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

C38H22BF5N2O2S2 — CID 139258904

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

difluoro-[2-(4-phenylphenoxy)-5-[(1E)-2,2,2-trifluoro-1-[2-(4-phenylphenoxy)thieno[3,2-b]pyrrol-5-ylidene]ethyl]thieno[3,2-b]pyrrol-4-yl]borane (PubChem CID 139258904) has the molecular formula C38H22BF5N2O2S2 and a molecular weight of 708.54 g/mol. Its IUPAC name is difluoro-[2-(4-phenylphenoxy)-5-[(1E)-2,2,2-trifluoro-1-[2-(4-phenylphenoxy)thieno[3,2-b]pyrrol-5-ylidene]ethyl]thieno[3,2-b]pyrrol-4-yl]borane.

Molecular Properties

• Compound Name: difluoro-[2-(4-phenylphenoxy)-5-[(1E)-2,2,2-trifluoro-1-[2-(4-phenylphenoxy)thieno[3,2-b]pyrrol-5-ylidene]ethyl]thieno[3,2-b]pyrrol-4-yl]borane
• PubChem CID: 139258904
• Molecular Formula: C38H22BF5N2O2S2
• Molecular Weight: 708.54 g/mol
• Exact Mass: 708.11
• IUPAC Name: difluoro-[2-(4-phenylphenoxy)-5-[(1E)-2,2,2-trifluoro-1-[2-(4-phenylphenoxy)thieno[3,2-b]pyrrol-5-ylidene]ethyl]thieno[3,2-b]pyrrol-4-yl]borane
• SMILES: FB(F)n1c(/C(=C2/C=c3sc(Oc4ccc(-c5ccccc5)cc4)cc3=N2)C(F)(F)F)cc2sc(Oc3ccc(-c4ccccc4)cc3)cc21
• InChI: InChI=1S/C38H22BF5N2O2S2/c40-38(41,42)37(30-19-33-29(45-30)20-35(49-33)47-27-15-11-25(12-16-27)23-7-3-1-4-8-23)32-21-34-31(46(32)39(43)44)22-36(50-34)48-28-17-13-26(14-18-28)24-9-5-2-6-10-24/h1-22H/b37-30+
• InChIKey: BKPQZOLXHASNRN-GGFUHWEBSA-N
• XLogP: 10.84
• TPSA: 35.75 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.54
LogP ≤ 5	10.84
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-(4-phenylphenoxy)-5-[(1E)-2,2,2-trifluoro-1-[2-(4-phenylphenoxy)thieno[3,2-b]pyrrol-5-ylidene]ethyl]thieno[3,2-b]pyrrol-4-yl]borane?

The IUPAC name of difluoro-[2-(4-phenylphenoxy)-5-[(1E)-2,2,2-trifluoro-1-[2-(4-phenylphenoxy)thieno[3,2-b]pyrrol-5-ylidene]ethyl]thieno[3,2-b]pyrrol-4-yl]borane (CID 139258904) is difluoro-[2-(4-phenylphenoxy)-5-[(1E)-2,2,2-trifluoro-1-[2-(4-phenylphenoxy)thieno[3,2-b]pyrrol-5-ylidene]ethyl]thieno[3,2-b]pyrrol-4-yl]borane.

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

The canonical SMILES for difluoro-[2-(4-phenylphenoxy)-5-[(1E)-2,2,2-trifluoro-1-[2-(4-phenylphenoxy)thieno[3,2-b]pyrrol-5-ylidene]ethyl]thieno[3,2-b]pyrrol-4-yl]borane is FB(F)n1c(/C(=C2/C=c3sc(Oc4ccc(-c5ccccc5)cc4)cc3=N2)C(F)(F)F)cc2sc(Oc3ccc(-c4ccccc4)cc3)cc21.

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

The InChIKey is BKPQZOLXHASNRN-GGFUHWEBSA-N. The full InChI is InChI=1S/C38H22BF5N2O2S2/c40-38(41,42)37(30-19-33-29(45-30)20-35(49-33)47-27-15-11-25(12-16-27)23-7-3-1-4-8-23)32-21-34-31(46(32)39(43)44)22-36(50-34)48-28-17-13-26(14-18-28)24-9-5-2-6-10-24/h1-22H/b37-30+.

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

difluoro-[2-(4-phenylphenoxy)-5-[(1E)-2,2,2-trifluoro-1-[2-(4-phenylphenoxy)thieno[3,2-b]pyrrol-5-ylidene]ethyl]thieno[3,2-b]pyrrol-4-yl]borane has a molecular weight of 708.54 g/mol, XLogP of 10.84, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for difluoro-[2-(4-phenylphenoxy)-5-[(1E)-2,2,2-trifluoro-1-[2-(4-phenylphenoxy)thieno[3,2-b]pyrrol-5-ylidene]ethyl]thieno[3,2-b]pyrrol-4-yl]borane is sourced from PubChem (CID 139258904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).