copper;2,6-bis[(4-phenyltriazol-1-yl)methyl]pyridine;dinitrate

C23H19CuN9O6 — CID 139137073

IUPACcopper;2,6-bis[(4-phenyltriazol-1-yl)methyl]pyridine;dinitrate
SMILESO=[N+]([O-])[O-].O=[N+]([O-])[O-].[Cu+2].c1ccc(-c2cn(Cc3cccc(Cn4cc(-c5ccccc5)nn4)n3)nn2)cc1
InChIInChI=1S/C23H19N7.Cu.2NO3/c1-3-8-18(9-4-1)22-16-29(27-25-22)14-20-12-7-13-21(24-20)15-30-17-23(26-28-30)19-10-5-2-6-11-19;;2*2-1(3)4/h1-13,16-17H,14-15H2;;;/q;+2;2*-1
InChIKeyMNAPEERHBRNWEE-UHFFFAOYSA-N
MW581.01 g/mol
LogP3.21
Rot. Bonds6

About copper;2,6-bis[(4-phenyltriazol-1-yl)methyl]pyridine;dinitrate

copper;2,6-bis[(4-phenyltriazol-1-yl)methyl]pyridine;dinitrate (PubChem CID 139137073) has the molecular formula C23H19CuN9O6 and a molecular weight of 581.01 g/mol. Its IUPAC name is copper;2,6-bis[(4-phenyltriazol-1-yl)methyl]pyridine;dinitrate.

Molecular Properties

Compound Namecopper;2,6-bis[(4-phenyltriazol-1-yl)methyl]pyridine;dinitrate
PubChem CID139137073
Molecular FormulaC23H19CuN9O6
Molecular Weight581.01 g/mol
Exact Mass580.08
IUPAC Namecopper;2,6-bis[(4-phenyltriazol-1-yl)methyl]pyridine;dinitrate
SMILESO=[N+]([O-])[O-].O=[N+]([O-])[O-].[Cu+2].c1ccc(-c2cn(Cc3cccc(Cn4cc(-c5ccccc5)nn4)n3)nn2)cc1
InChIInChI=1S/C23H19N7.Cu.2NO3/c1-3-8-18(9-4-1)22-16-29(27-25-22)14-20-12-7-13-21(24-20)15-30-17-23(26-28-30)19-10-5-2-6-11-19;;2*2-1(3)4/h1-13,16-17H,14-15H2;;;/q;+2;2*-1
InChIKeyMNAPEERHBRNWEE-UHFFFAOYSA-N
XLogP3.21
TPSA206.71 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.01
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

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

4-[4-(4-Phenyltriazol-1-yl)phenyl]-2,6-dipyridin-2-ylpyridine
CID 162662895
2,6-Bis(1-benzyl-1h-1,2,3-triazol-4-yl)pyridine
CID 85997439
N,N-bis[[1-(phenylmethyl)-1h-1,2,3-triazol-4-yl]methyl]-2-pyridinemethaneamine
CID 102053446
2,6-bis[4-(3-phenyl-2-pyridinyl)-1H-triazol-5-yl]pyridine
CID 137095198
Copper;acetonitrile;bis(2-[(4-phenyltriazol-1-yl)methyl]pyridine);diperchlorate
CID 139038474
Dicopper;bis(1,10-phenanthroline);tetracyanate
CID 139054928
bis(4,7-diphenyl-1,10-phenanthroline)dinitratocopper(II)
CID 139059927
Bis(2,2'-bipyridine)nitratocopper(II) nitrate
CID 139067352
bis[mu-1-(2-pyridylmethyl)-1H-benzotriazole]bis[nitratosilver(I)]
CID 139069642
Bis[mu-2-(3-pyridylmethyl)-2H-benzotriazole]bis[nitratosilver(I)]
CID 139075583
trans-Bis(nitrato-kappaO)bis(1,10-phenanthroline-kappa^2^N,N')manganese(II)
CID 139084318
(Nitrato-kappa^2^O,O')bis(1,10-phenanthroline-kappa^2^N,N')copper(II) tricyanomethanide
CID 139084857

Frequently Asked Questions

What is the IUPAC name of copper;2,6-bis[(4-phenyltriazol-1-yl)methyl]pyridine;dinitrate?
The IUPAC name of copper;2,6-bis[(4-phenyltriazol-1-yl)methyl]pyridine;dinitrate (CID 139137073) is copper;2,6-bis[(4-phenyltriazol-1-yl)methyl]pyridine;dinitrate.
What is the SMILES notation for copper;2,6-bis[(4-phenyltriazol-1-yl)methyl]pyridine;dinitrate?
The canonical SMILES for copper;2,6-bis[(4-phenyltriazol-1-yl)methyl]pyridine;dinitrate is O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Cu+2].c1ccc(-c2cn(Cc3cccc(Cn4cc(-c5ccccc5)nn4)n3)nn2)cc1.
What is the InChIKey of copper;2,6-bis[(4-phenyltriazol-1-yl)methyl]pyridine;dinitrate?
The InChIKey is MNAPEERHBRNWEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N7.Cu.2NO3/c1-3-8-18(9-4-1)22-16-29(27-25-22)14-20-12-7-13-21(24-20)15-30-17-23(26-28-30)19-10-5-2-6-11-19;;2*2-1(3)4/h1-13,16-17H,14-15H2;;;/q;+2;2*-1.
What are the key properties of copper;2,6-bis[(4-phenyltriazol-1-yl)methyl]pyridine;dinitrate?
copper;2,6-bis[(4-phenyltriazol-1-yl)methyl]pyridine;dinitrate has a molecular weight of 581.01 g/mol, XLogP of 3.21, 6 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for copper;2,6-bis[(4-phenyltriazol-1-yl)methyl]pyridine;dinitrate is sourced from PubChem (CID 139137073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).