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-(6-oxononyl)acetamide

C32H35BF2N4O3 — CID 58038714

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-(6-oxononyl)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-(6-oxononyl)acetamide (PubChem CID 58038714) has the molecular formula C32H35BF2N4O3 and a molecular weight of 572.47 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-(6-oxononyl)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-(6-oxononyl)acetamide
• PubChem CID: 58038714
• Molecular Formula: C32H35BF2N4O3
• Molecular Weight: 572.47 g/mol
• Exact Mass: 572.28
• 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-(6-oxononyl)acetamide
• SMILES: CCCC(=O)CCCCCNC(=O)COc1ccc(/C=C\c2ccc3n2[B-](F)(F)[N+]2=C(c4ccc[nH]4)C=CC2=C3)cc1
• InChI: InChI=1S/C32H35BF2N4O3/c1-2-7-28(40)8-4-3-5-20-37-32(41)23-42-29-17-11-24(12-18-29)10-13-25-14-15-26-22-27-16-19-31(30-9-6-21-36-30)39(27)33(34,35)38(25)26/h6,9-19,21-22,36H,2-5,7-8,20,23H2,1H3,(H,37,41)/b13-10-
• InChIKey: RPTPOGZVINGAFW-RAXLEYEMSA-N
• XLogP: 6.06
• TPSA: 79.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.47
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-(6-oxononyl)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-(6-oxononyl)acetamide (CID 58038714) 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-(6-oxononyl)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-(6-oxononyl)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-(6-oxononyl)acetamide is CCCC(=O)CCCCCNC(=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-(6-oxononyl)acetamide?

The InChIKey is RPTPOGZVINGAFW-RAXLEYEMSA-N. The full InChI is InChI=1S/C32H35BF2N4O3/c1-2-7-28(40)8-4-3-5-20-37-32(41)23-42-29-17-11-24(12-18-29)10-13-25-14-15-26-22-27-16-19-31(30-9-6-21-36-30)39(27)33(34,35)38(25)26/h6,9-19,21-22,36H,2-5,7-8,20,23H2,1H3,(H,37,41)/b13-10-.

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-(6-oxononyl)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-(6-oxononyl)acetamide has a molecular weight of 572.47 g/mol, XLogP of 6.06, 14 rotatable bonds, 2 hydrogen bond donors, and 4 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-(6-oxononyl)acetamide is sourced from PubChem (CID 58038714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).