5)cc4)c4ccc5c(c4)oc4c6ccccc6sc54)ccc32)cc1.

What is the InChIKey of N-([1]benzothiolo[3,2-b][1]benzofuran-7-yl)-9-(4-fluorophenyl)-N-(1-phenylpyridin-1-ium-4-yl)carbazol-3-amine?

The InChIKey is FRFRCYXBKQLWEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H27FN3OS/c44-28-14-16-30(17-15-28)47-38-12-6-4-10-34(38)37-26-32(19-21-39(37)47)46(31-22-24-45(25-23-31)29-8-2-1-3-9-29)33-18-20-35-40(27-33)48-42-36-11-5-7-13-41(36)49-43(35)42/h1-27H/q+1.

What are the key properties of N-([1]benzothiolo[3,2-b][1]benzofuran-7-yl)-9-(4-fluorophenyl)-N-(1-phenylpyridin-1-ium-4-yl)carbazol-3-amine?

N-([1]benzothiolo[3,2-b][1]benzofuran-7-yl)-9-(4-fluorophenyl)-N-(1-phenylpyridin-1-ium-4-yl)carbazol-3-amine has a molecular weight of 652.77 g/mol, XLogP of 11.78, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-([1]benzothiolo[3,2-b][1]benzofuran-7-yl)-9-(4-fluorophenyl)-N-(1-phenylpyridin-1-ium-4-yl)carbazol-3-amine is sourced from PubChem (CID 155617616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).