2-[4-[(Z)-2-[2,2-difluoro-12-(1H-pyrrol-2-yl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]ethenyl]phenoxy]-N-[2-[2-(2,2-dimethylpropoxy)ethoxy]ethyl]acetamide

C32H37BF2N4O4 — CID 164850275

About 2-[4-[(Z)-2-[2,2-difluoro-12-(1H-pyrrol-2-yl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]ethenyl]phenoxy]-N-[2-[2-(2,2-dimethylpropoxy)ethoxy]ethyl]acetamide

2-[4-[(Z)-2-[2,2-difluoro-12-(1H-pyrrol-2-yl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]ethenyl]phenoxy]-N-[2-[2-(2,2-dimethylpropoxy)ethoxy]ethyl]acetamide (PubChem CID 164850275) has the molecular formula C32H37BF2N4O4 and a molecular weight of 590.48 g/mol. Its IUPAC name is 2-[4-[(Z)-2-[2,2-difluoro-12-(1H-pyrrol-2-yl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]ethenyl]phenoxy]-N-[2-[2-(2,2-dimethylpropoxy)ethoxy]ethyl]acetamide.

Molecular Properties

• Compound Name: 2-[4-[(Z)-2-[2,2-difluoro-12-(1H-pyrrol-2-yl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]ethenyl]phenoxy]-N-[2-[2-(2,2-dimethylpropoxy)ethoxy]ethyl]acetamide
• PubChem CID: 164850275
• Molecular Formula: C32H37BF2N4O4
• Molecular Weight: 590.48 g/mol
• Exact Mass: 590.29
• IUPAC Name: 2-[4-[(Z)-2-[2,2-difluoro-12-(1H-pyrrol-2-yl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]ethenyl]phenoxy]-N-[2-[2-(2,2-dimethylpropoxy)ethoxy]ethyl]acetamide
• SMILES: CC(C)(C)COCCOCCNC(=O)COc1ccc(/C=C\c2ccc3n2[B-](F)(F)[N+]2=C(c4ccc[nH]4)C=CC2=C3)cc1
• InChI: InChI=1S/C32H37BF2N4O4/c1-32(2,3)23-42-20-19-41-18-17-37-31(40)22-43-28-13-7-24(8-14-28)6-9-25-10-11-26-21-27-12-15-30(29-5-4-16-36-29)39(27)33(34,35)38(25)26/h4-16,21,36H,17-20,22-23H2,1-3H3,(H,37,40)/b9-6-
• InChIKey: STPZVGPDSDQNPA-TWGQIWQCSA-N
• XLogP: 5.21
• TPSA: 80.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.48
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(Z)-2-[2,2-difluoro-12-(1H-pyrrol-2-yl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]ethenyl]phenoxy]-N-[2-[2-(2,2-dimethylpropoxy)ethoxy]ethyl]acetamide?

The IUPAC name of 2-[4-[(Z)-2-[2,2-difluoro-12-(1H-pyrrol-2-yl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]ethenyl]phenoxy]-N-[2-[2-(2,2-dimethylpropoxy)ethoxy]ethyl]acetamide (CID 164850275) is 2-[4-[(Z)-2-[2,2-difluoro-12-(1H-pyrrol-2-yl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]ethenyl]phenoxy]-N-[2-[2-(2,2-dimethylpropoxy)ethoxy]ethyl]acetamide.

What is the SMILES notation for 2-[4-[(Z)-2-[2,2-difluoro-12-(1H-pyrrol-2-yl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]ethenyl]phenoxy]-N-[2-[2-(2,2-dimethylpropoxy)ethoxy]ethyl]acetamide?

The canonical SMILES for 2-[4-[(Z)-2-[2,2-difluoro-12-(1H-pyrrol-2-yl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]ethenyl]phenoxy]-N-[2-[2-(2,2-dimethylpropoxy)ethoxy]ethyl]acetamide is CC(C)(C)COCCOCCNC(=O)COc1ccc(/C=C\c2ccc3n2[B-](F)(F)[N+]2=C(c4ccc[nH]4)C=CC2=C3)cc1.

What is the InChIKey of 2-[4-[(Z)-2-[2,2-difluoro-12-(1H-pyrrol-2-yl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]ethenyl]phenoxy]-N-[2-[2-(2,2-dimethylpropoxy)ethoxy]ethyl]acetamide?

The InChIKey is STPZVGPDSDQNPA-TWGQIWQCSA-N. The full InChI is InChI=1S/C32H37BF2N4O4/c1-32(2,3)23-42-20-19-41-18-17-37-31(40)22-43-28-13-7-24(8-14-28)6-9-25-10-11-26-21-27-12-15-30(29-5-4-16-36-29)39(27)33(34,35)38(25)26/h4-16,21,36H,17-20,22-23H2,1-3H3,(H,37,40)/b9-6-.

What are the key properties of 2-[4-[(Z)-2-[2,2-difluoro-12-(1H-pyrrol-2-yl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]ethenyl]phenoxy]-N-[2-[2-(2,2-dimethylpropoxy)ethoxy]ethyl]acetamide?

2-[4-[(Z)-2-[2,2-difluoro-12-(1H-pyrrol-2-yl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]ethenyl]phenoxy]-N-[2-[2-(2,2-dimethylpropoxy)ethoxy]ethyl]acetamide has a molecular weight of 590.48 g/mol, XLogP of 5.21, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(Z)-2-[2,2-difluoro-12-(1H-pyrrol-2-yl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]ethenyl]phenoxy]-N-[2-[2-(2,2-dimethylpropoxy)ethoxy]ethyl]acetamide is sourced from PubChem (CID 164850275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).