bis(3,5-dicarboxybenzoate);bis(2-(imidazol-1-ylmethyl)-1H-benzimidazole);nickel(2+);octahydrate

C40H46N8NiO20 — CID 139085413

IUPACbis(3,5-dicarboxybenzoate);bis(2-(imidazol-1-ylmethyl)-1H-benzimidazole);nickel(2+);octahydrate
SMILESO.O.O.O.O.O.O.O.O=C([O-])c1cc(C(=O)O)cc(C(=O)O)c1.O=C([O-])c1cc(C(=O)O)cc(C(=O)O)c1.[Ni+2].c1ccc2[nH]c(Cn3ccnc3)nc2c1.c1ccc2[nH]c(Cn3ccnc3)nc2c1
InChIInChI=1S/2C11H10N4.2C9H6O6.Ni.8H2O/c2*1-2-4-10-9(3-1)13-11(14-10)7-15-6-5-12-8-15;2*10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15;;;;;;;;;/h2*1-6,8H,7H2,(H,13,14);2*1-3H,(H,10,11)(H,12,13)(H,14,15);;8*1H2/q;;;;+2;;;;;;;;/p-2
InChIKeyROEUZNULGRJIAA-UHFFFAOYSA-L
MW1017.54 g/mol
LogP-4.09
Rot. Bonds10

About bis(3,5-dicarboxybenzoate);bis(2-(imidazol-1-ylmethyl)-1H-benzimidazole);nickel(2+);octahydrate

bis(3,5-dicarboxybenzoate);bis(2-(imidazol-1-ylmethyl)-1H-benzimidazole);nickel(2+);octahydrate (PubChem CID 139085413) has the molecular formula C40H46N8NiO20 and a molecular weight of 1017.54 g/mol. Its IUPAC name is bis(3,5-dicarboxybenzoate);bis(2-(imidazol-1-ylmethyl)-1H-benzimidazole);nickel(2+);octahydrate.

Molecular Properties

Compound Namebis(3,5-dicarboxybenzoate);bis(2-(imidazol-1-ylmethyl)-1H-benzimidazole);nickel(2+);octahydrate
PubChem CID139085413
Molecular FormulaC40H46N8NiO20
Molecular Weight1017.54 g/mol
Exact Mass1016.22
IUPAC Namebis(3,5-dicarboxybenzoate);bis(2-(imidazol-1-ylmethyl)-1H-benzimidazole);nickel(2+);octahydrate
SMILESO.O.O.O.O.O.O.O.O=C([O-])c1cc(C(=O)O)cc(C(=O)O)c1.O=C([O-])c1cc(C(=O)O)cc(C(=O)O)c1.[Ni+2].c1ccc2[nH]c(Cn3ccnc3)nc2c1.c1ccc2[nH]c(Cn3ccnc3)nc2c1
InChIInChI=1S/2C11H10N4.2C9H6O6.Ni.8H2O/c2*1-2-4-10-9(3-1)13-11(14-10)7-15-6-5-12-8-15;2*10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15;;;;;;;;;/h2*1-6,8H,7H2,(H,13,14);2*1-3H,(H,10,11)(H,12,13)(H,14,15);;8*1H2/q;;;;+2;;;;;;;;/p-2
InChIKeyROEUZNULGRJIAA-UHFFFAOYSA-L
XLogP-4.09
TPSA574.46 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001017.54
LogP ≤ 5-4.09
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

