3-[12-[2-[4-[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutoxy]phenyl]ethenyl]-2,2-difluoro-10-methyl-4-thiophen-2-yl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-6-yl]propyl-trimethylazanium

C36H40BF2N4O5S+ — CID 90952383

About 3-[12-[2-[4-[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutoxy]phenyl]ethenyl]-2,2-difluoro-10-methyl-4-thiophen-2-yl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-6-yl]propyl-trimethylazanium

3-[12-[2-[4-[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutoxy]phenyl]ethenyl]-2,2-difluoro-10-methyl-4-thiophen-2-yl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-6-yl]propyl-trimethylazanium (PubChem CID 90952383) has the molecular formula C36H40BF2N4O5S+ and a molecular weight of 689.61 g/mol. Its IUPAC name is 3-[12-[2-[4-[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutoxy]phenyl]ethenyl]-2,2-difluoro-10-methyl-4-thiophen-2-yl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-6-yl]propyl-trimethylazanium.

Molecular Properties

• Compound Name: 3-[12-[2-[4-[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutoxy]phenyl]ethenyl]-2,2-difluoro-10-methyl-4-thiophen-2-yl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-6-yl]propyl-trimethylazanium
• PubChem CID: 90952383
• Molecular Formula: C36H40BF2N4O5S+
• Molecular Weight: 689.61 g/mol
• Exact Mass: 689.28
• IUPAC Name: 3-[12-[2-[4-[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutoxy]phenyl]ethenyl]-2,2-difluoro-10-methyl-4-thiophen-2-yl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-6-yl]propyl-trimethylazanium
• SMILES: Cc1cc(C=Cc2ccc(OCCCC(=O)On3c(O)ccc3O)cc2)n2c1C=C1C(CCC[N+](C)(C)C)=CC(c3cccs3)=[N+]1[B-]2(F)F
• InChI: InChI=1S/C36H39BF2N4O5S/c1-25-22-28(14-11-26-12-15-29(16-13-26)47-20-6-10-36(46)48-42-34(44)17-18-35(42)45)40-30(25)24-31-27(8-5-19-43(2,3)4)23-32(33-9-7-21-49-33)41(31)37(40,38)39/h7,9,11-18,21-24H,5-6,8,10,19-20H2,1-4H3,(H-,44,45)/p+1
• InChIKey: PCDVKSFRANKLRR-UHFFFAOYSA-O
• XLogP: 6.56
• TPSA: 88.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.61
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[12-[2-[4-[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutoxy]phenyl]ethenyl]-2,2-difluoro-10-methyl-4-thiophen-2-yl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-6-yl]propyl-trimethylazanium?

The IUPAC name of 3-[12-[2-[4-[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutoxy]phenyl]ethenyl]-2,2-difluoro-10-methyl-4-thiophen-2-yl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-6-yl]propyl-trimethylazanium (CID 90952383) is 3-[12-[2-[4-[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutoxy]phenyl]ethenyl]-2,2-difluoro-10-methyl-4-thiophen-2-yl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-6-yl]propyl-trimethylazanium.

What is the SMILES notation for 3-[12-[2-[4-[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutoxy]phenyl]ethenyl]-2,2-difluoro-10-methyl-4-thiophen-2-yl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-6-yl]propyl-trimethylazanium?

The canonical SMILES for 3-[12-[2-[4-[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutoxy]phenyl]ethenyl]-2,2-difluoro-10-methyl-4-thiophen-2-yl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-6-yl]propyl-trimethylazanium is Cc1cc(C=Cc2ccc(OCCCC(=O)On3c(O)ccc3O)cc2)n2c1C=C1C(CCC[N+](C)(C)C)=CC(c3cccs3)=[N+]1[B-]2(F)F.

What is the InChIKey of 3-[12-[2-[4-[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutoxy]phenyl]ethenyl]-2,2-difluoro-10-methyl-4-thiophen-2-yl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-6-yl]propyl-trimethylazanium?

The InChIKey is PCDVKSFRANKLRR-UHFFFAOYSA-O. The full InChI is InChI=1S/C36H39BF2N4O5S/c1-25-22-28(14-11-26-12-15-29(16-13-26)47-20-6-10-36(46)48-42-34(44)17-18-35(42)45)40-30(25)24-31-27(8-5-19-43(2,3)4)23-32(33-9-7-21-49-33)41(31)37(40,38)39/h7,9,11-18,21-24H,5-6,8,10,19-20H2,1-4H3,(H-,44,45)/p+1.

What are the key properties of 3-[12-[2-[4-[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutoxy]phenyl]ethenyl]-2,2-difluoro-10-methyl-4-thiophen-2-yl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-6-yl]propyl-trimethylazanium?

3-[12-[2-[4-[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutoxy]phenyl]ethenyl]-2,2-difluoro-10-methyl-4-thiophen-2-yl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-6-yl]propyl-trimethylazanium has a molecular weight of 689.61 g/mol, XLogP of 6.56, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[12-[2-[4-[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutoxy]phenyl]ethenyl]-2,2-difluoro-10-methyl-4-thiophen-2-yl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-6-yl]propyl-trimethylazanium is sourced from PubChem (CID 90952383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).