zinc;tris(2-(4,5-dimethyl-1H-imidazol-2-yl)-4,5-dimethyl-1H-imidazole);dinitrate

C30H42N14O6Zn — CID 139067880

IUPACzinc;tris(2-(4,5-dimethyl-1H-imidazol-2-yl)-4,5-dimethyl-1H-imidazole);dinitrate
SMILESCc1nc(-c2nc(C)c(C)[nH]2)[nH]c1C.Cc1nc(-c2nc(C)c(C)[nH]2)[nH]c1C.Cc1nc(-c2nc(C)c(C)[nH]2)[nH]c1C.O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Zn+2]
InChIInChI=1S/3C10H14N4.2NO3.Zn/c3*1-5-6(2)12-9(11-5)10-13-7(3)8(4)14-10;2*2-1(3)4;/h3*1-4H3,(H,11,12)(H,13,14);;;/q;;;2*-1;+2
InChIKeyJSFMRJFCHCDNLF-UHFFFAOYSA-N
MW760.15 g/mol
LogP5.62
Rot. Bonds3

About zinc;tris(2-(4,5-dimethyl-1H-imidazol-2-yl)-4,5-dimethyl-1H-imidazole);dinitrate

zinc;tris(2-(4,5-dimethyl-1H-imidazol-2-yl)-4,5-dimethyl-1H-imidazole);dinitrate (PubChem CID 139067880) has the molecular formula C30H42N14O6Zn and a molecular weight of 760.15 g/mol. Its IUPAC name is zinc;tris(2-(4,5-dimethyl-1H-imidazol-2-yl)-4,5-dimethyl-1H-imidazole);dinitrate.

Molecular Properties

Compound Namezinc;tris(2-(4,5-dimethyl-1H-imidazol-2-yl)-4,5-dimethyl-1H-imidazole);dinitrate
PubChem CID139067880
Molecular FormulaC30H42N14O6Zn
Molecular Weight760.15 g/mol
Exact Mass758.27
IUPAC Namezinc;tris(2-(4,5-dimethyl-1H-imidazol-2-yl)-4,5-dimethyl-1H-imidazole);dinitrate
SMILESCc1nc(-c2nc(C)c(C)[nH]2)[nH]c1C.Cc1nc(-c2nc(C)c(C)[nH]2)[nH]c1C.Cc1nc(-c2nc(C)c(C)[nH]2)[nH]c1C.O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Zn+2]
InChIInChI=1S/3C10H14N4.2NO3.Zn/c3*1-5-6(2)12-9(11-5)10-13-7(3)8(4)14-10;2*2-1(3)4;/h3*1-4H3,(H,11,12)(H,13,14);;;/q;;;2*-1;+2
InChIKeyJSFMRJFCHCDNLF-UHFFFAOYSA-N
XLogP5.62
TPSA304.48 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds3
Heavy Atoms51
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500760.15
LogP ≤ 55.62
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4,5-dimethyl-2-(4-nitrophenyl)-1H-imidazole
CID 20685081
carbanide;2-(4,5-dimethyl-1H-imidazol-2-yl)-4,5-dimethyl-1H-imidazole;1,2,3,4,5-pentamethylcyclopentane;rhodium;hydrate
CID 162285194
2,4-dimethyl-5-nitro-1H-imidazole
CID 135554430
2,4-dimethyl-5-nitro-1H-imidazole;hydrochloride
CID 137278553
4,5-dimethyl-2-(2,4,6-trimethylphenyl)-1H-imidazole
CID 118272345
2-methyl-5-nitro-1H-imidazole-4-thiol
CID 3628941
zinc dinitrate
CID 24518
4,5-dimethyl-1H-imidazole-2-carboxylic acid
CID 14474276
2-(4-methoxyphenyl)-4-methyl-5-nitro-1H-imidazole
CID 135671327
2-(4,5-dimethyl-1H-imidazol-2-yl)-4-methylaniline
CID 65454715
acetaldehyde;butane-2,3-dione;molecular iodine;2,4,5-trimethyl-1H-imidazole
CID 161228444
5-bromo-4-chloro-2-(4,5-dimethyl-1H-imidazol-2-yl)pyrimidine
CID 164661947

Frequently Asked Questions

What is the IUPAC name of zinc;tris(2-(4,5-dimethyl-1H-imidazol-2-yl)-4,5-dimethyl-1H-imidazole);dinitrate?
The IUPAC name of zinc;tris(2-(4,5-dimethyl-1H-imidazol-2-yl)-4,5-dimethyl-1H-imidazole);dinitrate (CID 139067880) is zinc;tris(2-(4,5-dimethyl-1H-imidazol-2-yl)-4,5-dimethyl-1H-imidazole);dinitrate.
What is the SMILES notation for zinc;tris(2-(4,5-dimethyl-1H-imidazol-2-yl)-4,5-dimethyl-1H-imidazole);dinitrate?
The canonical SMILES for zinc;tris(2-(4,5-dimethyl-1H-imidazol-2-yl)-4,5-dimethyl-1H-imidazole);dinitrate is Cc1nc(-c2nc(C)c(C)[nH]2)[nH]c1C.Cc1nc(-c2nc(C)c(C)[nH]2)[nH]c1C.Cc1nc(-c2nc(C)c(C)[nH]2)[nH]c1C.O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Zn+2].
What is the InChIKey of zinc;tris(2-(4,5-dimethyl-1H-imidazol-2-yl)-4,5-dimethyl-1H-imidazole);dinitrate?
The InChIKey is JSFMRJFCHCDNLF-UHFFFAOYSA-N. The full InChI is InChI=1S/3C10H14N4.2NO3.Zn/c3*1-5-6(2)12-9(11-5)10-13-7(3)8(4)14-10;2*2-1(3)4;/h3*1-4H3,(H,11,12)(H,13,14);;;/q;;;2*-1;+2.
What are the key properties of zinc;tris(2-(4,5-dimethyl-1H-imidazol-2-yl)-4,5-dimethyl-1H-imidazole);dinitrate?
zinc;tris(2-(4,5-dimethyl-1H-imidazol-2-yl)-4,5-dimethyl-1H-imidazole);dinitrate has a molecular weight of 760.15 g/mol, XLogP of 5.62, 3 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;tris(2-(4,5-dimethyl-1H-imidazol-2-yl)-4,5-dimethyl-1H-imidazole);dinitrate is sourced from PubChem (CID 139067880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).