carbanylium;bis(2-ethoxy-3-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate);bis(2-ethoxy-3-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid)

C102H84N16O20 — CID 159111407

About carbanylium;bis(2-ethoxy-3-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate);bis(2-ethoxy-3-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid)

carbanylium;bis(2-ethoxy-3-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate);bis(2-ethoxy-3-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid) (PubChem CID 159111407) has the molecular formula C102H84N16O20 and a molecular weight of 1853.89 g/mol. Its IUPAC name is carbanylium;bis(2-ethoxy-3-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate);bis(2-ethoxy-3-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid).

Molecular Properties

• Compound Name: carbanylium;bis(2-ethoxy-3-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate);bis(2-ethoxy-3-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid)
• PubChem CID: 159111407
• Molecular Formula: C102H84N16O20
• Molecular Weight: 1853.89 g/mol
• Exact Mass: 1852.60
• IUPAC Name: carbanylium;bis(2-ethoxy-3-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate);bis(2-ethoxy-3-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid)
• SMILES: CCOc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2noc(=O)[nH]2)cc1.CCOc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2noc(=O)[nH]2)cc1.CCOc1nc2cccc(C(=O)[O-])c2n1Cc1ccc(-c2ccccc2-c2noc(=O)[nH]2)cc1.CCOc1nc2cccc(C(=O)[O-])c2n1Cc1ccc(-c2ccccc2-c2noc(=O)[nH]2)cc1.[CH3+].[CH3+]
• InChI: InChI=1S/4C25H20N4O5.2CH3/c4*1-2-33-24-26-20-9-5-8-19(23(30)31)21(20)29(24)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22-27-25(32)34-28-22;;/h4*3-13H,2,14H2,1H3,(H,30,31)(H,27,28,32);2*1H3/q;;;;2*+1/p-2
• InChIKey: KENRYGSDCGSIOJ-UHFFFAOYSA-L
• XLogP: 15.00
• TPSA: 498.62 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 30
• Rotatable Bonds: 28
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1853.89
LogP ≤ 5	15.00
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of carbanylium;bis(2-ethoxy-3-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate);bis(2-ethoxy-3-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid)?

The IUPAC name of carbanylium;bis(2-ethoxy-3-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate);bis(2-ethoxy-3-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid) (CID 159111407) is carbanylium;bis(2-ethoxy-3-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate);bis(2-ethoxy-3-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid).

What is the SMILES notation for carbanylium;bis(2-ethoxy-3-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate);bis(2-ethoxy-3-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid)?

The canonical SMILES for carbanylium;bis(2-ethoxy-3-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate);bis(2-ethoxy-3-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid) is CCOc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2noc(=O)[nH]2)cc1.CCOc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2noc(=O)[nH]2)cc1.CCOc1nc2cccc(C(=O)[O-])c2n1Cc1ccc(-c2ccccc2-c2noc(=O)[nH]2)cc1.CCOc1nc2cccc(C(=O)[O-])c2n1Cc1ccc(-c2ccccc2-c2noc(=O)[nH]2)cc1.[CH3+].[CH3+].

What is the InChIKey of carbanylium;bis(2-ethoxy-3-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate);bis(2-ethoxy-3-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid)?

The InChIKey is KENRYGSDCGSIOJ-UHFFFAOYSA-L. The full InChI is InChI=1S/4C25H20N4O5.2CH3/c4*1-2-33-24-26-20-9-5-8-19(23(30)31)21(20)29(24)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22-27-25(32)34-28-22;;/h4*3-13H,2,14H2,1H3,(H,30,31)(H,27,28,32);2*1H3/q;;;;2*+1/p-2.

What are the key properties of carbanylium;bis(2-ethoxy-3-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate);bis(2-ethoxy-3-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid)?

carbanylium;bis(2-ethoxy-3-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate);bis(2-ethoxy-3-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid) has a molecular weight of 1853.89 g/mol, XLogP of 15.00, 28 rotatable bonds, 6 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for carbanylium;bis(2-ethoxy-3-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate);bis(2-ethoxy-3-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid) is sourced from PubChem (CID 159111407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).