zinc;3-carboxy-5-sulfonatobenzoate;bis(2-pyridin-2-yl-1H-benzimidazole);hydrate

C32H24N6O8SZn — CID 139076313

IUPACzinc;3-carboxy-5-sulfonatobenzoate;bis(2-pyridin-2-yl-1H-benzimidazole);hydrate
SMILESO.O=C([O-])c1cc(C(=O)O)cc(S(=O)(=O)[O-])c1.[Zn+2].c1ccc(-c2nc3ccccc3[nH]2)nc1.c1ccc(-c2nc3ccccc3[nH]2)nc1
InChIInChI=1S/2C12H9N3.C8H6O7S.H2O.Zn/c2*1-2-6-10-9(5-1)14-12(15-10)11-7-3-4-8-13-11;9-7(10)4-1-5(8(11)12)3-6(2-4)16(13,14)15;;/h2*1-8H,(H,14,15);1-3H,(H,9,10)(H,11,12)(H,13,14,15);1H2;/q;;;;+2/p-2
InChIKeyGGTWPNZXUPKWDN-UHFFFAOYSA-L
MW718.04 g/mol
LogP3.08
Rot. Bonds5

About zinc;3-carboxy-5-sulfonatobenzoate;bis(2-pyridin-2-yl-1H-benzimidazole);hydrate

zinc;3-carboxy-5-sulfonatobenzoate;bis(2-pyridin-2-yl-1H-benzimidazole);hydrate (PubChem CID 139076313) has the molecular formula C32H24N6O8SZn and a molecular weight of 718.04 g/mol. Its IUPAC name is zinc;3-carboxy-5-sulfonatobenzoate;bis(2-pyridin-2-yl-1H-benzimidazole);hydrate.

Molecular Properties

Compound Namezinc;3-carboxy-5-sulfonatobenzoate;bis(2-pyridin-2-yl-1H-benzimidazole);hydrate
PubChem CID139076313
Molecular FormulaC32H24N6O8SZn
Molecular Weight718.04 g/mol
Exact Mass716.07
IUPAC Namezinc;3-carboxy-5-sulfonatobenzoate;bis(2-pyridin-2-yl-1H-benzimidazole);hydrate
SMILESO.O=C([O-])c1cc(C(=O)O)cc(S(=O)(=O)[O-])c1.[Zn+2].c1ccc(-c2nc3ccccc3[nH]2)nc1.c1ccc(-c2nc3ccccc3[nH]2)nc1
InChIInChI=1S/2C12H9N3.C8H6O7S.H2O.Zn/c2*1-2-6-10-9(5-1)14-12(15-10)11-7-3-4-8-13-11;9-7(10)4-1-5(8(11)12)3-6(2-4)16(13,14)15;;/h2*1-8H,(H,14,15);1-3H,(H,9,10)(H,11,12)(H,13,14,15);1H2;/q;;;;+2/p-2
InChIKeyGGTWPNZXUPKWDN-UHFFFAOYSA-L
XLogP3.08
TPSA249.27 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500718.04
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

Bis[mu-2-(3-pyridyl)benzimidazole]bis[bis(3,5-dicarboxybenzoato)silver(I)]
CID 139073587
Bis{1-[(1H-benzimidazol-2-yl)methyl]-1H-imidazole-kappaN^3^}bis(3,5-dicarboxybenzoato-kappaO^1^)zinc octahydrate
CID 139082916
Bis{1-[(1H-benzimidazol-1-yl)methyl]-1H-imidazole-kappaN^3^}bis(3,5-dicarboxybenzoato-kappa^2^O^1^,O^1'^)nickel(II) octahydrate
CID 139085413

Frequently Asked Questions

What is the IUPAC name of zinc;3-carboxy-5-sulfonatobenzoate;bis(2-pyridin-2-yl-1H-benzimidazole);hydrate?
The IUPAC name of zinc;3-carboxy-5-sulfonatobenzoate;bis(2-pyridin-2-yl-1H-benzimidazole);hydrate (CID 139076313) is zinc;3-carboxy-5-sulfonatobenzoate;bis(2-pyridin-2-yl-1H-benzimidazole);hydrate.
What is the SMILES notation for zinc;3-carboxy-5-sulfonatobenzoate;bis(2-pyridin-2-yl-1H-benzimidazole);hydrate?
The canonical SMILES for zinc;3-carboxy-5-sulfonatobenzoate;bis(2-pyridin-2-yl-1H-benzimidazole);hydrate is O.O=C([O-])c1cc(C(=O)O)cc(S(=O)(=O)[O-])c1.[Zn+2].c1ccc(-c2nc3ccccc3[nH]2)nc1.c1ccc(-c2nc3ccccc3[nH]2)nc1.
What is the InChIKey of zinc;3-carboxy-5-sulfonatobenzoate;bis(2-pyridin-2-yl-1H-benzimidazole);hydrate?
The InChIKey is GGTWPNZXUPKWDN-UHFFFAOYSA-L. The full InChI is InChI=1S/2C12H9N3.C8H6O7S.H2O.Zn/c2*1-2-6-10-9(5-1)14-12(15-10)11-7-3-4-8-13-11;9-7(10)4-1-5(8(11)12)3-6(2-4)16(13,14)15;;/h2*1-8H,(H,14,15);1-3H,(H,9,10)(H,11,12)(H,13,14,15);1H2;/q;;;;+2/p-2.
What are the key properties of zinc;3-carboxy-5-sulfonatobenzoate;bis(2-pyridin-2-yl-1H-benzimidazole);hydrate?
zinc;3-carboxy-5-sulfonatobenzoate;bis(2-pyridin-2-yl-1H-benzimidazole);hydrate has a molecular weight of 718.04 g/mol, XLogP of 3.08, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;3-carboxy-5-sulfonatobenzoate;bis(2-pyridin-2-yl-1H-benzimidazole);hydrate is sourced from PubChem (CID 139076313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).