1-difluoroboranyl-2-[(Z)-[5-[(E)-2-[4-[2-oxo-2-[4-[(2-sulfosulfanylacetyl)amino]butylamino]ethoxy]phenyl]ethenyl]pyrrol-2-ylidene]methyl]-5-thiophen-2-ylpyrrole

C29H29BF2N4O6S3 — CID 11158276

About 1-difluoroboranyl-2-[(Z)-[5-[(E)-2-[4-[2-oxo-2-[4-[(2-sulfosulfanylacetyl)amino]butylamino]ethoxy]phenyl]ethenyl]pyrrol-2-ylidene]methyl]-5-thiophen-2-ylpyrrole

1-difluoroboranyl-2-[(Z)-[5-[(E)-2-[4-[2-oxo-2-[4-[(2-sulfosulfanylacetyl)amino]butylamino]ethoxy]phenyl]ethenyl]pyrrol-2-ylidene]methyl]-5-thiophen-2-ylpyrrole (PubChem CID 11158276) has the molecular formula C29H29BF2N4O6S3 and a molecular weight of 674.58 g/mol. Its IUPAC name is 1-difluoroboranyl-2-[(Z)-[5-[(E)-2-[4-[2-oxo-2-[4-[(2-sulfosulfanylacetyl)amino]butylamino]ethoxy]phenyl]ethenyl]pyrrol-2-ylidene]methyl]-5-thiophen-2-ylpyrrole.

Molecular Properties

• Compound Name: 1-difluoroboranyl-2-[(Z)-[5-[(E)-2-[4-[2-oxo-2-[4-[(2-sulfosulfanylacetyl)amino]butylamino]ethoxy]phenyl]ethenyl]pyrrol-2-ylidene]methyl]-5-thiophen-2-ylpyrrole
• PubChem CID: 11158276
• Molecular Formula: C29H29BF2N4O6S3
• Molecular Weight: 674.58 g/mol
• Exact Mass: 674.13
• IUPAC Name: 1-difluoroboranyl-2-[(Z)-[5-[(E)-2-[4-[2-oxo-2-[4-[(2-sulfosulfanylacetyl)amino]butylamino]ethoxy]phenyl]ethenyl]pyrrol-2-ylidene]methyl]-5-thiophen-2-ylpyrrole
• SMILES: O=C(COc1ccc(/C=C/C2=N/C(=C\c3ccc(-c4cccs4)n3B(F)F)C=C2)cc1)NCCCCNC(=O)CSS(=O)(=O)O
• InChI: InChI=1S/C29H29BF2N4O6S3/c31-30(32)36-24(11-14-26(36)27-4-3-17-43-27)18-23-10-9-22(35-23)8-5-21-6-12-25(13-7-21)42-19-28(37)33-15-1-2-16-34-29(38)20-44-45(39,40)41/h3-14,17-18H,1-2,15-16,19-20H2,(H,33,37)(H,34,38)(H,39,40,41)/b8-5+,23-18-
• InChIKey: GUDVITHYBXJDPM-DOZORJCYSA-N
• XLogP: 4.98
• TPSA: 139.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	674.58
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-difluoroboranyl-2-[(Z)-[5-[(E)-2-[4-[2-oxo-2-[4-[(2-sulfosulfanylacetyl)amino]butylamino]ethoxy]phenyl]ethenyl]pyrrol-2-ylidene]methyl]-5-thiophen-2-ylpyrrole?

The IUPAC name of 1-difluoroboranyl-2-[(Z)-[5-[(E)-2-[4-[2-oxo-2-[4-[(2-sulfosulfanylacetyl)amino]butylamino]ethoxy]phenyl]ethenyl]pyrrol-2-ylidene]methyl]-5-thiophen-2-ylpyrrole (CID 11158276) is 1-difluoroboranyl-2-[(Z)-[5-[(E)-2-[4-[2-oxo-2-[4-[(2-sulfosulfanylacetyl)amino]butylamino]ethoxy]phenyl]ethenyl]pyrrol-2-ylidene]methyl]-5-thiophen-2-ylpyrrole.

What is the SMILES notation for 1-difluoroboranyl-2-[(Z)-[5-[(E)-2-[4-[2-oxo-2-[4-[(2-sulfosulfanylacetyl)amino]butylamino]ethoxy]phenyl]ethenyl]pyrrol-2-ylidene]methyl]-5-thiophen-2-ylpyrrole?

The canonical SMILES for 1-difluoroboranyl-2-[(Z)-[5-[(E)-2-[4-[2-oxo-2-[4-[(2-sulfosulfanylacetyl)amino]butylamino]ethoxy]phenyl]ethenyl]pyrrol-2-ylidene]methyl]-5-thiophen-2-ylpyrrole is O=C(COc1ccc(/C=C/C2=N/C(=C\c3ccc(-c4cccs4)n3B(F)F)C=C2)cc1)NCCCCNC(=O)CSS(=O)(=O)O.

What is the InChIKey of 1-difluoroboranyl-2-[(Z)-[5-[(E)-2-[4-[2-oxo-2-[4-[(2-sulfosulfanylacetyl)amino]butylamino]ethoxy]phenyl]ethenyl]pyrrol-2-ylidene]methyl]-5-thiophen-2-ylpyrrole?

The InChIKey is GUDVITHYBXJDPM-DOZORJCYSA-N. The full InChI is InChI=1S/C29H29BF2N4O6S3/c31-30(32)36-24(11-14-26(36)27-4-3-17-43-27)18-23-10-9-22(35-23)8-5-21-6-12-25(13-7-21)42-19-28(37)33-15-1-2-16-34-29(38)20-44-45(39,40)41/h3-14,17-18H,1-2,15-16,19-20H2,(H,33,37)(H,34,38)(H,39,40,41)/b8-5+,23-18-.

What are the key properties of 1-difluoroboranyl-2-[(Z)-[5-[(E)-2-[4-[2-oxo-2-[4-[(2-sulfosulfanylacetyl)amino]butylamino]ethoxy]phenyl]ethenyl]pyrrol-2-ylidene]methyl]-5-thiophen-2-ylpyrrole?

1-difluoroboranyl-2-[(Z)-[5-[(E)-2-[4-[2-oxo-2-[4-[(2-sulfosulfanylacetyl)amino]butylamino]ethoxy]phenyl]ethenyl]pyrrol-2-ylidene]methyl]-5-thiophen-2-ylpyrrole has a molecular weight of 674.58 g/mol, XLogP of 4.98, 16 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-difluoroboranyl-2-[(Z)-[5-[(E)-2-[4-[2-oxo-2-[4-[(2-sulfosulfanylacetyl)amino]butylamino]ethoxy]phenyl]ethenyl]pyrrol-2-ylidene]methyl]-5-thiophen-2-ylpyrrole is sourced from PubChem (CID 11158276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).