benzene-1,2,4,5-tetracarboxylic acid;ethanol;bis(1-methyl-2-[5-(1-methylbenzimidazol-2-yl)-3-pyridinyl]benzimidazole)

C56H52N10O10 — CID 139147799

About benzene-1,2,4,5-tetracarboxylic acid;ethanol;bis(1-methyl-2-[5-(1-methylbenzimidazol-2-yl)-3-pyridinyl]benzimidazole)

benzene-1,2,4,5-tetracarboxylic acid;ethanol;bis(1-methyl-2-[5-(1-methylbenzimidazol-2-yl)-3-pyridinyl]benzimidazole) (PubChem CID 139147799) has the molecular formula C56H52N10O10 and a molecular weight of 1025.09 g/mol. Its IUPAC name is benzene-1,2,4,5-tetracarboxylic acid;ethanol;bis(1-methyl-2-[5-(1-methylbenzimidazol-2-yl)-3-pyridinyl]benzimidazole).

Molecular Properties

• Compound Name: benzene-1,2,4,5-tetracarboxylic acid;ethanol;bis(1-methyl-2-[5-(1-methylbenzimidazol-2-yl)-3-pyridinyl]benzimidazole)
• PubChem CID: 139147799
• Molecular Formula: C56H52N10O10
• Molecular Weight: 1025.09 g/mol
• Exact Mass: 1024.39
• IUPAC Name: benzene-1,2,4,5-tetracarboxylic acid;ethanol;bis(1-methyl-2-[5-(1-methylbenzimidazol-2-yl)-3-pyridinyl]benzimidazole)
• SMILES: CCO.CCO.Cn1c(-c2cncc(-c3nc4ccccc4n3C)c2)nc2ccccc21.Cn1c(-c2cncc(-c3nc4ccccc4n3C)c2)nc2ccccc21.O=C(O)c1cc(C(=O)O)c(C(=O)O)cc1C(=O)O
• InChI: InChI=1S/2C21H17N5.C10H6O8.2C2H6O/c2*1-25-18-9-5-3-7-16(18)23-20(25)14-11-15(13-22-12-14)21-24-17-8-4-6-10-19(17)26(21)2;11-7(12)3-1-4(8(13)14)6(10(17)18)2-5(3)9(15)16;2*1-2-3/h2*3-13H,1-2H3;1-2H,(H,11,12)(H,13,14)(H,15,16)(H,17,18);2*3H,2H2,1H3
• InChIKey: BHQZDPROLIOOBS-UHFFFAOYSA-N
• XLogP: 8.85
• TPSA: 286.72 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 8
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1025.09
LogP ≤ 5	8.85
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of benzene-1,2,4,5-tetracarboxylic acid;ethanol;bis(1-methyl-2-[5-(1-methylbenzimidazol-2-yl)-3-pyridinyl]benzimidazole)?

The IUPAC name of benzene-1,2,4,5-tetracarboxylic acid;ethanol;bis(1-methyl-2-[5-(1-methylbenzimidazol-2-yl)-3-pyridinyl]benzimidazole) (CID 139147799) is benzene-1,2,4,5-tetracarboxylic acid;ethanol;bis(1-methyl-2-[5-(1-methylbenzimidazol-2-yl)-3-pyridinyl]benzimidazole).

What is the SMILES notation for benzene-1,2,4,5-tetracarboxylic acid;ethanol;bis(1-methyl-2-[5-(1-methylbenzimidazol-2-yl)-3-pyridinyl]benzimidazole)?

The canonical SMILES for benzene-1,2,4,5-tetracarboxylic acid;ethanol;bis(1-methyl-2-[5-(1-methylbenzimidazol-2-yl)-3-pyridinyl]benzimidazole) is CCO.CCO.Cn1c(-c2cncc(-c3nc4ccccc4n3C)c2)nc2ccccc21.Cn1c(-c2cncc(-c3nc4ccccc4n3C)c2)nc2ccccc21.O=C(O)c1cc(C(=O)O)c(C(=O)O)cc1C(=O)O.

What is the InChIKey of benzene-1,2,4,5-tetracarboxylic acid;ethanol;bis(1-methyl-2-[5-(1-methylbenzimidazol-2-yl)-3-pyridinyl]benzimidazole)?

The InChIKey is BHQZDPROLIOOBS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H17N5.C10H6O8.2C2H6O/c2*1-25-18-9-5-3-7-16(18)23-20(25)14-11-15(13-22-12-14)21-24-17-8-4-6-10-19(17)26(21)2;11-7(12)3-1-4(8(13)14)6(10(17)18)2-5(3)9(15)16;2*1-2-3/h2*3-13H,1-2H3;1-2H,(H,11,12)(H,13,14)(H,15,16)(H,17,18);2*3H,2H2,1H3.

What are the key properties of benzene-1,2,4,5-tetracarboxylic acid;ethanol;bis(1-methyl-2-[5-(1-methylbenzimidazol-2-yl)-3-pyridinyl]benzimidazole)?

benzene-1,2,4,5-tetracarboxylic acid;ethanol;bis(1-methyl-2-[5-(1-methylbenzimidazol-2-yl)-3-pyridinyl]benzimidazole) has a molecular weight of 1025.09 g/mol, XLogP of 8.85, 8 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for benzene-1,2,4,5-tetracarboxylic acid;ethanol;bis(1-methyl-2-[5-(1-methylbenzimidazol-2-yl)-3-pyridinyl]benzimidazole) is sourced from PubChem (CID 139147799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).