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

C52H44N10O10 — CID 139147800

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

benzene-1,2,4,5-tetracarboxylic acid;bis(1-methyl-2-[5-(1-methylbenzimidazol-2-yl)-3-pyridinyl]benzimidazole);dihydrate (PubChem CID 139147800) has the molecular formula C52H44N10O10 and a molecular weight of 968.98 g/mol. Its IUPAC name is benzene-1,2,4,5-tetracarboxylic acid;bis(1-methyl-2-[5-(1-methylbenzimidazol-2-yl)-3-pyridinyl]benzimidazole);dihydrate.

Molecular Properties

• Compound Name: benzene-1,2,4,5-tetracarboxylic acid;bis(1-methyl-2-[5-(1-methylbenzimidazol-2-yl)-3-pyridinyl]benzimidazole);dihydrate
• PubChem CID: 139147800
• Molecular Formula: C52H44N10O10
• Molecular Weight: 968.98 g/mol
• Exact Mass: 968.32
• IUPAC Name: benzene-1,2,4,5-tetracarboxylic acid;bis(1-methyl-2-[5-(1-methylbenzimidazol-2-yl)-3-pyridinyl]benzimidazole);dihydrate
• SMILES: Cn1c(-c2cncc(-c3nc4ccccc4n3C)c2)nc2ccccc21.Cn1c(-c2cncc(-c3nc4ccccc4n3C)c2)nc2ccccc21.O.O.O=C(O)c1cc(C(=O)O)c(C(=O)O)cc1C(=O)O
• InChI: InChI=1S/2C21H17N5.C10H6O8.2H2O/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;;/h2*3-13H,1-2H3;1-2H,(H,11,12)(H,13,14)(H,15,16)(H,17,18);2*1H2
• InChIKey: IJTDWOCRTINNOJ-UHFFFAOYSA-N
• XLogP: 7.21
• TPSA: 309.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	968.98
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

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

The IUPAC name of benzene-1,2,4,5-tetracarboxylic acid;bis(1-methyl-2-[5-(1-methylbenzimidazol-2-yl)-3-pyridinyl]benzimidazole);dihydrate (CID 139147800) is benzene-1,2,4,5-tetracarboxylic acid;bis(1-methyl-2-[5-(1-methylbenzimidazol-2-yl)-3-pyridinyl]benzimidazole);dihydrate.

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

The canonical SMILES for benzene-1,2,4,5-tetracarboxylic acid;bis(1-methyl-2-[5-(1-methylbenzimidazol-2-yl)-3-pyridinyl]benzimidazole);dihydrate is Cn1c(-c2cncc(-c3nc4ccccc4n3C)c2)nc2ccccc21.Cn1c(-c2cncc(-c3nc4ccccc4n3C)c2)nc2ccccc21.O.O.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;bis(1-methyl-2-[5-(1-methylbenzimidazol-2-yl)-3-pyridinyl]benzimidazole);dihydrate?

The InChIKey is IJTDWOCRTINNOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H17N5.C10H6O8.2H2O/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;;/h2*3-13H,1-2H3;1-2H,(H,11,12)(H,13,14)(H,15,16)(H,17,18);2*1H2.

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

benzene-1,2,4,5-tetracarboxylic acid;bis(1-methyl-2-[5-(1-methylbenzimidazol-2-yl)-3-pyridinyl]benzimidazole);dihydrate has a molecular weight of 968.98 g/mol, XLogP of 7.21, 8 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for benzene-1,2,4,5-tetracarboxylic acid;bis(1-methyl-2-[5-(1-methylbenzimidazol-2-yl)-3-pyridinyl]benzimidazole);dihydrate is sourced from PubChem (CID 139147800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).