copper;bis(2-[3-(1H-benzimidazol-2-yl)propyl]-1H-benzimidazole);methanol;dinitrate

C36H40CuN10O8 — CID 139072059

IUPACcopper;bis(2-[3-(1H-benzimidazol-2-yl)propyl]-1H-benzimidazole);methanol;dinitrate
SMILESCO.CO.O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Cu+2].c1ccc2[nH]c(CCCc3nc4ccccc4[nH]3)nc2c1.c1ccc2[nH]c(CCCc3nc4ccccc4[nH]3)nc2c1
InChIInChI=1S/2C17H16N4.2CH4O.Cu.2NO3/c2*1-2-7-13-12(6-1)18-16(19-13)10-5-11-17-20-14-8-3-4-9-15(14)21-17;2*1-2;;2*2-1(3)4/h2*1-4,6-9H,5,10-11H2,(H,18,19)(H,20,21);2*2H,1H3;;;/q;;;;+2;2*-1
InChIKeyWOHHNGZRIBGPFC-UHFFFAOYSA-N
MW804.32 g/mol
LogP5.97
Rot. Bonds8

About copper;bis(2-[3-(1H-benzimidazol-2-yl)propyl]-1H-benzimidazole);methanol;dinitrate

copper;bis(2-[3-(1H-benzimidazol-2-yl)propyl]-1H-benzimidazole);methanol;dinitrate (PubChem CID 139072059) has the molecular formula C36H40CuN10O8 and a molecular weight of 804.32 g/mol. Its IUPAC name is copper;bis(2-[3-(1H-benzimidazol-2-yl)propyl]-1H-benzimidazole);methanol;dinitrate.

Molecular Properties

Compound Namecopper;bis(2-[3-(1H-benzimidazol-2-yl)propyl]-1H-benzimidazole);methanol;dinitrate
PubChem CID139072059
Molecular FormulaC36H40CuN10O8
Molecular Weight804.32 g/mol
Exact Mass803.23
IUPAC Namecopper;bis(2-[3-(1H-benzimidazol-2-yl)propyl]-1H-benzimidazole);methanol;dinitrate
SMILESCO.CO.O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Cu+2].c1ccc2[nH]c(CCCc3nc4ccccc4[nH]3)nc2c1.c1ccc2[nH]c(CCCc3nc4ccccc4[nH]3)nc2c1
InChIInChI=1S/2C17H16N4.2CH4O.Cu.2NO3/c2*1-2-7-13-12(6-1)18-16(19-13)10-5-11-17-20-14-8-3-4-9-15(14)21-17;2*1-2;;2*2-1(3)4/h2*1-4,6-9H,5,10-11H2,(H,18,19)(H,20,21);2*2H,1H3;;;/q;;;;+2;2*-1
InChIKeyWOHHNGZRIBGPFC-UHFFFAOYSA-N
XLogP5.97
TPSA287.58 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500804.32
LogP ≤ 55.97
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

N,N,N',N'-tetrakis(1H-benzimidazol-2-ylmethyl)ethane-1,2-diamine
CID 335358
1,3-Bis(bis((1H-benzo[d]imidazol-2-yl)methyl)amino)propan-2-ol
CID 353652
N~1~,N~1~,N~3~,N~3~-Tetrakis[(1H-benzimidazol-2-yl)methyl]propane-1,3-diamine
CID 71414442
N~1~,N~1~,N~4~,N~4~-Tetrakis[(1H-benzimidazol-2-yl)methyl]butane-1,4-diamine
CID 71416187
2-[1,2,2-tris(1H-benzimidazol-2-yl)ethenyl]-1H-benzimidazole
CID 423793
N~1~,N~1~,N~6~,N~6~-Tetrakis[(1H-benzimidazol-2-yl)methyl]hexane-1,6-diamine
CID 71414441
2,6-Bis(2-benzimidazolyl) pyridine, 1.5 hydrate
CID 85855034
CID 139052449
CID 139052449
bis(1-(1H-benzimidazol-2-yl)-N-(1H-benzimidazol-2-ylmethyl)methanamine);nickel(2+);dichloride
CID 139055750
2-Aminobenzimidazolium Nitrate
CID 139056734
[mu-2,2'-(1,4-butanediyl)bis(1H-benzimidazole)-kappa^2^N^3^:N^3'^]bis{[2,2'-(1,4-butanediyl)bis(1H-benzimidazole)-kappa^2^N^3^,N^3'^](nitrato-kappaO)cobalt(II)} dinitrate ethanol disolvate
CID 139059477
trans-bis(1H-benzimidazole-2-carboxylato-kappa^2^N^3^,O)bis(ethanol-kappaO)cadmium
CID 139061214

Frequently Asked Questions

What is the IUPAC name of copper;bis(2-[3-(1H-benzimidazol-2-yl)propyl]-1H-benzimidazole);methanol;dinitrate?
The IUPAC name of copper;bis(2-[3-(1H-benzimidazol-2-yl)propyl]-1H-benzimidazole);methanol;dinitrate (CID 139072059) is copper;bis(2-[3-(1H-benzimidazol-2-yl)propyl]-1H-benzimidazole);methanol;dinitrate.
What is the SMILES notation for copper;bis(2-[3-(1H-benzimidazol-2-yl)propyl]-1H-benzimidazole);methanol;dinitrate?
The canonical SMILES for copper;bis(2-[3-(1H-benzimidazol-2-yl)propyl]-1H-benzimidazole);methanol;dinitrate is CO.CO.O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Cu+2].c1ccc2[nH]c(CCCc3nc4ccccc4[nH]3)nc2c1.c1ccc2[nH]c(CCCc3nc4ccccc4[nH]3)nc2c1.
What is the InChIKey of copper;bis(2-[3-(1H-benzimidazol-2-yl)propyl]-1H-benzimidazole);methanol;dinitrate?
The InChIKey is WOHHNGZRIBGPFC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H16N4.2CH4O.Cu.2NO3/c2*1-2-7-13-12(6-1)18-16(19-13)10-5-11-17-20-14-8-3-4-9-15(14)21-17;2*1-2;;2*2-1(3)4/h2*1-4,6-9H,5,10-11H2,(H,18,19)(H,20,21);2*2H,1H3;;;/q;;;;+2;2*-1.
What are the key properties of copper;bis(2-[3-(1H-benzimidazol-2-yl)propyl]-1H-benzimidazole);methanol;dinitrate?
copper;bis(2-[3-(1H-benzimidazol-2-yl)propyl]-1H-benzimidazole);methanol;dinitrate has a molecular weight of 804.32 g/mol, XLogP of 5.97, 8 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for copper;bis(2-[3-(1H-benzimidazol-2-yl)propyl]-1H-benzimidazole);methanol;dinitrate is sourced from PubChem (CID 139072059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).