benzene-1,3-dicarboxylate;bis(2-(1H-benzimidazol-2-yl)-1H-benzimidazole);cobalt(2+);hydrate

C36H26CoN8O5 — CID 139195074

IUPACbenzene-1,3-dicarboxylate;bis(2-(1H-benzimidazol-2-yl)-1H-benzimidazole);cobalt(2+);hydrate
SMILESO.O=C([O-])c1cccc(C(=O)[O-])c1.[Co+2].c1ccc2[nH]c(-c3nc4ccccc4[nH]3)nc2c1.c1ccc2[nH]c(-c3nc4ccccc4[nH]3)nc2c1
InChIInChI=1S/2C14H10N4.C8H6O4.Co.H2O/c2*1-2-6-10-9(5-1)15-13(16-10)14-17-11-7-3-4-8-12(11)18-14;9-7(10)5-2-1-3-6(4-5)8(11)12;;/h2*1-8H,(H,15,16)(H,17,18);1-4H,(H,9,10)(H,11,12);;1H2/q;;;+2;/p-2
InChIKeyONKKRJLCXPFAQQ-UHFFFAOYSA-L
MW709.59 g/mol
LogP3.80
Rot. Bonds4

About benzene-1,3-dicarboxylate;bis(2-(1H-benzimidazol-2-yl)-1H-benzimidazole);cobalt(2+);hydrate

benzene-1,3-dicarboxylate;bis(2-(1H-benzimidazol-2-yl)-1H-benzimidazole);cobalt(2+);hydrate (PubChem CID 139195074) has the molecular formula C36H26CoN8O5 and a molecular weight of 709.59 g/mol. Its IUPAC name is benzene-1,3-dicarboxylate;bis(2-(1H-benzimidazol-2-yl)-1H-benzimidazole);cobalt(2+);hydrate.

Molecular Properties

Compound Namebenzene-1,3-dicarboxylate;bis(2-(1H-benzimidazol-2-yl)-1H-benzimidazole);cobalt(2+);hydrate
PubChem CID139195074
Molecular FormulaC36H26CoN8O5
Molecular Weight709.59 g/mol
Exact Mass709.14
IUPAC Namebenzene-1,3-dicarboxylate;bis(2-(1H-benzimidazol-2-yl)-1H-benzimidazole);cobalt(2+);hydrate
SMILESO.O=C([O-])c1cccc(C(=O)[O-])c1.[Co+2].c1ccc2[nH]c(-c3nc4ccccc4[nH]3)nc2c1.c1ccc2[nH]c(-c3nc4ccccc4[nH]3)nc2c1
InChIInChI=1S/2C14H10N4.C8H6O4.Co.H2O/c2*1-2-6-10-9(5-1)15-13(16-10)14-17-11-7-3-4-8-12(11)18-14;9-7(10)5-2-1-3-6(4-5)8(11)12;;/h2*1-8H,(H,15,16)(H,17,18);1-4H,(H,9,10)(H,11,12);;1H2/q;;;+2;/p-2
InChIKeyONKKRJLCXPFAQQ-UHFFFAOYSA-L
XLogP3.80
TPSA226.48 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500709.59
LogP ≤ 53.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

zinc;1-(1H-benzimidazol-2-yl)-N,N-bis(1H-benzimidazol-2-ylmethyl)methanamine;methanol;benzoate;tetrafluoroborate
CID 139055933
2,6-Bis(benzimidazol-2-yl)pyridine-terephthalic acid-water (2/1/4)
CID 139060997
2-[1-(1H-Benzimidazol-2-yl)propyl]-1H-benzimidazol-3-ium 3,5-dicarboxybenzoate-benzene-1,3,5-tricarboxylic acid-water (1/1/1)
CID 139079863
Bis[mu-3-(1H-benzimidazol-2-yl)benzoato]dicopper(I)
CID 139080177
Bis[6-(1H-benzimidazol-2-yl-kappaN^3^)pyridine-2-carboxylato-kappa^2^N,O]cobalt(II) dihydrate
CID 139082775
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
bis(1-(1H-benzimidazol-3-ium-2-yl)-N,N-bis(1H-benzimidazol-2-ylmethyl)methanamine);4,6-dicarboxybenzene-1,3-dicarboxylate;bis(N,N-dimethylformamide);hydrate
CID 139144715
bis(1-(1H-benzimidazol-3-ium-2-yl)-N,N-bis(1H-benzimidazol-2-ylmethyl)methanamine);bis(N,N-dimethylformamide);terephthalate
CID 139144716
benzene-1,3-dicarboxylate;bis(1-(1H-benzimidazol-3-ium-2-yl)-N,N-bis(1H-benzimidazol-2-ylmethyl)methanamine);bis(N,N-dimethylformamide)
CID 139144717
benzene-1,2,4,5-tetracarboxylate;tetrakis(2-(1H-benzimidazol-2-yl)-1H-benzimidazole);bis(cobalt(2+))
CID 139195075
zinc;2-aminobenzoate;1-(1H-benzimidazol-2-yl)-N,N-bis(1H-benzimidazol-2-ylmethyl)methanamine;perchlorate
CID 139207153

Frequently Asked Questions

What is the IUPAC name of benzene-1,3-dicarboxylate;bis(2-(1H-benzimidazol-2-yl)-1H-benzimidazole);cobalt(2+);hydrate?
The IUPAC name of benzene-1,3-dicarboxylate;bis(2-(1H-benzimidazol-2-yl)-1H-benzimidazole);cobalt(2+);hydrate (CID 139195074) is benzene-1,3-dicarboxylate;bis(2-(1H-benzimidazol-2-yl)-1H-benzimidazole);cobalt(2+);hydrate.
What is the SMILES notation for benzene-1,3-dicarboxylate;bis(2-(1H-benzimidazol-2-yl)-1H-benzimidazole);cobalt(2+);hydrate?
The canonical SMILES for benzene-1,3-dicarboxylate;bis(2-(1H-benzimidazol-2-yl)-1H-benzimidazole);cobalt(2+);hydrate is O.O=C([O-])c1cccc(C(=O)[O-])c1.[Co+2].c1ccc2[nH]c(-c3nc4ccccc4[nH]3)nc2c1.c1ccc2[nH]c(-c3nc4ccccc4[nH]3)nc2c1.
What is the InChIKey of benzene-1,3-dicarboxylate;bis(2-(1H-benzimidazol-2-yl)-1H-benzimidazole);cobalt(2+);hydrate?
The InChIKey is ONKKRJLCXPFAQQ-UHFFFAOYSA-L. The full InChI is InChI=1S/2C14H10N4.C8H6O4.Co.H2O/c2*1-2-6-10-9(5-1)15-13(16-10)14-17-11-7-3-4-8-12(11)18-14;9-7(10)5-2-1-3-6(4-5)8(11)12;;/h2*1-8H,(H,15,16)(H,17,18);1-4H,(H,9,10)(H,11,12);;1H2/q;;;+2;/p-2.
What are the key properties of benzene-1,3-dicarboxylate;bis(2-(1H-benzimidazol-2-yl)-1H-benzimidazole);cobalt(2+);hydrate?
benzene-1,3-dicarboxylate;bis(2-(1H-benzimidazol-2-yl)-1H-benzimidazole);cobalt(2+);hydrate has a molecular weight of 709.59 g/mol, XLogP of 3.80, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,3-dicarboxylate;bis(2-(1H-benzimidazol-2-yl)-1H-benzimidazole);cobalt(2+);hydrate is sourced from PubChem (CID 139195074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).