4-[[4-[[4-cyano-1-oxo-3-(trifluoromethyl)-5H-pyrido[1,2-a]benzimidazol-2-yl]diazenyl]phenyl]diazenyl]benzenesulfonic acid

C25H14F3N7O4S — CID 136508580

About 4-[[4-[[4-cyano-1-oxo-3-(trifluoromethyl)-5H-pyrido[1,2-a]benzimidazol-2-yl]diazenyl]phenyl]diazenyl]benzenesulfonic acid

4-[[4-[[4-cyano-1-oxo-3-(trifluoromethyl)-5H-pyrido[1,2-a]benzimidazol-2-yl]diazenyl]phenyl]diazenyl]benzenesulfonic acid (PubChem CID 136508580) has the molecular formula C25H14F3N7O4S and a molecular weight of 565.49 g/mol. Its IUPAC name is 4-[[4-[[4-cyano-1-oxo-3-(trifluoromethyl)-5H-pyrido[1,2-a]benzimidazol-2-yl]diazenyl]phenyl]diazenyl]benzenesulfonic acid.

Molecular Properties

• Compound Name: 4-[[4-[[4-cyano-1-oxo-3-(trifluoromethyl)-5H-pyrido[1,2-a]benzimidazol-2-yl]diazenyl]phenyl]diazenyl]benzenesulfonic acid
• PubChem CID: 136508580
• Molecular Formula: C25H14F3N7O4S
• Molecular Weight: 565.49 g/mol
• Exact Mass: 565.08
• IUPAC Name: 4-[[4-[[4-cyano-1-oxo-3-(trifluoromethyl)-5H-pyrido[1,2-a]benzimidazol-2-yl]diazenyl]phenyl]diazenyl]benzenesulfonic acid
• SMILES: N#Cc1c(C(F)(F)F)c(/N=N/c2ccc(/N=N/c3ccc(S(=O)(=O)O)cc3)cc2)c(=O)n2c1[nH]c1ccccc12
• InChI: InChI=1S/C25H14F3N7O4S/c26-25(27,28)21-18(13-29)23-30-19-3-1-2-4-20(19)35(23)24(36)22(21)34-33-15-7-5-14(6-8-15)31-32-16-9-11-17(12-10-16)40(37,38)39/h1-12,30H,(H,37,38,39)/b32-31+,34-33+
• InChIKey: KAGUKXMQQFURAS-HSBKYFPUSA-N
• XLogP: 6.75
• TPSA: 164.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.49
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[4-cyano-1-oxo-3-(trifluoromethyl)-5H-pyrido[1,2-a]benzimidazol-2-yl]diazenyl]phenyl]diazenyl]benzenesulfonic acid?

The IUPAC name of 4-[[4-[[4-cyano-1-oxo-3-(trifluoromethyl)-5H-pyrido[1,2-a]benzimidazol-2-yl]diazenyl]phenyl]diazenyl]benzenesulfonic acid (CID 136508580) is 4-[[4-[[4-cyano-1-oxo-3-(trifluoromethyl)-5H-pyrido[1,2-a]benzimidazol-2-yl]diazenyl]phenyl]diazenyl]benzenesulfonic acid.

What is the SMILES notation for 4-[[4-[[4-cyano-1-oxo-3-(trifluoromethyl)-5H-pyrido[1,2-a]benzimidazol-2-yl]diazenyl]phenyl]diazenyl]benzenesulfonic acid?

The canonical SMILES for 4-[[4-[[4-cyano-1-oxo-3-(trifluoromethyl)-5H-pyrido[1,2-a]benzimidazol-2-yl]diazenyl]phenyl]diazenyl]benzenesulfonic acid is N#Cc1c(C(F)(F)F)c(/N=N/c2ccc(/N=N/c3ccc(S(=O)(=O)O)cc3)cc2)c(=O)n2c1[nH]c1ccccc12.

What is the InChIKey of 4-[[4-[[4-cyano-1-oxo-3-(trifluoromethyl)-5H-pyrido[1,2-a]benzimidazol-2-yl]diazenyl]phenyl]diazenyl]benzenesulfonic acid?

The InChIKey is KAGUKXMQQFURAS-HSBKYFPUSA-N. The full InChI is InChI=1S/C25H14F3N7O4S/c26-25(27,28)21-18(13-29)23-30-19-3-1-2-4-20(19)35(23)24(36)22(21)34-33-15-7-5-14(6-8-15)31-32-16-9-11-17(12-10-16)40(37,38)39/h1-12,30H,(H,37,38,39)/b32-31+,34-33+.

What are the key properties of 4-[[4-[[4-cyano-1-oxo-3-(trifluoromethyl)-5H-pyrido[1,2-a]benzimidazol-2-yl]diazenyl]phenyl]diazenyl]benzenesulfonic acid?

4-[[4-[[4-cyano-1-oxo-3-(trifluoromethyl)-5H-pyrido[1,2-a]benzimidazol-2-yl]diazenyl]phenyl]diazenyl]benzenesulfonic acid has a molecular weight of 565.49 g/mol, XLogP of 6.75, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[[4-cyano-1-oxo-3-(trifluoromethyl)-5H-pyrido[1,2-a]benzimidazol-2-yl]diazenyl]phenyl]diazenyl]benzenesulfonic acid is sourced from PubChem (CID 136508580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).