[2-ethenyl-5-[(1E)-1-(2-ethenylthieno[3,2-b]pyrrol-5-ylidene)-2,2,2-trifluoroethyl]thieno[3,2-b]pyrrol-4-yl]-difluoroborane

C18H10BF5N2S2 — CID 139213364

About [2-ethenyl-5-[(1E)-1-(2-ethenylthieno[3,2-b]pyrrol-5-ylidene)-2,2,2-trifluoroethyl]thieno[3,2-b]pyrrol-4-yl]-difluoroborane

[2-ethenyl-5-[(1E)-1-(2-ethenylthieno[3,2-b]pyrrol-5-ylidene)-2,2,2-trifluoroethyl]thieno[3,2-b]pyrrol-4-yl]-difluoroborane (PubChem CID 139213364) has the molecular formula C18H10BF5N2S2 and a molecular weight of 424.23 g/mol. Its IUPAC name is [2-ethenyl-5-[(1E)-1-(2-ethenylthieno[3,2-b]pyrrol-5-ylidene)-2,2,2-trifluoroethyl]thieno[3,2-b]pyrrol-4-yl]-difluoroborane.

Molecular Properties

• Compound Name: [2-ethenyl-5-[(1E)-1-(2-ethenylthieno[3,2-b]pyrrol-5-ylidene)-2,2,2-trifluoroethyl]thieno[3,2-b]pyrrol-4-yl]-difluoroborane
• PubChem CID: 139213364
• Molecular Formula: C18H10BF5N2S2
• Molecular Weight: 424.23 g/mol
• Exact Mass: 424.03
• IUPAC Name: [2-ethenyl-5-[(1E)-1-(2-ethenylthieno[3,2-b]pyrrol-5-ylidene)-2,2,2-trifluoroethyl]thieno[3,2-b]pyrrol-4-yl]-difluoroborane
• SMILES: C=Cc1cc2c(s1)=C/C(=C(/c1cc3sc(C=C)cc3n1B(F)F)C(F)(F)F)N=2
• InChI: InChI=1S/C18H10BF5N2S2/c1-3-9-5-11-15(27-9)7-12(25-11)17(18(20,21)22)14-8-16-13(26(14)19(23)24)6-10(4-2)28-16/h3-8H,1-2H2/b17-12+
• InChIKey: GFJZMEQJAWMNHE-SFQUDFHCSA-N
• XLogP: 5.21
• TPSA: 17.29 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	424.23
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-ethenyl-5-[(1E)-1-(2-ethenylthieno[3,2-b]pyrrol-5-ylidene)-2,2,2-trifluoroethyl]thieno[3,2-b]pyrrol-4-yl]-difluoroborane?

The IUPAC name of [2-ethenyl-5-[(1E)-1-(2-ethenylthieno[3,2-b]pyrrol-5-ylidene)-2,2,2-trifluoroethyl]thieno[3,2-b]pyrrol-4-yl]-difluoroborane (CID 139213364) is [2-ethenyl-5-[(1E)-1-(2-ethenylthieno[3,2-b]pyrrol-5-ylidene)-2,2,2-trifluoroethyl]thieno[3,2-b]pyrrol-4-yl]-difluoroborane.

What is the SMILES notation for [2-ethenyl-5-[(1E)-1-(2-ethenylthieno[3,2-b]pyrrol-5-ylidene)-2,2,2-trifluoroethyl]thieno[3,2-b]pyrrol-4-yl]-difluoroborane?

The canonical SMILES for [2-ethenyl-5-[(1E)-1-(2-ethenylthieno[3,2-b]pyrrol-5-ylidene)-2,2,2-trifluoroethyl]thieno[3,2-b]pyrrol-4-yl]-difluoroborane is C=Cc1cc2c(s1)=C/C(=C(/c1cc3sc(C=C)cc3n1B(F)F)C(F)(F)F)N=2.

What is the InChIKey of [2-ethenyl-5-[(1E)-1-(2-ethenylthieno[3,2-b]pyrrol-5-ylidene)-2,2,2-trifluoroethyl]thieno[3,2-b]pyrrol-4-yl]-difluoroborane?

The InChIKey is GFJZMEQJAWMNHE-SFQUDFHCSA-N. The full InChI is InChI=1S/C18H10BF5N2S2/c1-3-9-5-11-15(27-9)7-12(25-11)17(18(20,21)22)14-8-16-13(26(14)19(23)24)6-10(4-2)28-16/h3-8H,1-2H2/b17-12+.

What are the key properties of [2-ethenyl-5-[(1E)-1-(2-ethenylthieno[3,2-b]pyrrol-5-ylidene)-2,2,2-trifluoroethyl]thieno[3,2-b]pyrrol-4-yl]-difluoroborane?

[2-ethenyl-5-[(1E)-1-(2-ethenylthieno[3,2-b]pyrrol-5-ylidene)-2,2,2-trifluoroethyl]thieno[3,2-b]pyrrol-4-yl]-difluoroborane has a molecular weight of 424.23 g/mol, XLogP of 5.21, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [2-ethenyl-5-[(1E)-1-(2-ethenylthieno[3,2-b]pyrrol-5-ylidene)-2,2,2-trifluoroethyl]thieno[3,2-b]pyrrol-4-yl]-difluoroborane is sourced from PubChem (CID 139213364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).