4-[6-[[2-[4-[(E)-2-[2,2-difluoro-12-(1H-pyrrol-2-yl)-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraen-4-yl]ethenyl]phenoxy]acetyl]amino]hexanoyloxy]-2,3,5,6-tetrafluorobenzenesulfonic acid

C35H31BF6N4O7S — CID 10190880

About 4-[6-[[2-[4-[(E)-2-[2,2-difluoro-12-(1H-pyrrol-2-yl)-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraen-4-yl]ethenyl]phenoxy]acetyl]amino]hexanoyloxy]-2,3,5,6-tetrafluorobenzenesulfonic acid

4-[6-[[2-[4-[(E)-2-[2,2-difluoro-12-(1H-pyrrol-2-yl)-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraen-4-yl]ethenyl]phenoxy]acetyl]amino]hexanoyloxy]-2,3,5,6-tetrafluorobenzenesulfonic acid (PubChem CID 10190880) has the molecular formula C35H31BF6N4O7S and a molecular weight of 776.52 g/mol. Its IUPAC name is 4-[6-[[2-[4-[(E)-2-[2,2-difluoro-12-(1H-pyrrol-2-yl)-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraen-4-yl]ethenyl]phenoxy]acetyl]amino]hexanoyloxy]-2,3,5,6-tetrafluorobenzenesulfonic acid.

Molecular Properties

• Compound Name: 4-[6-[[2-[4-[(E)-2-[2,2-difluoro-12-(1H-pyrrol-2-yl)-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraen-4-yl]ethenyl]phenoxy]acetyl]amino]hexanoyloxy]-2,3,5,6-tetrafluorobenzenesulfonic acid
• PubChem CID: 10190880
• Molecular Formula: C35H31BF6N4O7S
• Molecular Weight: 776.52 g/mol
• Exact Mass: 776.19
• IUPAC Name: 4-[6-[[2-[4-[(E)-2-[2,2-difluoro-12-(1H-pyrrol-2-yl)-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraen-4-yl]ethenyl]phenoxy]acetyl]amino]hexanoyloxy]-2,3,5,6-tetrafluorobenzenesulfonic acid
• SMILES: O=C(COc1ccc(/C=C/C2=[N+]3C(C=C2)Cc2ccc(-c4ccc[nH]4)n2[B-]3(F)F)cc1)NCCCCCC(=O)Oc1c(F)c(F)c(S(=O)(=O)O)c(F)c1F
• InChI: InChI=1S/C35H31BF6N4O7S/c37-30-32(39)35(54(49,50)51)33(40)31(38)34(30)53-29(48)6-2-1-3-17-44-28(47)20-52-25-14-8-21(9-15-25)7-10-22-11-12-23-19-24-13-16-27(26-5-4-18-43-26)46(24)36(41,42)45(22)23/h4-5,7-16,18,23,43H,1-3,6,17,19-20H2,(H,44,47)(H,49,50,51)/b10-7+
• InChIKey: ZVUQXKKUMWPGQI-JXMROGBWSA-N
• XLogP: 5.83
• TPSA: 142.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	776.52
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[6-[[2-[4-[(E)-2-[2,2-difluoro-12-(1H-pyrrol-2-yl)-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraen-4-yl]ethenyl]phenoxy]acetyl]amino]hexanoyloxy]-2,3,5,6-tetrafluorobenzenesulfonic acid?

The IUPAC name of 4-[6-[[2-[4-[(E)-2-[2,2-difluoro-12-(1H-pyrrol-2-yl)-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraen-4-yl]ethenyl]phenoxy]acetyl]amino]hexanoyloxy]-2,3,5,6-tetrafluorobenzenesulfonic acid (CID 10190880) is 4-[6-[[2-[4-[(E)-2-[2,2-difluoro-12-(1H-pyrrol-2-yl)-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraen-4-yl]ethenyl]phenoxy]acetyl]amino]hexanoyloxy]-2,3,5,6-tetrafluorobenzenesulfonic acid.

What is the SMILES notation for 4-[6-[[2-[4-[(E)-2-[2,2-difluoro-12-(1H-pyrrol-2-yl)-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraen-4-yl]ethenyl]phenoxy]acetyl]amino]hexanoyloxy]-2,3,5,6-tetrafluorobenzenesulfonic acid?

The canonical SMILES for 4-[6-[[2-[4-[(E)-2-[2,2-difluoro-12-(1H-pyrrol-2-yl)-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraen-4-yl]ethenyl]phenoxy]acetyl]amino]hexanoyloxy]-2,3,5,6-tetrafluorobenzenesulfonic acid is O=C(COc1ccc(/C=C/C2=[N+]3C(C=C2)Cc2ccc(-c4ccc[nH]4)n2[B-]3(F)F)cc1)NCCCCCC(=O)Oc1c(F)c(F)c(S(=O)(=O)O)c(F)c1F.

What is the InChIKey of 4-[6-[[2-[4-[(E)-2-[2,2-difluoro-12-(1H-pyrrol-2-yl)-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraen-4-yl]ethenyl]phenoxy]acetyl]amino]hexanoyloxy]-2,3,5,6-tetrafluorobenzenesulfonic acid?

The InChIKey is ZVUQXKKUMWPGQI-JXMROGBWSA-N. The full InChI is InChI=1S/C35H31BF6N4O7S/c37-30-32(39)35(54(49,50)51)33(40)31(38)34(30)53-29(48)6-2-1-3-17-44-28(47)20-52-25-14-8-21(9-15-25)7-10-22-11-12-23-19-24-13-16-27(26-5-4-18-43-26)46(24)36(41,42)45(22)23/h4-5,7-16,18,23,43H,1-3,6,17,19-20H2,(H,44,47)(H,49,50,51)/b10-7+.

What are the key properties of 4-[6-[[2-[4-[(E)-2-[2,2-difluoro-12-(1H-pyrrol-2-yl)-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraen-4-yl]ethenyl]phenoxy]acetyl]amino]hexanoyloxy]-2,3,5,6-tetrafluorobenzenesulfonic acid?

4-[6-[[2-[4-[(E)-2-[2,2-difluoro-12-(1H-pyrrol-2-yl)-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraen-4-yl]ethenyl]phenoxy]acetyl]amino]hexanoyloxy]-2,3,5,6-tetrafluorobenzenesulfonic acid has a molecular weight of 776.52 g/mol, XLogP of 5.83, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[[2-[4-[(E)-2-[2,2-difluoro-12-(1H-pyrrol-2-yl)-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraen-4-yl]ethenyl]phenoxy]acetyl]amino]hexanoyloxy]-2,3,5,6-tetrafluorobenzenesulfonic acid is sourced from PubChem (CID 10190880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).