bis(1H-benzimidazole);bis(1H-benzimidazole-2-carboxylate);nickel(2+)

C30H22N8NiO4 — CID 139061215

IUPACbis(1H-benzimidazole);bis(1H-benzimidazole-2-carboxylate);nickel(2+)
SMILESO=C([O-])c1nc2ccccc2[nH]1.O=C([O-])c1nc2ccccc2[nH]1.[Ni+2].c1ccc2[nH]cnc2c1.c1ccc2[nH]cnc2c1
InChIInChI=1S/2C8H6N2O2.2C7H6N2.Ni/c2*11-8(12)7-9-5-3-1-2-4-6(5)10-7;2*1-2-4-7-6(3-1)8-5-9-7;/h2*1-4H,(H,9,10)(H,11,12);2*1-5H,(H,8,9);/q;;;;+2/p-2
InChIKeyMXOSJBCXSYLTOS-UHFFFAOYSA-L
MW617.25 g/mol
LogP2.98
Rot. Bonds2

About bis(1H-benzimidazole);bis(1H-benzimidazole-2-carboxylate);nickel(2+)

bis(1H-benzimidazole);bis(1H-benzimidazole-2-carboxylate);nickel(2+) (PubChem CID 139061215) has the molecular formula C30H22N8NiO4 and a molecular weight of 617.25 g/mol. Its IUPAC name is bis(1H-benzimidazole);bis(1H-benzimidazole-2-carboxylate);nickel(2+).

Molecular Properties

Compound Namebis(1H-benzimidazole);bis(1H-benzimidazole-2-carboxylate);nickel(2+)
PubChem CID139061215
Molecular FormulaC30H22N8NiO4
Molecular Weight617.25 g/mol
Exact Mass616.11
IUPAC Namebis(1H-benzimidazole);bis(1H-benzimidazole-2-carboxylate);nickel(2+)
SMILESO=C([O-])c1nc2ccccc2[nH]1.O=C([O-])c1nc2ccccc2[nH]1.[Ni+2].c1ccc2[nH]cnc2c1.c1ccc2[nH]cnc2c1
InChIInChI=1S/2C8H6N2O2.2C7H6N2.Ni/c2*11-8(12)7-9-5-3-1-2-4-6(5)10-7;2*1-2-4-7-6(3-1)8-5-9-7;/h2*1-4H,(H,9,10)(H,11,12);2*1-5H,(H,8,9);/q;;;;+2/p-2
InChIKeyMXOSJBCXSYLTOS-UHFFFAOYSA-L
XLogP2.98
TPSA194.98 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.25
LogP ≤ 52.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

bis(1-(1H-benzimidazol-2-yl)-N-(1H-benzimidazol-2-ylmethyl)methanamine);nickel(2+);dichloride
CID 139055750
trans-bis(1H-benzimidazole-2-carboxylato-kappa^2^N^3^,O)bis(ethanol-kappaO)cadmium
CID 139061214
benzimidazol-1-id-2-ylmethanamine;bis(1H-benzimidazol-2-ylmethanamine);cyanoiminomethylideneazanide;nickel(2+);hydrate
CID 139065588
Tetrakis(benzimidazole-kappaN)(malonato-kappa^2^O,O')cobalt(II)
CID 139066141
[N,N,N',N'-Tetrakis(benzimidazol-2-ylmethyl)ethane-1,2-diamine]nickel(II) dinitrate methanol solvate
CID 139068904
[N,N,N',N'-Tetrakis(benzimidazol-2-ylmethyl)ethane-1,2-diamine]nickel(II) dichloride trimethanol solvate
CID 139072153
Bis[bis(1H-benzimidazol-2-ylmethyl)amine]copper(II) dichloride methanol disolvate dihydrate
CID 139073996
Di-mu-acetato-mu-aqua-bis[acetatobis(1H-benzimidazole)cobalt(II)]
CID 139074772
Bis(nitrato-kappaO)[(S)-2-(pyrrolidin-2-yl)-1H-benzimidazole]cadmium(II)
CID 139075012
Bis(1H-benzimidazole-2-carboxylato-kappa^2^N^3^,O)bis(ethanol-kappaO)manganese(II)
CID 139084459
tris(manganese(2+));bis(2-pyridin-2-yl-1H-benzimidazole);hexaacetate
CID 139135209
tetrakis(1H-benzimidazol-3-ium);oxalate;zirconium(4+);hydrate
CID 139144835

Frequently Asked Questions

What is the IUPAC name of bis(1H-benzimidazole);bis(1H-benzimidazole-2-carboxylate);nickel(2+)?
The IUPAC name of bis(1H-benzimidazole);bis(1H-benzimidazole-2-carboxylate);nickel(2+) (CID 139061215) is bis(1H-benzimidazole);bis(1H-benzimidazole-2-carboxylate);nickel(2+).
What is the SMILES notation for bis(1H-benzimidazole);bis(1H-benzimidazole-2-carboxylate);nickel(2+)?
The canonical SMILES for bis(1H-benzimidazole);bis(1H-benzimidazole-2-carboxylate);nickel(2+) is O=C([O-])c1nc2ccccc2[nH]1.O=C([O-])c1nc2ccccc2[nH]1.[Ni+2].c1ccc2[nH]cnc2c1.c1ccc2[nH]cnc2c1.
What is the InChIKey of bis(1H-benzimidazole);bis(1H-benzimidazole-2-carboxylate);nickel(2+)?
The InChIKey is MXOSJBCXSYLTOS-UHFFFAOYSA-L. The full InChI is InChI=1S/2C8H6N2O2.2C7H6N2.Ni/c2*11-8(12)7-9-5-3-1-2-4-6(5)10-7;2*1-2-4-7-6(3-1)8-5-9-7;/h2*1-4H,(H,9,10)(H,11,12);2*1-5H,(H,8,9);/q;;;;+2/p-2.
What are the key properties of bis(1H-benzimidazole);bis(1H-benzimidazole-2-carboxylate);nickel(2+)?
bis(1H-benzimidazole);bis(1H-benzimidazole-2-carboxylate);nickel(2+) has a molecular weight of 617.25 g/mol, XLogP of 2.98, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1H-benzimidazole);bis(1H-benzimidazole-2-carboxylate);nickel(2+) is sourced from PubChem (CID 139061215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).