copper;bis(2-(1H-imidazol-2-yl)-1H-imidazole);bis(4-methylbenzoate)

C28H26CuN8O4 — CID 139077874

IUPACcopper;bis(2-(1H-imidazol-2-yl)-1H-imidazole);bis(4-methylbenzoate)
SMILESCc1ccc(C(=O)[O-])cc1.Cc1ccc(C(=O)[O-])cc1.[Cu+2].c1c[nH]c(-c2ncc[nH]2)n1.c1c[nH]c(-c2ncc[nH]2)n1
InChIInChI=1S/2C8H8O2.2C6H6N4.Cu/c2*1-6-2-4-7(5-3-6)8(9)10;2*1-2-8-5(7-1)6-9-3-4-10-6;/h2*2-5H,1H3,(H,9,10);2*1-4H,(H,7,8)(H,9,10);/q;;;;+2/p-2
InChIKeyQZMUZECSLASZNX-UHFFFAOYSA-L
MW602.11 g/mol
LogP2.31
Rot. Bonds4

About copper;bis(2-(1H-imidazol-2-yl)-1H-imidazole);bis(4-methylbenzoate)

copper;bis(2-(1H-imidazol-2-yl)-1H-imidazole);bis(4-methylbenzoate) (PubChem CID 139077874) has the molecular formula C28H26CuN8O4 and a molecular weight of 602.11 g/mol. Its IUPAC name is copper;bis(2-(1H-imidazol-2-yl)-1H-imidazole);bis(4-methylbenzoate).

Molecular Properties

Compound Namecopper;bis(2-(1H-imidazol-2-yl)-1H-imidazole);bis(4-methylbenzoate)
PubChem CID139077874
Molecular FormulaC28H26CuN8O4
Molecular Weight602.11 g/mol
Exact Mass601.14
IUPAC Namecopper;bis(2-(1H-imidazol-2-yl)-1H-imidazole);bis(4-methylbenzoate)
SMILESCc1ccc(C(=O)[O-])cc1.Cc1ccc(C(=O)[O-])cc1.[Cu+2].c1c[nH]c(-c2ncc[nH]2)n1.c1c[nH]c(-c2ncc[nH]2)n1
InChIInChI=1S/2C8H8O2.2C6H6N4.Cu/c2*1-6-2-4-7(5-3-6)8(9)10;2*1-2-8-5(7-1)6-9-3-4-10-6;/h2*2-5H,1H3,(H,9,10);2*1-4H,(H,7,8)(H,9,10);/q;;;;+2/p-2
InChIKeyQZMUZECSLASZNX-UHFFFAOYSA-L
XLogP2.31
TPSA194.98 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.11
LogP ≤ 52.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

4-(1H-imidazol-2-yl)benzoate
CID 6986647
gadolinium(3+);tris(4-methylbenzoate)
CID 159199337
mercury(2+);bis(4-methylbenzoate)
CID 22604467
azanium 4-methylbenzoate
CID 67114247
tetrazinc;hexakis(4-methylbenzoate);oxygen(2-)
CID 139137478
[2-(4-methylphenyl)-2-oxoethyl] 4-(1H-imidazol-2-yl)benzoate
CID 23915920
4-(1H-imidazol-2-yl)benzoic acid;hydrochloride
CID 68829715
copper;bis(4-methylbenzoate);bis(pyridine-4-carboxamide);dihydrate
CID 139079434
sodium;4-[hydroxy-[5-(1H-imidazol-2-yl)-2-methylphenyl]methyl]-3,5-dimethylbenzoate;dihydrate
CID 70188542
2-(4-methyl-2-nitrophenyl)-1H-imidazole
CID 67618498
[6-[4-(1H-imidazol-2-yl)benzoyl]cyclohex-3-en-1-yl]-[4-(1H-imidazol-2-yl)phenyl]methanone
CID 23301380
N-[4-(1H-imidazol-2-yl)phenyl]-2-(4-methylphenyl)acetamide
CID 110726544

Frequently Asked Questions

What is the IUPAC name of copper;bis(2-(1H-imidazol-2-yl)-1H-imidazole);bis(4-methylbenzoate)?
The IUPAC name of copper;bis(2-(1H-imidazol-2-yl)-1H-imidazole);bis(4-methylbenzoate) (CID 139077874) is copper;bis(2-(1H-imidazol-2-yl)-1H-imidazole);bis(4-methylbenzoate).
What is the SMILES notation for copper;bis(2-(1H-imidazol-2-yl)-1H-imidazole);bis(4-methylbenzoate)?
The canonical SMILES for copper;bis(2-(1H-imidazol-2-yl)-1H-imidazole);bis(4-methylbenzoate) is Cc1ccc(C(=O)[O-])cc1.Cc1ccc(C(=O)[O-])cc1.[Cu+2].c1c[nH]c(-c2ncc[nH]2)n1.c1c[nH]c(-c2ncc[nH]2)n1.
What is the InChIKey of copper;bis(2-(1H-imidazol-2-yl)-1H-imidazole);bis(4-methylbenzoate)?
The InChIKey is QZMUZECSLASZNX-UHFFFAOYSA-L. The full InChI is InChI=1S/2C8H8O2.2C6H6N4.Cu/c2*1-6-2-4-7(5-3-6)8(9)10;2*1-2-8-5(7-1)6-9-3-4-10-6;/h2*2-5H,1H3,(H,9,10);2*1-4H,(H,7,8)(H,9,10);/q;;;;+2/p-2.
What are the key properties of copper;bis(2-(1H-imidazol-2-yl)-1H-imidazole);bis(4-methylbenzoate)?
copper;bis(2-(1H-imidazol-2-yl)-1H-imidazole);bis(4-methylbenzoate) has a molecular weight of 602.11 g/mol, XLogP of 2.31, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for copper;bis(2-(1H-imidazol-2-yl)-1H-imidazole);bis(4-methylbenzoate) is sourced from PubChem (CID 139077874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).