bis(2-[bis(3,5-dimethylpyrazol-1-yl)methyl]pyridine);cobalt(2+);dinitrate

C32H38CoN12O6 — CID 139083913

IUPACbis(2-[bis(3,5-dimethylpyrazol-1-yl)methyl]pyridine);cobalt(2+);dinitrate
SMILESCc1cc(C)n(C(c2ccccn2)n2nc(C)cc2C)n1.Cc1cc(C)n(C(c2ccccn2)n2nc(C)cc2C)n1.O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Co+2]
InChIInChI=1S/2C16H19N5.Co.2NO3/c2*1-11-9-13(3)20(18-11)16(15-7-5-6-8-17-15)21-14(4)10-12(2)19-21;;2*2-1(3)4/h2*5-10,16H,1-4H3;;;/q;;+2;2*-1
InChIKeyJOLPYVZMIMBTHO-UHFFFAOYSA-N
MW745.67 g/mol
LogP5.13
Rot. Bonds6

About bis(2-[bis(3,5-dimethylpyrazol-1-yl)methyl]pyridine);cobalt(2+);dinitrate

bis(2-[bis(3,5-dimethylpyrazol-1-yl)methyl]pyridine);cobalt(2+);dinitrate (PubChem CID 139083913) has the molecular formula C32H38CoN12O6 and a molecular weight of 745.67 g/mol. Its IUPAC name is bis(2-[bis(3,5-dimethylpyrazol-1-yl)methyl]pyridine);cobalt(2+);dinitrate.

Molecular Properties

Compound Namebis(2-[bis(3,5-dimethylpyrazol-1-yl)methyl]pyridine);cobalt(2+);dinitrate
PubChem CID139083913
Molecular FormulaC32H38CoN12O6
Molecular Weight745.67 g/mol
Exact Mass745.24
IUPAC Namebis(2-[bis(3,5-dimethylpyrazol-1-yl)methyl]pyridine);cobalt(2+);dinitrate
SMILESCc1cc(C)n(C(c2ccccn2)n2nc(C)cc2C)n1.Cc1cc(C)n(C(c2ccccn2)n2nc(C)cc2C)n1.O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Co+2]
InChIInChI=1S/2C16H19N5.Co.2NO3/c2*1-11-9-13(3)20(18-11)16(15-7-5-6-8-17-15)21-14(4)10-12(2)19-21;;2*2-1(3)4/h2*5-10,16H,1-4H3;;;/q;;+2;2*-1
InChIKeyJOLPYVZMIMBTHO-UHFFFAOYSA-N
XLogP5.13
TPSA229.46 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500745.67
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

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

Dizinc;bis(2-[(3,5-dimethylpyrazol-1-yl)methyl]pyridine);tetranitrate
CID 139041347
Bis{2-[bis(3,5-dimethyl-1H-pyrazol-1-yl-kappaN^2^)methyl]pyridine-kappaN}copper(II) dinitrate
CID 139082457
2,6-Bis[di(pyrazol-1-yl)methyl]pyridine
CID 139132402
Disilver;bis(2,6-bis[di(pyrazol-1-yl)methyl]pyridine);ditetrafluoroborate
CID 139132403
Acetonitrile;bis(2,6-bis[(3,5-dimethylpyrazol-1-yl)methyl]pyridine);iron(2+);diperchlorate
CID 139134038
Tetracopper;bis(2-pyrazol-1-id-3-ylpyridine);tetrakis(2-pyrazol-2-id-3-ylpyridine);dinitrate
CID 139141920
Disilver;bis(4-[di(pyrazol-1-yl)methyl]pyridine);dinitrate
CID 139147450
Disilver;bis(4-[bis(3,5-dimethylpyrazol-1-yl)methyl]pyridine);dinitrate
CID 139147452
Disilver;bis(4-[bis(3,5-dimethylpyrazol-1-yl)methyl]pyridine);diperchlorate
CID 139147455
1-[Di(pyrazol-1-yl)methyl]pyrazole;2-pyridin-2-ylpyridine;ruthenium(2+);hexafluorophosphate;isothiocyanate
CID 139158171
Bis(2,6-bis[(3,5-dimethylpyrazol-1-yl)methyl]pyridine);nickel(2+);dibromide;hydrate
CID 139202339
Tris(acetonitrile);2-[[3-[di(pyrazol-1-yl)methyl]pyrazol-1-yl]methyl]pyridine;iron(2+);ditetrafluoroborate
CID 168342525

Frequently Asked Questions

What is the IUPAC name of bis(2-[bis(3,5-dimethylpyrazol-1-yl)methyl]pyridine);cobalt(2+);dinitrate?
The IUPAC name of bis(2-[bis(3,5-dimethylpyrazol-1-yl)methyl]pyridine);cobalt(2+);dinitrate (CID 139083913) is bis(2-[bis(3,5-dimethylpyrazol-1-yl)methyl]pyridine);cobalt(2+);dinitrate.
What is the SMILES notation for bis(2-[bis(3,5-dimethylpyrazol-1-yl)methyl]pyridine);cobalt(2+);dinitrate?
The canonical SMILES for bis(2-[bis(3,5-dimethylpyrazol-1-yl)methyl]pyridine);cobalt(2+);dinitrate is Cc1cc(C)n(C(c2ccccn2)n2nc(C)cc2C)n1.Cc1cc(C)n(C(c2ccccn2)n2nc(C)cc2C)n1.O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Co+2].
What is the InChIKey of bis(2-[bis(3,5-dimethylpyrazol-1-yl)methyl]pyridine);cobalt(2+);dinitrate?
The InChIKey is JOLPYVZMIMBTHO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H19N5.Co.2NO3/c2*1-11-9-13(3)20(18-11)16(15-7-5-6-8-17-15)21-14(4)10-12(2)19-21;;2*2-1(3)4/h2*5-10,16H,1-4H3;;;/q;;+2;2*-1.
What are the key properties of bis(2-[bis(3,5-dimethylpyrazol-1-yl)methyl]pyridine);cobalt(2+);dinitrate?
bis(2-[bis(3,5-dimethylpyrazol-1-yl)methyl]pyridine);cobalt(2+);dinitrate has a molecular weight of 745.67 g/mol, XLogP of 5.13, 6 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-[bis(3,5-dimethylpyrazol-1-yl)methyl]pyridine);cobalt(2+);dinitrate is sourced from PubChem (CID 139083913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).