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

C26H14BF5N2S2 — CID 139258901

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

difluoro-[2-phenyl-5-[(1E)-2,2,2-trifluoro-1-(2-phenylthieno[3,2-b]pyrrol-5-ylidene)ethyl]thieno[3,2-b]pyrrol-4-yl]borane (PubChem CID 139258901) has the molecular formula C26H14BF5N2S2 and a molecular weight of 524.35 g/mol. Its IUPAC name is difluoro-[2-phenyl-5-[(1E)-2,2,2-trifluoro-1-(2-phenylthieno[3,2-b]pyrrol-5-ylidene)ethyl]thieno[3,2-b]pyrrol-4-yl]borane.

Molecular Properties

• Compound Name: difluoro-[2-phenyl-5-[(1E)-2,2,2-trifluoro-1-(2-phenylthieno[3,2-b]pyrrol-5-ylidene)ethyl]thieno[3,2-b]pyrrol-4-yl]borane
• PubChem CID: 139258901
• Molecular Formula: C26H14BF5N2S2
• Molecular Weight: 524.35 g/mol
• Exact Mass: 524.06
• IUPAC Name: difluoro-[2-phenyl-5-[(1E)-2,2,2-trifluoro-1-(2-phenylthieno[3,2-b]pyrrol-5-ylidene)ethyl]thieno[3,2-b]pyrrol-4-yl]borane
• SMILES: FB(F)n1c(/C(=C2/C=c3sc(-c4ccccc4)cc3=N2)C(F)(F)F)cc2sc(-c3ccccc3)cc21
• InChI: InChI=1S/C26H14BF5N2S2/c28-26(29,30)25(18-12-23-17(33-18)11-21(35-23)15-7-3-1-4-8-15)20-14-24-19(34(20)27(31)32)13-22(36-24)16-9-5-2-6-10-16/h1-14H/b25-18+
• InChIKey: XGNFXTRCBUERKI-XIEYBQDHSA-N
• XLogP: 7.26
• TPSA: 17.29 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.35
LogP ≤ 5	7.26
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 difluoro-[2-phenyl-5-[(1E)-2,2,2-trifluoro-1-(2-phenylthieno[3,2-b]pyrrol-5-ylidene)ethyl]thieno[3,2-b]pyrrol-4-yl]borane?

The IUPAC name of difluoro-[2-phenyl-5-[(1E)-2,2,2-trifluoro-1-(2-phenylthieno[3,2-b]pyrrol-5-ylidene)ethyl]thieno[3,2-b]pyrrol-4-yl]borane (CID 139258901) is difluoro-[2-phenyl-5-[(1E)-2,2,2-trifluoro-1-(2-phenylthieno[3,2-b]pyrrol-5-ylidene)ethyl]thieno[3,2-b]pyrrol-4-yl]borane.

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

The canonical SMILES for difluoro-[2-phenyl-5-[(1E)-2,2,2-trifluoro-1-(2-phenylthieno[3,2-b]pyrrol-5-ylidene)ethyl]thieno[3,2-b]pyrrol-4-yl]borane is FB(F)n1c(/C(=C2/C=c3sc(-c4ccccc4)cc3=N2)C(F)(F)F)cc2sc(-c3ccccc3)cc21.

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

The InChIKey is XGNFXTRCBUERKI-XIEYBQDHSA-N. The full InChI is InChI=1S/C26H14BF5N2S2/c28-26(29,30)25(18-12-23-17(33-18)11-21(35-23)15-7-3-1-4-8-15)20-14-24-19(34(20)27(31)32)13-22(36-24)16-9-5-2-6-10-16/h1-14H/b25-18+.

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

difluoro-[2-phenyl-5-[(1E)-2,2,2-trifluoro-1-(2-phenylthieno[3,2-b]pyrrol-5-ylidene)ethyl]thieno[3,2-b]pyrrol-4-yl]borane has a molecular weight of 524.35 g/mol, XLogP of 7.26, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for difluoro-[2-phenyl-5-[(1E)-2,2,2-trifluoro-1-(2-phenylthieno[3,2-b]pyrrol-5-ylidene)ethyl]thieno[3,2-b]pyrrol-4-yl]borane is sourced from PubChem (CID 139258901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).