bis(2,6-bis[(3,5-dimethylpyrazol-1-yl)methyl]pyridine);nickel(2+);dibromide;hydrate

C34H44Br2N10NiO — CID 139202339

IUPACbis(2,6-bis[(3,5-dimethylpyrazol-1-yl)methyl]pyridine);nickel(2+);dibromide;hydrate
SMILESCc1cc(C)n(Cc2cccc(Cn3nc(C)cc3C)n2)n1.Cc1cc(C)n(Cc2cccc(Cn3nc(C)cc3C)n2)n1.O.[Br-].[Br-].[Ni+2]
InChIInChI=1S/2C17H21N5.2BrH.Ni.H2O/c2*1-12-8-14(3)21(19-12)10-16-6-5-7-17(18-16)11-22-15(4)9-13(2)20-22;;;;/h2*5-9H,10-11H2,1-4H3;2*1H;;1H2/q;;;;+2;/p-2
InChIKeyDPVQDMHVFFYQNQ-UHFFFAOYSA-L
MW827.30 g/mol
LogP-1.21
Rot. Bonds8

About bis(2,6-bis[(3,5-dimethylpyrazol-1-yl)methyl]pyridine);nickel(2+);dibromide;hydrate

bis(2,6-bis[(3,5-dimethylpyrazol-1-yl)methyl]pyridine);nickel(2+);dibromide;hydrate (PubChem CID 139202339) has the molecular formula C34H44Br2N10NiO and a molecular weight of 827.30 g/mol. Its IUPAC name is bis(2,6-bis[(3,5-dimethylpyrazol-1-yl)methyl]pyridine);nickel(2+);dibromide;hydrate.

Molecular Properties

Compound Namebis(2,6-bis[(3,5-dimethylpyrazol-1-yl)methyl]pyridine);nickel(2+);dibromide;hydrate
PubChem CID139202339
Molecular FormulaC34H44Br2N10NiO
Molecular Weight827.30 g/mol
Exact Mass824.14
IUPAC Namebis(2,6-bis[(3,5-dimethylpyrazol-1-yl)methyl]pyridine);nickel(2+);dibromide;hydrate
SMILESCc1cc(C)n(Cc2cccc(Cn3nc(C)cc3C)n2)n1.Cc1cc(C)n(Cc2cccc(Cn3nc(C)cc3C)n2)n1.O.[Br-].[Br-].[Ni+2]
InChIInChI=1S/2C17H21N5.2BrH.Ni.H2O/c2*1-12-8-14(3)21(19-12)10-16-6-5-7-17(18-16)11-22-15(4)9-13(2)20-22;;;;/h2*5-9H,10-11H2,1-4H3;2*1H;;1H2/q;;;;+2;/p-2
InChIKeyDPVQDMHVFFYQNQ-UHFFFAOYSA-L
XLogP-1.21
TPSA128.56 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500827.30
LogP ≤ 5-1.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

cyclo-Tris[mu-5-(2-pyridyl)pyrazol-1-ido-kappa^3^N^1^,N^5^:N^2^]trisilver(I)
CID 139072265
Bis{2-[bis(3,5-dimethyl-1H-pyrazol-1-yl-kappaN^2^)methyl]pyridine-kappaN}copper(II) dinitrate
CID 139082457
Bis{2-[bis(3,5-dimethyl-1H-pyrazol-1-yl-kappaN^2^)methyl]pyridine-kappaN}cobalt(II) dinitrate
CID 139083913
2-[(3,5-Dimethylpyrazol-1-yl)methyl]-6-[6-[(3,5-dimethylpyrazol-1-yl)methyl]-2-pyridinyl]pyridine;iron(2+);methanol;ditetrafluoroborate
CID 139129034
Disilver;bis(acetonitrile);bis(2,6-bis[bis(3,5-dimethylpyrazol-1-yl)methyl]pyridine);ditetrafluoroborate
CID 139132404
Bis(2,6-bis[(3,5-dimethylpyrazol-1-yl)methyl]pyridine);iron(2+);dihexafluorophosphate
CID 139134037
Acetonitrile;bis(2,6-bis[(3,5-dimethylpyrazol-1-yl)methyl]pyridine);iron(2+);diperchlorate
CID 139134038
Bis(2,6-bis(5-methylpyrazol-1-id-3-yl)pyridine);2,6-bis(5-methylpyrazol-2-id-3-yl)pyridine;octakis(copper(1+));2-(5-methylpyrazol-1-id-3-yl)-6-(5-methylpyrazol-2-id-3-yl)pyridine;propan-2-one
CID 139152141
Tris(platinum(2+));bis(2-pyrazol-1-id-3-ylpyridine);tetrakis(2-pyrazol-2-id-3-ylpyridine)
CID 139156272
Cyanoiminomethylideneazanide;2-[(3,5-dimethylpyrazol-1-yl)methyl]-6-[6-[(3,5-dimethylpyrazol-1-yl)methyl]-2-pyridinyl]pyridine;iron(2+)
CID 168336988
Dodecakis(copper(1+));octakis(2-pyrazol-1-id-3-ylpyridine);tetrakis(2-pyrazol-2-id-3-ylpyridine)
CID 168344069
Bis(osmium(2+));bis(pyrazol-1-ide);tetrakis(2-pyridin-2-ylpyridine);diperchlorate
CID 168344488

Frequently Asked Questions

What is the IUPAC name of bis(2,6-bis[(3,5-dimethylpyrazol-1-yl)methyl]pyridine);nickel(2+);dibromide;hydrate?
The IUPAC name of bis(2,6-bis[(3,5-dimethylpyrazol-1-yl)methyl]pyridine);nickel(2+);dibromide;hydrate (CID 139202339) is bis(2,6-bis[(3,5-dimethylpyrazol-1-yl)methyl]pyridine);nickel(2+);dibromide;hydrate.
What is the SMILES notation for bis(2,6-bis[(3,5-dimethylpyrazol-1-yl)methyl]pyridine);nickel(2+);dibromide;hydrate?
The canonical SMILES for bis(2,6-bis[(3,5-dimethylpyrazol-1-yl)methyl]pyridine);nickel(2+);dibromide;hydrate is Cc1cc(C)n(Cc2cccc(Cn3nc(C)cc3C)n2)n1.Cc1cc(C)n(Cc2cccc(Cn3nc(C)cc3C)n2)n1.O.[Br-].[Br-].[Ni+2].
What is the InChIKey of bis(2,6-bis[(3,5-dimethylpyrazol-1-yl)methyl]pyridine);nickel(2+);dibromide;hydrate?
The InChIKey is DPVQDMHVFFYQNQ-UHFFFAOYSA-L. The full InChI is InChI=1S/2C17H21N5.2BrH.Ni.H2O/c2*1-12-8-14(3)21(19-12)10-16-6-5-7-17(18-16)11-22-15(4)9-13(2)20-22;;;;/h2*5-9H,10-11H2,1-4H3;2*1H;;1H2/q;;;;+2;/p-2.
What are the key properties of bis(2,6-bis[(3,5-dimethylpyrazol-1-yl)methyl]pyridine);nickel(2+);dibromide;hydrate?
bis(2,6-bis[(3,5-dimethylpyrazol-1-yl)methyl]pyridine);nickel(2+);dibromide;hydrate has a molecular weight of 827.30 g/mol, XLogP of -1.21, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,6-bis[(3,5-dimethylpyrazol-1-yl)methyl]pyridine);nickel(2+);dibromide;hydrate is sourced from PubChem (CID 139202339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).