difluoro-[2-thiophen-2-yl-5-[(1E)-2,2,2-trifluoro-1-(2-thiophen-2-ylthieno[3,2-b]pyrrol-5-ylidene)ethyl]thieno[3,2-b]pyrrol-4-yl]borane

C22H10BF5N2S4 — CID 139258905

About difluoro-[2-thiophen-2-yl-5-[(1E)-2,2,2-trifluoro-1-(2-thiophen-2-ylthieno[3,2-b]pyrrol-5-ylidene)ethyl]thieno[3,2-b]pyrrol-4-yl]borane

difluoro-[2-thiophen-2-yl-5-[(1E)-2,2,2-trifluoro-1-(2-thiophen-2-ylthieno[3,2-b]pyrrol-5-ylidene)ethyl]thieno[3,2-b]pyrrol-4-yl]borane (PubChem CID 139258905) has the molecular formula C22H10BF5N2S4 and a molecular weight of 536.41 g/mol. Its IUPAC name is difluoro-[2-thiophen-2-yl-5-[(1E)-2,2,2-trifluoro-1-(2-thiophen-2-ylthieno[3,2-b]pyrrol-5-ylidene)ethyl]thieno[3,2-b]pyrrol-4-yl]borane.

Molecular Properties

• Compound Name: difluoro-[2-thiophen-2-yl-5-[(1E)-2,2,2-trifluoro-1-(2-thiophen-2-ylthieno[3,2-b]pyrrol-5-ylidene)ethyl]thieno[3,2-b]pyrrol-4-yl]borane
• PubChem CID: 139258905
• Molecular Formula: C22H10BF5N2S4
• Molecular Weight: 536.41 g/mol
• Exact Mass: 535.97
• IUPAC Name: difluoro-[2-thiophen-2-yl-5-[(1E)-2,2,2-trifluoro-1-(2-thiophen-2-ylthieno[3,2-b]pyrrol-5-ylidene)ethyl]thieno[3,2-b]pyrrol-4-yl]borane
• SMILES: FB(F)n1c(/C(=C2/C=c3sc(-c4cccs4)cc3=N2)C(F)(F)F)cc2sc(-c3cccs3)cc21
• InChI: InChI=1S/C22H10BF5N2S4/c24-22(25,26)21(12-8-17-11(29-12)7-19(33-17)15-3-1-5-31-15)14-10-18-13(30(14)23(27)28)9-20(34-18)16-4-2-6-32-16/h1-10H/b21-12+
• InChIKey: LGMKKMXPHWKLAT-CIAFOILYSA-N
• XLogP: 7.38
• TPSA: 17.29 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.41
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of difluoro-[2-thiophen-2-yl-5-[(1E)-2,2,2-trifluoro-1-(2-thiophen-2-ylthieno[3,2-b]pyrrol-5-ylidene)ethyl]thieno[3,2-b]pyrrol-4-yl]borane?

The IUPAC name of difluoro-[2-thiophen-2-yl-5-[(1E)-2,2,2-trifluoro-1-(2-thiophen-2-ylthieno[3,2-b]pyrrol-5-ylidene)ethyl]thieno[3,2-b]pyrrol-4-yl]borane (CID 139258905) is difluoro-[2-thiophen-2-yl-5-[(1E)-2,2,2-trifluoro-1-(2-thiophen-2-ylthieno[3,2-b]pyrrol-5-ylidene)ethyl]thieno[3,2-b]pyrrol-4-yl]borane.

What is the SMILES notation for difluoro-[2-thiophen-2-yl-5-[(1E)-2,2,2-trifluoro-1-(2-thiophen-2-ylthieno[3,2-b]pyrrol-5-ylidene)ethyl]thieno[3,2-b]pyrrol-4-yl]borane?

The canonical SMILES for difluoro-[2-thiophen-2-yl-5-[(1E)-2,2,2-trifluoro-1-(2-thiophen-2-ylthieno[3,2-b]pyrrol-5-ylidene)ethyl]thieno[3,2-b]pyrrol-4-yl]borane is FB(F)n1c(/C(=C2/C=c3sc(-c4cccs4)cc3=N2)C(F)(F)F)cc2sc(-c3cccs3)cc21.

What is the InChIKey of difluoro-[2-thiophen-2-yl-5-[(1E)-2,2,2-trifluoro-1-(2-thiophen-2-ylthieno[3,2-b]pyrrol-5-ylidene)ethyl]thieno[3,2-b]pyrrol-4-yl]borane?

The InChIKey is LGMKKMXPHWKLAT-CIAFOILYSA-N. The full InChI is InChI=1S/C22H10BF5N2S4/c24-22(25,26)21(12-8-17-11(29-12)7-19(33-17)15-3-1-5-31-15)14-10-18-13(30(14)23(27)28)9-20(34-18)16-4-2-6-32-16/h1-10H/b21-12+.

What are the key properties of difluoro-[2-thiophen-2-yl-5-[(1E)-2,2,2-trifluoro-1-(2-thiophen-2-ylthieno[3,2-b]pyrrol-5-ylidene)ethyl]thieno[3,2-b]pyrrol-4-yl]borane?

difluoro-[2-thiophen-2-yl-5-[(1E)-2,2,2-trifluoro-1-(2-thiophen-2-ylthieno[3,2-b]pyrrol-5-ylidene)ethyl]thieno[3,2-b]pyrrol-4-yl]borane has a molecular weight of 536.41 g/mol, XLogP of 7.38, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for difluoro-[2-thiophen-2-yl-5-[(1E)-2,2,2-trifluoro-1-(2-thiophen-2-ylthieno[3,2-b]pyrrol-5-ylidene)ethyl]thieno[3,2-b]pyrrol-4-yl]borane is sourced from PubChem (CID 139258905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).