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

C28H18BF5N2O2S2 — CID 139258906

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

difluoro-[2-(4-methoxyphenyl)-5-[(1E)-2,2,2-trifluoro-1-[2-(4-methoxyphenyl)thieno[3,2-b]pyrrol-5-ylidene]ethyl]thieno[3,2-b]pyrrol-4-yl]borane (PubChem CID 139258906) has the molecular formula C28H18BF5N2O2S2 and a molecular weight of 584.40 g/mol. Its IUPAC name is difluoro-[2-(4-methoxyphenyl)-5-[(1E)-2,2,2-trifluoro-1-[2-(4-methoxyphenyl)thieno[3,2-b]pyrrol-5-ylidene]ethyl]thieno[3,2-b]pyrrol-4-yl]borane.

Molecular Properties

• Compound Name: difluoro-[2-(4-methoxyphenyl)-5-[(1E)-2,2,2-trifluoro-1-[2-(4-methoxyphenyl)thieno[3,2-b]pyrrol-5-ylidene]ethyl]thieno[3,2-b]pyrrol-4-yl]borane
• PubChem CID: 139258906
• Molecular Formula: C28H18BF5N2O2S2
• Molecular Weight: 584.40 g/mol
• Exact Mass: 584.08
• IUPAC Name: difluoro-[2-(4-methoxyphenyl)-5-[(1E)-2,2,2-trifluoro-1-[2-(4-methoxyphenyl)thieno[3,2-b]pyrrol-5-ylidene]ethyl]thieno[3,2-b]pyrrol-4-yl]borane
• SMILES: COc1ccc(-c2cc3c(s2)=C/C(=C(/c2cc4sc(-c5ccc(OC)cc5)cc4n2B(F)F)C(F)(F)F)N=3)cc1
• InChI: InChI=1S/C28H18BF5N2O2S2/c1-37-17-7-3-15(4-8-17)23-11-19-25(39-23)12-20(35-19)27(28(30,31)32)22-14-26-21(36(22)29(33)34)13-24(40-26)16-5-9-18(38-2)10-6-16/h3-14H,1-2H3/b27-20+
• InChIKey: CFEGGSZXPFWFFQ-NHFJDJAPSA-N
• XLogP: 7.27
• TPSA: 35.75 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.40
LogP ≤ 5	7.27
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-methoxyphenyl)-5-[(1E)-2,2,2-trifluoro-1-[2-(4-methoxyphenyl)thieno[3,2-b]pyrrol-5-ylidene]ethyl]thieno[3,2-b]pyrrol-4-yl]borane?

The IUPAC name of difluoro-[2-(4-methoxyphenyl)-5-[(1E)-2,2,2-trifluoro-1-[2-(4-methoxyphenyl)thieno[3,2-b]pyrrol-5-ylidene]ethyl]thieno[3,2-b]pyrrol-4-yl]borane (CID 139258906) is difluoro-[2-(4-methoxyphenyl)-5-[(1E)-2,2,2-trifluoro-1-[2-(4-methoxyphenyl)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-methoxyphenyl)-5-[(1E)-2,2,2-trifluoro-1-[2-(4-methoxyphenyl)thieno[3,2-b]pyrrol-5-ylidene]ethyl]thieno[3,2-b]pyrrol-4-yl]borane?

The canonical SMILES for difluoro-[2-(4-methoxyphenyl)-5-[(1E)-2,2,2-trifluoro-1-[2-(4-methoxyphenyl)thieno[3,2-b]pyrrol-5-ylidene]ethyl]thieno[3,2-b]pyrrol-4-yl]borane is COc1ccc(-c2cc3c(s2)=C/C(=C(/c2cc4sc(-c5ccc(OC)cc5)cc4n2B(F)F)C(F)(F)F)N=3)cc1.

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

The InChIKey is CFEGGSZXPFWFFQ-NHFJDJAPSA-N. The full InChI is InChI=1S/C28H18BF5N2O2S2/c1-37-17-7-3-15(4-8-17)23-11-19-25(39-23)12-20(35-19)27(28(30,31)32)22-14-26-21(36(22)29(33)34)13-24(40-26)16-5-9-18(38-2)10-6-16/h3-14H,1-2H3/b27-20+.

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

difluoro-[2-(4-methoxyphenyl)-5-[(1E)-2,2,2-trifluoro-1-[2-(4-methoxyphenyl)thieno[3,2-b]pyrrol-5-ylidene]ethyl]thieno[3,2-b]pyrrol-4-yl]borane has a molecular weight of 584.40 g/mol, XLogP of 7.27, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for difluoro-[2-(4-methoxyphenyl)-5-[(1E)-2,2,2-trifluoro-1-[2-(4-methoxyphenyl)thieno[3,2-b]pyrrol-5-ylidene]ethyl]thieno[3,2-b]pyrrol-4-yl]borane is sourced from PubChem (CID 139258906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).