[(5Z)-2-[(E)-2-(4-ethoxyphenyl)ethenyl]-5-[(5-thiophen-2-yl-1H-pyrrol-2-yl)methylidene]pyrrol-1-ium-1-yl]-difluoroborane

C23H20BF2N2OS+ — CID 145065482

About [(5Z)-2-[(E)-2-(4-ethoxyphenyl)ethenyl]-5-[(5-thiophen-2-yl-1H-pyrrol-2-yl)methylidene]pyrrol-1-ium-1-yl]-difluoroborane

[(5Z)-2-[(E)-2-(4-ethoxyphenyl)ethenyl]-5-[(5-thiophen-2-yl-1H-pyrrol-2-yl)methylidene]pyrrol-1-ium-1-yl]-difluoroborane (PubChem CID 145065482) has the molecular formula C23H20BF2N2OS+ and a molecular weight of 421.30 g/mol. Its IUPAC name is [(5Z)-2-[(E)-2-(4-ethoxyphenyl)ethenyl]-5-[(5-thiophen-2-yl-1H-pyrrol-2-yl)methylidene]pyrrol-1-ium-1-yl]-difluoroborane.

Molecular Properties

• Compound Name: [(5Z)-2-[(E)-2-(4-ethoxyphenyl)ethenyl]-5-[(5-thiophen-2-yl-1H-pyrrol-2-yl)methylidene]pyrrol-1-ium-1-yl]-difluoroborane
• PubChem CID: 145065482
• Molecular Formula: C23H20BF2N2OS+
• Molecular Weight: 421.30 g/mol
• Exact Mass: 421.14
• IUPAC Name: [(5Z)-2-[(E)-2-(4-ethoxyphenyl)ethenyl]-5-[(5-thiophen-2-yl-1H-pyrrol-2-yl)methylidene]pyrrol-1-ium-1-yl]-difluoroborane
• SMILES: CCOc1ccc(/C=C/C2=[N+](B(F)F)/C(=C\c3ccc(-c4cccs4)[nH]3)C=C2)cc1
• InChI: InChI=1S/C23H19BF2N2OS/c1-2-29-21-12-6-17(7-13-21)5-9-19-10-11-20(28(19)24(25)26)16-18-8-14-22(27-18)23-4-3-15-30-23/h3-16H,2H2,1H3/p+1/b9-5+
• InChIKey: QRKBYXGTYXWTBD-WEVVVXLNSA-O
• XLogP: 6.14
• TPSA: 28.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	421.30
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(5Z)-2-[(E)-2-(4-ethoxyphenyl)ethenyl]-5-[(5-thiophen-2-yl-1H-pyrrol-2-yl)methylidene]pyrrol-1-ium-1-yl]-difluoroborane?

The IUPAC name of [(5Z)-2-[(E)-2-(4-ethoxyphenyl)ethenyl]-5-[(5-thiophen-2-yl-1H-pyrrol-2-yl)methylidene]pyrrol-1-ium-1-yl]-difluoroborane (CID 145065482) is [(5Z)-2-[(E)-2-(4-ethoxyphenyl)ethenyl]-5-[(5-thiophen-2-yl-1H-pyrrol-2-yl)methylidene]pyrrol-1-ium-1-yl]-difluoroborane.

What is the SMILES notation for [(5Z)-2-[(E)-2-(4-ethoxyphenyl)ethenyl]-5-[(5-thiophen-2-yl-1H-pyrrol-2-yl)methylidene]pyrrol-1-ium-1-yl]-difluoroborane?

The canonical SMILES for [(5Z)-2-[(E)-2-(4-ethoxyphenyl)ethenyl]-5-[(5-thiophen-2-yl-1H-pyrrol-2-yl)methylidene]pyrrol-1-ium-1-yl]-difluoroborane is CCOc1ccc(/C=C/C2=[N+](B(F)F)/C(=C\c3ccc(-c4cccs4)[nH]3)C=C2)cc1.

What is the InChIKey of [(5Z)-2-[(E)-2-(4-ethoxyphenyl)ethenyl]-5-[(5-thiophen-2-yl-1H-pyrrol-2-yl)methylidene]pyrrol-1-ium-1-yl]-difluoroborane?

The InChIKey is QRKBYXGTYXWTBD-WEVVVXLNSA-O. The full InChI is InChI=1S/C23H19BF2N2OS/c1-2-29-21-12-6-17(7-13-21)5-9-19-10-11-20(28(19)24(25)26)16-18-8-14-22(27-18)23-4-3-15-30-23/h3-16H,2H2,1H3/p+1/b9-5+.

What are the key properties of [(5Z)-2-[(E)-2-(4-ethoxyphenyl)ethenyl]-5-[(5-thiophen-2-yl-1H-pyrrol-2-yl)methylidene]pyrrol-1-ium-1-yl]-difluoroborane?

[(5Z)-2-[(E)-2-(4-ethoxyphenyl)ethenyl]-5-[(5-thiophen-2-yl-1H-pyrrol-2-yl)methylidene]pyrrol-1-ium-1-yl]-difluoroborane has a molecular weight of 421.30 g/mol, XLogP of 6.14, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [(5Z)-2-[(E)-2-(4-ethoxyphenyl)ethenyl]-5-[(5-thiophen-2-yl-1H-pyrrol-2-yl)methylidene]pyrrol-1-ium-1-yl]-difluoroborane is sourced from PubChem (CID 145065482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).