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

C14H4BBr2F5N2S2 — CID 139258900

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

[2-bromo-5-[(1E)-1-(2-bromothieno[3,2-b]pyrrol-5-ylidene)-2,2,2-trifluoroethyl]thieno[3,2-b]pyrrol-4-yl]-difluoroborane (PubChem CID 139258900) has the molecular formula C14H4BBr2F5N2S2 and a molecular weight of 529.94 g/mol. Its IUPAC name is [2-bromo-5-[(1E)-1-(2-bromothieno[3,2-b]pyrrol-5-ylidene)-2,2,2-trifluoroethyl]thieno[3,2-b]pyrrol-4-yl]-difluoroborane.

Molecular Properties

• Compound Name: [2-bromo-5-[(1E)-1-(2-bromothieno[3,2-b]pyrrol-5-ylidene)-2,2,2-trifluoroethyl]thieno[3,2-b]pyrrol-4-yl]-difluoroborane
• PubChem CID: 139258900
• Molecular Formula: C14H4BBr2F5N2S2
• Molecular Weight: 529.94 g/mol
• Exact Mass: 527.82
• IUPAC Name: [2-bromo-5-[(1E)-1-(2-bromothieno[3,2-b]pyrrol-5-ylidene)-2,2,2-trifluoroethyl]thieno[3,2-b]pyrrol-4-yl]-difluoroborane
• SMILES: FB(F)n1c(/C(=C2/C=c3sc(Br)cc3=N2)C(F)(F)F)cc2sc(Br)cc21
• InChI: InChI=1S/C14H4BBr2F5N2S2/c16-11-2-5-9(25-11)1-6(23-5)13(14(18,19)20)8-3-10-7(4-12(17)26-10)24(8)15(21)22/h1-4H/b13-6+
• InChIKey: KXQSTXGIYUDOBJ-AWNIVKPZSA-N
• XLogP: 5.45
• TPSA: 17.29 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.94
LogP ≤ 5	5.45
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-bromo-5-[(1E)-1-(2-bromothieno[3,2-b]pyrrol-5-ylidene)-2,2,2-trifluoroethyl]thieno[3,2-b]pyrrol-4-yl]-difluoroborane?

The IUPAC name of [2-bromo-5-[(1E)-1-(2-bromothieno[3,2-b]pyrrol-5-ylidene)-2,2,2-trifluoroethyl]thieno[3,2-b]pyrrol-4-yl]-difluoroborane (CID 139258900) is [2-bromo-5-[(1E)-1-(2-bromothieno[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-bromo-5-[(1E)-1-(2-bromothieno[3,2-b]pyrrol-5-ylidene)-2,2,2-trifluoroethyl]thieno[3,2-b]pyrrol-4-yl]-difluoroborane?

The canonical SMILES for [2-bromo-5-[(1E)-1-(2-bromothieno[3,2-b]pyrrol-5-ylidene)-2,2,2-trifluoroethyl]thieno[3,2-b]pyrrol-4-yl]-difluoroborane is FB(F)n1c(/C(=C2/C=c3sc(Br)cc3=N2)C(F)(F)F)cc2sc(Br)cc21.

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

The InChIKey is KXQSTXGIYUDOBJ-AWNIVKPZSA-N. The full InChI is InChI=1S/C14H4BBr2F5N2S2/c16-11-2-5-9(25-11)1-6(23-5)13(14(18,19)20)8-3-10-7(4-12(17)26-10)24(8)15(21)22/h1-4H/b13-6+.

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

[2-bromo-5-[(1E)-1-(2-bromothieno[3,2-b]pyrrol-5-ylidene)-2,2,2-trifluoroethyl]thieno[3,2-b]pyrrol-4-yl]-difluoroborane has a molecular weight of 529.94 g/mol, XLogP of 5.45, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [2-bromo-5-[(1E)-1-(2-bromothieno[3,2-b]pyrrol-5-ylidene)-2,2,2-trifluoroethyl]thieno[3,2-b]pyrrol-4-yl]-difluoroborane is sourced from PubChem (CID 139258900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).