4-[4-difluoroboranyl-5-[(1E)-2,2,2-trifluoro-1-[2-(4-hydroxyphenyl)thieno[3,2-b]pyrrol-5-ylidene]ethyl]thieno[3,2-b]pyrrol-2-yl]phenol

C26H14BF5N2O2S2 — CID 139258907

About 4-[4-difluoroboranyl-5-[(1E)-2,2,2-trifluoro-1-[2-(4-hydroxyphenyl)thieno[3,2-b]pyrrol-5-ylidene]ethyl]thieno[3,2-b]pyrrol-2-yl]phenol

4-[4-difluoroboranyl-5-[(1E)-2,2,2-trifluoro-1-[2-(4-hydroxyphenyl)thieno[3,2-b]pyrrol-5-ylidene]ethyl]thieno[3,2-b]pyrrol-2-yl]phenol (PubChem CID 139258907) has the molecular formula C26H14BF5N2O2S2 and a molecular weight of 556.35 g/mol. Its IUPAC name is 4-[4-difluoroboranyl-5-[(1E)-2,2,2-trifluoro-1-[2-(4-hydroxyphenyl)thieno[3,2-b]pyrrol-5-ylidene]ethyl]thieno[3,2-b]pyrrol-2-yl]phenol.

Molecular Properties

• Compound Name: 4-[4-difluoroboranyl-5-[(1E)-2,2,2-trifluoro-1-[2-(4-hydroxyphenyl)thieno[3,2-b]pyrrol-5-ylidene]ethyl]thieno[3,2-b]pyrrol-2-yl]phenol
• PubChem CID: 139258907
• Molecular Formula: C26H14BF5N2O2S2
• Molecular Weight: 556.35 g/mol
• Exact Mass: 556.05
• IUPAC Name: 4-[4-difluoroboranyl-5-[(1E)-2,2,2-trifluoro-1-[2-(4-hydroxyphenyl)thieno[3,2-b]pyrrol-5-ylidene]ethyl]thieno[3,2-b]pyrrol-2-yl]phenol
• SMILES: Oc1ccc(-c2cc3c(s2)=C/C(=C(/c2cc4sc(-c5ccc(O)cc5)cc4n2B(F)F)C(F)(F)F)N=3)cc1
• InChI: InChI=1S/C26H14BF5N2O2S2/c28-26(29,30)25(18-10-23-17(33-18)9-21(37-23)13-1-5-15(35)6-2-13)20-12-24-19(34(20)27(31)32)11-22(38-24)14-3-7-16(36)8-4-14/h1-12,35-36H/b25-18+
• InChIKey: CEFIGMIIVAXPOQ-XIEYBQDHSA-N
• XLogP: 6.67
• TPSA: 57.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.35
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	2
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 4-[4-difluoroboranyl-5-[(1E)-2,2,2-trifluoro-1-[2-(4-hydroxyphenyl)thieno[3,2-b]pyrrol-5-ylidene]ethyl]thieno[3,2-b]pyrrol-2-yl]phenol?

The IUPAC name of 4-[4-difluoroboranyl-5-[(1E)-2,2,2-trifluoro-1-[2-(4-hydroxyphenyl)thieno[3,2-b]pyrrol-5-ylidene]ethyl]thieno[3,2-b]pyrrol-2-yl]phenol (CID 139258907) is 4-[4-difluoroboranyl-5-[(1E)-2,2,2-trifluoro-1-[2-(4-hydroxyphenyl)thieno[3,2-b]pyrrol-5-ylidene]ethyl]thieno[3,2-b]pyrrol-2-yl]phenol.

What is the SMILES notation for 4-[4-difluoroboranyl-5-[(1E)-2,2,2-trifluoro-1-[2-(4-hydroxyphenyl)thieno[3,2-b]pyrrol-5-ylidene]ethyl]thieno[3,2-b]pyrrol-2-yl]phenol?

The canonical SMILES for 4-[4-difluoroboranyl-5-[(1E)-2,2,2-trifluoro-1-[2-(4-hydroxyphenyl)thieno[3,2-b]pyrrol-5-ylidene]ethyl]thieno[3,2-b]pyrrol-2-yl]phenol is Oc1ccc(-c2cc3c(s2)=C/C(=C(/c2cc4sc(-c5ccc(O)cc5)cc4n2B(F)F)C(F)(F)F)N=3)cc1.

What is the InChIKey of 4-[4-difluoroboranyl-5-[(1E)-2,2,2-trifluoro-1-[2-(4-hydroxyphenyl)thieno[3,2-b]pyrrol-5-ylidene]ethyl]thieno[3,2-b]pyrrol-2-yl]phenol?

The InChIKey is CEFIGMIIVAXPOQ-XIEYBQDHSA-N. The full InChI is InChI=1S/C26H14BF5N2O2S2/c28-26(29,30)25(18-10-23-17(33-18)9-21(37-23)13-1-5-15(35)6-2-13)20-12-24-19(34(20)27(31)32)11-22(38-24)14-3-7-16(36)8-4-14/h1-12,35-36H/b25-18+.

What are the key properties of 4-[4-difluoroboranyl-5-[(1E)-2,2,2-trifluoro-1-[2-(4-hydroxyphenyl)thieno[3,2-b]pyrrol-5-ylidene]ethyl]thieno[3,2-b]pyrrol-2-yl]phenol?

4-[4-difluoroboranyl-5-[(1E)-2,2,2-trifluoro-1-[2-(4-hydroxyphenyl)thieno[3,2-b]pyrrol-5-ylidene]ethyl]thieno[3,2-b]pyrrol-2-yl]phenol has a molecular weight of 556.35 g/mol, XLogP of 6.67, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-difluoroboranyl-5-[(1E)-2,2,2-trifluoro-1-[2-(4-hydroxyphenyl)thieno[3,2-b]pyrrol-5-ylidene]ethyl]thieno[3,2-b]pyrrol-2-yl]phenol is sourced from PubChem (CID 139258907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).