bis(2-[2-(1H-benzimidazol-2-yl)ethyl]-1H-benzimidazole);bis(cadmium(2+));bis(2-(carboxylatomethyl)benzoate)

C50H40Cd2N8O8 — CID 139207365

IUPACbis(2-[2-(1H-benzimidazol-2-yl)ethyl]-1H-benzimidazole);bis(cadmium(2+));bis(2-(carboxylatomethyl)benzoate)
SMILESO=C([O-])Cc1ccccc1C(=O)[O-].O=C([O-])Cc1ccccc1C(=O)[O-].[Cd+2].[Cd+2].c1ccc2[nH]c(CCc3nc4ccccc4[nH]3)nc2c1.c1ccc2[nH]c(CCc3nc4ccccc4[nH]3)nc2c1
InChIInChI=1S/2C16H14N4.2C9H8O4.2Cd/c2*1-2-6-12-11(5-1)17-15(18-12)9-10-16-19-13-7-3-4-8-14(13)20-16;2*10-8(11)5-6-3-1-2-4-7(6)9(12)13;;/h2*1-8H,9-10H2,(H,17,18)(H,19,20);2*1-4H,5H2,(H,10,11)(H,12,13);;/q;;;;2*+2/p-4
InChIKeyLKEKZSOKDMOBIN-UHFFFAOYSA-J
MW1105.74 g/mol
LogP3.13
Rot. Bonds12

About bis(2-[2-(1H-benzimidazol-2-yl)ethyl]-1H-benzimidazole);bis(cadmium(2+));bis(2-(carboxylatomethyl)benzoate)

bis(2-[2-(1H-benzimidazol-2-yl)ethyl]-1H-benzimidazole);bis(cadmium(2+));bis(2-(carboxylatomethyl)benzoate) (PubChem CID 139207365) has the molecular formula C50H40Cd2N8O8 and a molecular weight of 1105.74 g/mol. Its IUPAC name is bis(2-[2-(1H-benzimidazol-2-yl)ethyl]-1H-benzimidazole);bis(cadmium(2+));bis(2-(carboxylatomethyl)benzoate).

Molecular Properties

Compound Namebis(2-[2-(1H-benzimidazol-2-yl)ethyl]-1H-benzimidazole);bis(cadmium(2+));bis(2-(carboxylatomethyl)benzoate)
PubChem CID139207365
Molecular FormulaC50H40Cd2N8O8
Molecular Weight1105.74 g/mol
Exact Mass1108.10
IUPAC Namebis(2-[2-(1H-benzimidazol-2-yl)ethyl]-1H-benzimidazole);bis(cadmium(2+));bis(2-(carboxylatomethyl)benzoate)
SMILESO=C([O-])Cc1ccccc1C(=O)[O-].O=C([O-])Cc1ccccc1C(=O)[O-].[Cd+2].[Cd+2].c1ccc2[nH]c(CCc3nc4ccccc4[nH]3)nc2c1.c1ccc2[nH]c(CCc3nc4ccccc4[nH]3)nc2c1
InChIInChI=1S/2C16H14N4.2C9H8O4.2Cd/c2*1-2-6-12-11(5-1)17-15(18-12)9-10-16-19-13-7-3-4-8-14(13)20-16;2*10-8(11)5-6-3-1-2-4-7(6)9(12)13;;/h2*1-8H,9-10H2,(H,17,18)(H,19,20);2*1-4H,5H2,(H,10,11)(H,12,13);;/q;;;;2*+2/p-4
InChIKeyLKEKZSOKDMOBIN-UHFFFAOYSA-J
XLogP3.13
TPSA275.24 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001105.74
LogP ≤ 53.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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Related Compounds

