bis(3,5-dinitrobenzoic acid);bis(4-nitrobenzoic acid);bis(1-(pyridin-3-ylmethyl)benzimidazole)

C54H40N12O20 — CID 139179341

IUPACbis(3,5-dinitrobenzoic acid);bis(4-nitrobenzoic acid);bis(1-(pyridin-3-ylmethyl)benzimidazole)
SMILESO=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.O=C(O)c1ccc([N+](=O)[O-])cc1.O=C(O)c1ccc([N+](=O)[O-])cc1.c1cncc(Cn2cnc3ccccc32)c1.c1cncc(Cn2cnc3ccccc32)c1
InChIInChI=1S/2C13H11N3.2C7H4N2O6.2C7H5NO4/c2*1-2-6-13-12(5-1)15-10-16(13)9-11-4-3-7-14-8-11;2*10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15;2*9-7(10)5-1-3-6(4-2-5)8(11)12/h2*1-8,10H,9H2;2*1-3H,(H,10,11);2*1-4H,(H,9,10)
InChIKeySMABFBAIJDRQPS-UHFFFAOYSA-N
MW1176.98 g/mol
LogP9.95
Rot. Bonds14

About bis(3,5-dinitrobenzoic acid);bis(4-nitrobenzoic acid);bis(1-(pyridin-3-ylmethyl)benzimidazole)

bis(3,5-dinitrobenzoic acid);bis(4-nitrobenzoic acid);bis(1-(pyridin-3-ylmethyl)benzimidazole) (PubChem CID 139179341) has the molecular formula C54H40N12O20 and a molecular weight of 1176.98 g/mol. Its IUPAC name is bis(3,5-dinitrobenzoic acid);bis(4-nitrobenzoic acid);bis(1-(pyridin-3-ylmethyl)benzimidazole).

Molecular Properties

Compound Namebis(3,5-dinitrobenzoic acid);bis(4-nitrobenzoic acid);bis(1-(pyridin-3-ylmethyl)benzimidazole)
PubChem CID139179341
Molecular FormulaC54H40N12O20
Molecular Weight1176.98 g/mol
Exact Mass1176.25
IUPAC Namebis(3,5-dinitrobenzoic acid);bis(4-nitrobenzoic acid);bis(1-(pyridin-3-ylmethyl)benzimidazole)
SMILESO=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.O=C(O)c1ccc([N+](=O)[O-])cc1.O=C(O)c1ccc([N+](=O)[O-])cc1.c1cncc(Cn2cnc3ccccc32)c1.c1cncc(Cn2cnc3ccccc32)c1
InChIInChI=1S/2C13H11N3.2C7H4N2O6.2C7H5NO4/c2*1-2-6-13-12(5-1)15-10-16(13)9-11-4-3-7-14-8-11;2*10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15;2*9-7(10)5-1-3-6(4-2-5)8(11)12/h2*1-8,10H,9H2;2*1-3H,(H,10,11);2*1-4H,(H,9,10)
InChIKeySMABFBAIJDRQPS-UHFFFAOYSA-N
XLogP9.95
TPSA469.46 Ų
H-Bond Donors4
H-Bond Acceptors22
Rotatable Bonds14
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001176.98
LogP ≤ 59.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-Cyclohexyl-2-pyridin-2-yl-1H-benzoimidazole-5-carboxylic acid
CID 491114
1-Phenyl-2-(2-pyridyl)benzimidazole-5-carboxylic acid
CID 513902
1-Cyclohexyl-2-(3-pyridyl)benzimidazole-5-carboxylic acid
CID 513909
1-Cyclohexyl-2-(4-pyridyl)benzimidazole-5-carboxylic acid
CID 513910
1-Benzyl-2-[2-(2-pyridyl)ethyl]benzimidazole-5-carboxylic acid
CID 49799748
1-(4-Methylenecyclohexyl)-2-(2-pyridyl)benzimidazole-5-carboxylic acid
CID 513900
1-[(1S)-2-methylenecyclohexyl]-2-(2-pyridyl)benzimidazole-5-carboxylic acid
CID 513901
1-Cyclohexyl-2-(2-phenylquinoxalin-6-yl)benzimidazole-5-carboxylic acid
CID 5275972
1-Cyclohexyl-2-(3-phenylquinoxalin-6-yl)benzimidazole-5-carboxylic acid
CID 5275974
1-Cyclohexyl-2-[2-(4-quinolyl)-6-quinolyl]benzimidazole-5-carboxylic acid
CID 5276043
1-Cyclohexyl-2-[2-(2-nitrophenyl)-6-quinolyl]benzimidazole-5-carboxylic acid
CID 5276066
1-Cyclohexyl-2-[2-(4-imidazol-1-ylphenyl)-6-quinolyl]benzimidazole-5-carboxylic acid
CID 5276092

Frequently Asked Questions

What is the IUPAC name of bis(3,5-dinitrobenzoic acid);bis(4-nitrobenzoic acid);bis(1-(pyridin-3-ylmethyl)benzimidazole)?
The IUPAC name of bis(3,5-dinitrobenzoic acid);bis(4-nitrobenzoic acid);bis(1-(pyridin-3-ylmethyl)benzimidazole) (CID 139179341) is bis(3,5-dinitrobenzoic acid);bis(4-nitrobenzoic acid);bis(1-(pyridin-3-ylmethyl)benzimidazole).
What is the SMILES notation for bis(3,5-dinitrobenzoic acid);bis(4-nitrobenzoic acid);bis(1-(pyridin-3-ylmethyl)benzimidazole)?
The canonical SMILES for bis(3,5-dinitrobenzoic acid);bis(4-nitrobenzoic acid);bis(1-(pyridin-3-ylmethyl)benzimidazole) is O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.O=C(O)c1ccc([N+](=O)[O-])cc1.O=C(O)c1ccc([N+](=O)[O-])cc1.c1cncc(Cn2cnc3ccccc32)c1.c1cncc(Cn2cnc3ccccc32)c1.
What is the InChIKey of bis(3,5-dinitrobenzoic acid);bis(4-nitrobenzoic acid);bis(1-(pyridin-3-ylmethyl)benzimidazole)?
The InChIKey is SMABFBAIJDRQPS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H11N3.2C7H4N2O6.2C7H5NO4/c2*1-2-6-13-12(5-1)15-10-16(13)9-11-4-3-7-14-8-11;2*10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15;2*9-7(10)5-1-3-6(4-2-5)8(11)12/h2*1-8,10H,9H2;2*1-3H,(H,10,11);2*1-4H,(H,9,10).
What are the key properties of bis(3,5-dinitrobenzoic acid);bis(4-nitrobenzoic acid);bis(1-(pyridin-3-ylmethyl)benzimidazole)?
bis(3,5-dinitrobenzoic acid);bis(4-nitrobenzoic acid);bis(1-(pyridin-3-ylmethyl)benzimidazole) has a molecular weight of 1176.98 g/mol, XLogP of 9.95, 14 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3,5-dinitrobenzoic acid);bis(4-nitrobenzoic acid);bis(1-(pyridin-3-ylmethyl)benzimidazole) is sourced from PubChem (CID 139179341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).