acetonitrile;bis(2,6-bis[(3,5-dimethylpyrazol-1-yl)methyl]pyridine);iron(2+);diperchlorate

C36H45Cl2FeN11O8 — CID 139134038

IUPACacetonitrile;bis(2,6-bis[(3,5-dimethylpyrazol-1-yl)methyl]pyridine);iron(2+);diperchlorate
SMILESCC#N.Cc1cc(C)n(Cc2cccc(Cn3nc(C)cc3C)n2)n1.Cc1cc(C)n(Cc2cccc(Cn3nc(C)cc3C)n2)n1.[Fe+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/2C17H21N5.C2H3N.2ClHO4.Fe/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;1-2-3;2*2-1(3,4)5;/h2*5-9H,10-11H2,1-4H3;1H3;2*(H,2,3,4,5);/q;;;;;+2/p-2
InChIKeyLKGRUSJJFJMHSB-UHFFFAOYSA-L
MW886.58 g/mol
LogP-3.37
Rot. Bonds8

About acetonitrile;bis(2,6-bis[(3,5-dimethylpyrazol-1-yl)methyl]pyridine);iron(2+);diperchlorate

acetonitrile;bis(2,6-bis[(3,5-dimethylpyrazol-1-yl)methyl]pyridine);iron(2+);diperchlorate (PubChem CID 139134038) has the molecular formula C36H45Cl2FeN11O8 and a molecular weight of 886.58 g/mol. Its IUPAC name is acetonitrile;bis(2,6-bis[(3,5-dimethylpyrazol-1-yl)methyl]pyridine);iron(2+);diperchlorate.

Molecular Properties

Compound Nameacetonitrile;bis(2,6-bis[(3,5-dimethylpyrazol-1-yl)methyl]pyridine);iron(2+);diperchlorate
PubChem CID139134038
Molecular FormulaC36H45Cl2FeN11O8
Molecular Weight886.58 g/mol
Exact Mass885.22
IUPAC Nameacetonitrile;bis(2,6-bis[(3,5-dimethylpyrazol-1-yl)methyl]pyridine);iron(2+);diperchlorate
SMILESCC#N.Cc1cc(C)n(Cc2cccc(Cn3nc(C)cc3C)n2)n1.Cc1cc(C)n(Cc2cccc(Cn3nc(C)cc3C)n2)n1.[Fe+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/2C17H21N5.C2H3N.2ClHO4.Fe/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;1-2-3;2*2-1(3,4)5;/h2*5-9H,10-11H2,1-4H3;1H3;2*(H,2,3,4,5);/q;;;;;+2/p-2
InChIKeyLKGRUSJJFJMHSB-UHFFFAOYSA-L
XLogP-3.37
TPSA305.33 Ų
H-Bond Donors
H-Bond Acceptors19
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500886.58
LogP ≤ 5-3.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze acetonitrile;bis(2,6-bis[(3,5-dimethylpyrazol-1-yl)methyl]pyridine);iron(2+);diperchlorate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Bis[mu-3{5}-(2-pyridyl)pyrazolido]bis[(acetonitrile)copper(II)] diperchlorate
CID 139058632
Bis{2-[3-(2-pyridyl)pyrazol-1-ylmethyl]pyridine}nickel(II) bis(perchlorate) chloroform disolvate
CID 139068546
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
tetracopper;tetrakis(acetonitrile);tetrakis(1-pyrazol-2-id-3-yl-N,N-bis(pyridin-2-ylmethyl)methanamine);tetraperchlorate
CID 139129816
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
Dicopper;bis(3,6-dipyridin-2-ylpyridazine);tetraperchlorate
CID 139146367
Bis(2,6-bis[(3,5-dimethylpyrazol-1-yl)methyl]pyridine);nickel(2+);dibromide;hydrate
CID 139202339
Cyanoiminomethylideneazanide;2-[(3,5-dimethylpyrazol-1-yl)methyl]-6-[6-[(3,5-dimethylpyrazol-1-yl)methyl]-2-pyridinyl]pyridine;iron(2+)
CID 168336988
tetrakis(acetonitrile);bis(iron(3+));bis(1-(6-methyl-2-pyridinyl)-N,N-bis[(6-methyl-2-pyridinyl)methyl]methanamine);dihydroxide;diperchlorate
CID 168337431

Frequently Asked Questions

What is the IUPAC name of acetonitrile;bis(2,6-bis[(3,5-dimethylpyrazol-1-yl)methyl]pyridine);iron(2+);diperchlorate?
The IUPAC name of acetonitrile;bis(2,6-bis[(3,5-dimethylpyrazol-1-yl)methyl]pyridine);iron(2+);diperchlorate (CID 139134038) is acetonitrile;bis(2,6-bis[(3,5-dimethylpyrazol-1-yl)methyl]pyridine);iron(2+);diperchlorate.
What is the SMILES notation for acetonitrile;bis(2,6-bis[(3,5-dimethylpyrazol-1-yl)methyl]pyridine);iron(2+);diperchlorate?
The canonical SMILES for acetonitrile;bis(2,6-bis[(3,5-dimethylpyrazol-1-yl)methyl]pyridine);iron(2+);diperchlorate is CC#N.Cc1cc(C)n(Cc2cccc(Cn3nc(C)cc3C)n2)n1.Cc1cc(C)n(Cc2cccc(Cn3nc(C)cc3C)n2)n1.[Fe+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of acetonitrile;bis(2,6-bis[(3,5-dimethylpyrazol-1-yl)methyl]pyridine);iron(2+);diperchlorate?
The InChIKey is LKGRUSJJFJMHSB-UHFFFAOYSA-L. The full InChI is InChI=1S/2C17H21N5.C2H3N.2ClHO4.Fe/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;1-2-3;2*2-1(3,4)5;/h2*5-9H,10-11H2,1-4H3;1H3;2*(H,2,3,4,5);/q;;;;;+2/p-2.
What are the key properties of acetonitrile;bis(2,6-bis[(3,5-dimethylpyrazol-1-yl)methyl]pyridine);iron(2+);diperchlorate?
acetonitrile;bis(2,6-bis[(3,5-dimethylpyrazol-1-yl)methyl]pyridine);iron(2+);diperchlorate has a molecular weight of 886.58 g/mol, XLogP of -3.37, 8 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;bis(2,6-bis[(3,5-dimethylpyrazol-1-yl)methyl]pyridine);iron(2+);diperchlorate is sourced from PubChem (CID 139134038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).