2,6-Bis(benzimidazol-2-yl)pyridine-terephthalic acid-water (2/1/4)
CID 139060997
Bis[mu-2-(1H-benzoimidazol-2-yl)benzoato-kappa^2^N:O]bis{[2-(1H-benzoimidazol-2-yl)benzoato-kappa^2^N,O]zinc(II)}
CID 139070727
Bis[2-(1H-benzimidazol-2-yl)benzoato]copper(II) dihydrate
CID 139079469
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
2-Methyl-1H-benzimidazol-3-ium 2-carboxybenzoate
CID 139082098
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-1,3-dicarboxylate;bis(2-(1H-benzimidazol-2-yl)-1H-benzimidazole);cobalt(2+);hydrate
CID 139195074
benzene-1,2,4,5-tetracarboxylate;tetrakis(2-(1H-benzimidazol-2-yl)-1H-benzimidazole);bis(cobalt(2+))
CID 139195075
2,2'-(1,2-ethanediyl)bis(1H-benzimidazole) benzene-1,3,5-tricarboxylic acid, C~34~H~26~N~4~O~12~
CID 139207366
bis[2'2-(1,2-ethanediyl)bis(1H-benzimidazole)]-dizinc(II) di(2-benzoate-acetate)
CID 139207403
bis[2'2-(1,4-butanediyl)bis(3H-benzimidazolium)] bis[di(2-carboxy-benzoate)] dihydrate
CID 139207426
bis(2-(1H-benzimidazol-2-yl)benzoate);cadmium(2+);1,10-phenanthroline
CID 168344239

Frequently Asked Questions

What is the IUPAC name of bis(2-[2-(1H-benzimidazol-2-yl)ethyl]-1H-benzimidazole);bis(cadmium(2+));bis(2-(carboxylatomethyl)benzoate)?
The IUPAC name of bis(2-[2-(1H-benzimidazol-2-yl)ethyl]-1H-benzimidazole);bis(cadmium(2+));bis(2-(carboxylatomethyl)benzoate) (CID 139207365) is bis(2-[2-(1H-benzimidazol-2-yl)ethyl]-1H-benzimidazole);bis(cadmium(2+));bis(2-(carboxylatomethyl)benzoate).
What is the SMILES notation for bis(2-[2-(1H-benzimidazol-2-yl)ethyl]-1H-benzimidazole);bis(cadmium(2+));bis(2-(carboxylatomethyl)benzoate)?
The canonical SMILES for bis(2-[2-(1H-benzimidazol-2-yl)ethyl]-1H-benzimidazole);bis(cadmium(2+));bis(2-(carboxylatomethyl)benzoate) is O=C([O-])Cc1ccccc1C(=O)[O-].O=C([O-])Cc1ccccc1C(=O)[O-].[Cd+2].[Cd+2].c1ccc2[nH]c(CCc3nc4ccccc4[nH]3)nc2c1.c1ccc2[nH]c(CCc3nc4ccccc4[nH]3)nc2c1.
What is the InChIKey of bis(2-[2-(1H-benzimidazol-2-yl)ethyl]-1H-benzimidazole);bis(cadmium(2+));bis(2-(carboxylatomethyl)benzoate)?
The InChIKey is LKEKZSOKDMOBIN-UHFFFAOYSA-J. The full InChI is InChI=1S/2C16H14N4.2C9H8O4.2Cd/c2*1-2-6-12-11(5-1)17-15(18-12)9-10-16-19-13-7-3-4-8-14(13)20-16;2*10-8(11)5-6-3-1-2-4-7(6)9(12)13;;/h2*1-8H,9-10H2,(H,17,18)(H,19,20);2*1-4H,5H2,(H,10,11)(H,12,13);;/q;;;;2*+2/p-4.
What are the key properties of bis(2-[2-(1H-benzimidazol-2-yl)ethyl]-1H-benzimidazole);bis(cadmium(2+));bis(2-(carboxylatomethyl)benzoate)?
bis(2-[2-(1H-benzimidazol-2-yl)ethyl]-1H-benzimidazole);bis(cadmium(2+));bis(2-(carboxylatomethyl)benzoate) has a molecular weight of 1105.74 g/mol, XLogP of 3.13, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-[2-(1H-benzimidazol-2-yl)ethyl]-1H-benzimidazole);bis(cadmium(2+));bis(2-(carboxylatomethyl)benzoate) is sourced from PubChem (CID 139207365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).