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Related Compounds

2-[5-[[4-Methyl-6-(1-methylbenzimidazol-2-yl)-2-pentylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid
CID 127053315
2-[5-[[2,4-Dimethyl-6-(1-methylbenzimidazol-2-yl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid
CID 127053311
2-[5-[[2-Ethyl-4-methyl-6-(1-methylbenzimidazol-2-yl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid
CID 127053312
2-[5-[[4-Methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid
CID 127053313
2-[5-[[2-Butyl-4-methyl-6-(1-methylbenzimidazol-2-yl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid
CID 127053314
2,6-Bis(benzimidazol-2-yl)pyridine-terephthalic acid-water (2/1/4)
CID 139060997
Bis(1H-imidazole-kappaN^3^)bis(4-methylbenzoato-kappaO)zinc(II) 4-methylbenzoic acid disolvate
CID 139071616
Bis[mu-2-(3-pyridyl)benzimidazole]bis[bis(3,5-dicarboxybenzoato)silver(I)]
CID 139073587
Bis(mu-3-hydroxybenzoato)-kappa^2^O^1^:O^3^;kappa^2^O^3^:O^1^-bis[bis(1H-benzimidazole-kappaN^3^)(3-hydroxybenzoato-kappaO)nickel(II)] bis(1H-benzimidazole-kappaN^3^)bis(3-hydroxybenzoato-kappaO^1^)nickel(II) hexahydrate
CID 139074311
Terephthalic acid-2,2'-dimethyl-1,1'-(butane-1,4-diyl)dibenzimidazole (2/3)
CID 139074557
(3-Carboxy-5-sulfonatobenzoato-kappa^2^O^1^,O^1'^)bis[2-(2-pyridyl)-1H-benzimidazole-kappa^2^N^2^,N^3^]zinc(II) monohydrate
CID 139076313
Benzimidazolium 3,5-dicarboxybenzoate trihydrate
CID 139079160

Frequently Asked Questions

What is the IUPAC name of bis(3,5-dicarboxybenzoate);bis(2-(imidazol-1-ylmethyl)-1H-benzimidazole);nickel(2+);octahydrate?
The IUPAC name of bis(3,5-dicarboxybenzoate);bis(2-(imidazol-1-ylmethyl)-1H-benzimidazole);nickel(2+);octahydrate (CID 139085413) is bis(3,5-dicarboxybenzoate);bis(2-(imidazol-1-ylmethyl)-1H-benzimidazole);nickel(2+);octahydrate.
What is the SMILES notation for bis(3,5-dicarboxybenzoate);bis(2-(imidazol-1-ylmethyl)-1H-benzimidazole);nickel(2+);octahydrate?
The canonical SMILES for bis(3,5-dicarboxybenzoate);bis(2-(imidazol-1-ylmethyl)-1H-benzimidazole);nickel(2+);octahydrate is O.O.O.O.O.O.O.O.O=C([O-])c1cc(C(=O)O)cc(C(=O)O)c1.O=C([O-])c1cc(C(=O)O)cc(C(=O)O)c1.[Ni+2].c1ccc2[nH]c(Cn3ccnc3)nc2c1.c1ccc2[nH]c(Cn3ccnc3)nc2c1.
What is the InChIKey of bis(3,5-dicarboxybenzoate);bis(2-(imidazol-1-ylmethyl)-1H-benzimidazole);nickel(2+);octahydrate?
The InChIKey is ROEUZNULGRJIAA-UHFFFAOYSA-L. The full InChI is InChI=1S/2C11H10N4.2C9H6O6.Ni.8H2O/c2*1-2-4-10-9(3-1)13-11(14-10)7-15-6-5-12-8-15;2*10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15;;;;;;;;;/h2*1-6,8H,7H2,(H,13,14);2*1-3H,(H,10,11)(H,12,13)(H,14,15);;8*1H2/q;;;;+2;;;;;;;;/p-2.
What are the key properties of bis(3,5-dicarboxybenzoate);bis(2-(imidazol-1-ylmethyl)-1H-benzimidazole);nickel(2+);octahydrate?
bis(3,5-dicarboxybenzoate);bis(2-(imidazol-1-ylmethyl)-1H-benzimidazole);nickel(2+);octahydrate has a molecular weight of 1017.54 g/mol, XLogP of -4.09, 10 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3,5-dicarboxybenzoate);bis(2-(imidazol-1-ylmethyl)-1H-benzimidazole);nickel(2+);octahydrate is sourced from PubChem (CID 139085413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).