dicopper;bis(1-[2-(1-methylbenzimidazol-2-yl)ethyliminomethyl]naphthalen-2-olate);dinitrate

C42H36Cu2N8O8 — CID 139198936

IUPACdicopper;bis(1-[2-(1-methylbenzimidazol-2-yl)ethyliminomethyl]naphthalen-2-olate);dinitrate
SMILESCn1c(CC/N=C/c2c([O-])ccc3ccccc23)nc2ccccc21.Cn1c(CC/N=C/c2c([O-])ccc3ccccc23)nc2ccccc21.O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Cu+2].[Cu+2]
InChIInChI=1S/2C21H19N3O.2Cu.2NO3/c2*1-24-19-9-5-4-8-18(19)23-21(24)12-13-22-14-17-16-7-3-2-6-15(16)10-11-20(17)25;;;2*2-1(3)4/h2*2-11,14,25H,12-13H2,1H3;;;;/q;;2*+2;2*-1/p-2/b2*22-14+;;;;
InChIKeyWMZRRISIERCONP-JELNLJKVSA-L
MW907.89 g/mol
LogP6.44
Rot. Bonds8

About dicopper;bis(1-[2-(1-methylbenzimidazol-2-yl)ethyliminomethyl]naphthalen-2-olate);dinitrate

dicopper;bis(1-[2-(1-methylbenzimidazol-2-yl)ethyliminomethyl]naphthalen-2-olate);dinitrate (PubChem CID 139198936) has the molecular formula C42H36Cu2N8O8 and a molecular weight of 907.89 g/mol. Its IUPAC name is dicopper;bis(1-[2-(1-methylbenzimidazol-2-yl)ethyliminomethyl]naphthalen-2-olate);dinitrate.

Molecular Properties

Compound Namedicopper;bis(1-[2-(1-methylbenzimidazol-2-yl)ethyliminomethyl]naphthalen-2-olate);dinitrate
PubChem CID139198936
Molecular FormulaC42H36Cu2N8O8
Molecular Weight907.89 g/mol
Exact Mass906.12
IUPAC Namedicopper;bis(1-[2-(1-methylbenzimidazol-2-yl)ethyliminomethyl]naphthalen-2-olate);dinitrate
SMILESCn1c(CC/N=C/c2c([O-])ccc3ccccc23)nc2ccccc21.Cn1c(CC/N=C/c2c([O-])ccc3ccccc23)nc2ccccc21.O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Cu+2].[Cu+2]
InChIInChI=1S/2C21H19N3O.2Cu.2NO3/c2*1-24-19-9-5-4-8-18(19)23-21(24)12-13-22-14-17-16-7-3-2-6-15(16)10-11-20(17)25;;;2*2-1(3)4/h2*2-11,14,25H,12-13H2,1H3;;;;/q;;2*+2;2*-1/p-2/b2*22-14+;;;;
InChIKeyWMZRRISIERCONP-JELNLJKVSA-L
XLogP6.44
TPSA238.88 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500907.89
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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

1-[1-[(1-Hydroxynaphthalen-2-yl)methyl]benzimidazol-2-yl]naphthalen-2-ol
CID 136257959
2-[4-[8-[4-(4,6-Diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]phenyl]-1-phenylbenzimidazole;[8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl] trifluoromethanesulfonate;[4-(1-phenylbenzimidazol-2-yl)phenyl]boronic acid
CID 158854097
2-[4-[5-[4-(4,6-Diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl]phenyl]-1-phenylbenzimidazole;[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl] trifluoromethanesulfonate;[4-(1-phenylbenzimidazol-2-yl)phenyl]boronic acid
CID 161476193
N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-(2-methylbenzimidazol-1-yl)propanamide;N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-[2-(trifluoromethyl)benzimidazol-1-yl]propanamide
CID 172918490
1-[(1-Hexadecylbenzimidazol-2-yl)iminomethyl]-6-nitronaphthalen-2-ol
CID 4453487
2-(2-Methoxynaphthalen-1-yl)-1-[(2-methoxynaphthalen-1-yl)methyl]-1H-benzimidazole
CID 124006386
ZINC bis(2-benzhydryl-4-methyl-6-(1-propan-2-ylbenzimidazol-2-yl)phenolate)
CID 139041400
ZINC;2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]phenyl]iminomethyl]phenolate;1-methylbenzimidazole
CID 139150485
dicopper;bis(1-[2-(1H-benzimidazol-2-yl)ethyliminomethyl]naphthalen-2-olate);dinitrate
CID 139159468
dizinc;bis(1-[[2-(1H-benzimidazol-2-yl)phenyl]iminomethyl]naphthalen-2-olate);diacetate
CID 139163840
Copper;1-[[2-(1-methylbenzimidazol-2-yl)phenyl]iminomethyl]naphthalen-2-olate;nitrate
CID 139167338
Dicopper;bis(1-[[2-(1-propylbenzimidazol-2-yl)phenyl]iminomethyl]naphthalen-2-olate);dinitrate
CID 139167339

Frequently Asked Questions

What is the IUPAC name of dicopper;bis(1-[2-(1-methylbenzimidazol-2-yl)ethyliminomethyl]naphthalen-2-olate);dinitrate?
The IUPAC name of dicopper;bis(1-[2-(1-methylbenzimidazol-2-yl)ethyliminomethyl]naphthalen-2-olate);dinitrate (CID 139198936) is dicopper;bis(1-[2-(1-methylbenzimidazol-2-yl)ethyliminomethyl]naphthalen-2-olate);dinitrate.
What is the SMILES notation for dicopper;bis(1-[2-(1-methylbenzimidazol-2-yl)ethyliminomethyl]naphthalen-2-olate);dinitrate?
The canonical SMILES for dicopper;bis(1-[2-(1-methylbenzimidazol-2-yl)ethyliminomethyl]naphthalen-2-olate);dinitrate is Cn1c(CC/N=C/c2c([O-])ccc3ccccc23)nc2ccccc21.Cn1c(CC/N=C/c2c([O-])ccc3ccccc23)nc2ccccc21.O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Cu+2].[Cu+2].
What is the InChIKey of dicopper;bis(1-[2-(1-methylbenzimidazol-2-yl)ethyliminomethyl]naphthalen-2-olate);dinitrate?
The InChIKey is WMZRRISIERCONP-JELNLJKVSA-L. The full InChI is InChI=1S/2C21H19N3O.2Cu.2NO3/c2*1-24-19-9-5-4-8-18(19)23-21(24)12-13-22-14-17-16-7-3-2-6-15(16)10-11-20(17)25;;;2*2-1(3)4/h2*2-11,14,25H,12-13H2,1H3;;;;/q;;2*+2;2*-1/p-2/b2*22-14+;;;;.
What are the key properties of dicopper;bis(1-[2-(1-methylbenzimidazol-2-yl)ethyliminomethyl]naphthalen-2-olate);dinitrate?
dicopper;bis(1-[2-(1-methylbenzimidazol-2-yl)ethyliminomethyl]naphthalen-2-olate);dinitrate has a molecular weight of 907.89 g/mol, XLogP of 6.44, 8 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for dicopper;bis(1-[2-(1-methylbenzimidazol-2-yl)ethyliminomethyl]naphthalen-2-olate);dinitrate is sourced from PubChem (CID 139198936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).