iron(2+);nitromethane;bis(1-(6-pyrazol-1-yl-2-pyridinyl)indazole);diperchlorate

C31H25Cl2FeN11O10 — CID 139142675

IUPACiron(2+);nitromethane;bis(1-(6-pyrazol-1-yl-2-pyridinyl)indazole);diperchlorate
SMILESC[N+](=O)[O-].[Fe+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].c1cc(-n2cccn2)nc(-n2ncc3ccccc32)c1.c1cc(-n2cccn2)nc(-n2ncc3ccccc32)c1
InChIInChI=1S/2C15H11N5.CH3NO2.2ClHO4.Fe/c2*1-2-6-13-12(5-1)11-17-20(13)15-8-3-7-14(18-15)19-10-4-9-16-19;1-2(3)4;2*2-1(3,4)5;/h2*1-11H;1H3;2*(H,2,3,4,5);/q;;;;;+2/p-2
InChIKeyZKRRVJBKWABPFE-UHFFFAOYSA-L
MW838.36 g/mol
LogP-4.41
Rot. Bonds4

About iron(2+);nitromethane;bis(1-(6-pyrazol-1-yl-2-pyridinyl)indazole);diperchlorate

iron(2+);nitromethane;bis(1-(6-pyrazol-1-yl-2-pyridinyl)indazole);diperchlorate (PubChem CID 139142675) has the molecular formula C31H25Cl2FeN11O10 and a molecular weight of 838.36 g/mol. Its IUPAC name is iron(2+);nitromethane;bis(1-(6-pyrazol-1-yl-2-pyridinyl)indazole);diperchlorate.

Molecular Properties

Compound Nameiron(2+);nitromethane;bis(1-(6-pyrazol-1-yl-2-pyridinyl)indazole);diperchlorate
PubChem CID139142675
Molecular FormulaC31H25Cl2FeN11O10
Molecular Weight838.36 g/mol
Exact Mass837.05
IUPAC Nameiron(2+);nitromethane;bis(1-(6-pyrazol-1-yl-2-pyridinyl)indazole);diperchlorate
SMILESC[N+](=O)[O-].[Fe+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].c1cc(-n2cccn2)nc(-n2ncc3ccccc32)c1.c1cc(-n2cccn2)nc(-n2ncc3ccccc32)c1
InChIInChI=1S/2C15H11N5.CH3NO2.2ClHO4.Fe/c2*1-2-6-13-12(5-1)11-17-20(13)15-8-3-7-14(18-15)19-10-4-9-16-19;1-2(3)4;2*2-1(3,4)5;/h2*1-11H;1H3;2*(H,2,3,4,5);/q;;;;;+2/p-2
InChIKeyZKRRVJBKWABPFE-UHFFFAOYSA-L
XLogP-4.41
TPSA324.68 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds4
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500838.36
LogP ≤ 5-4.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of iron(2+);nitromethane;bis(1-(6-pyrazol-1-yl-2-pyridinyl)indazole);diperchlorate?
The IUPAC name of iron(2+);nitromethane;bis(1-(6-pyrazol-1-yl-2-pyridinyl)indazole);diperchlorate (CID 139142675) is iron(2+);nitromethane;bis(1-(6-pyrazol-1-yl-2-pyridinyl)indazole);diperchlorate.
What is the SMILES notation for iron(2+);nitromethane;bis(1-(6-pyrazol-1-yl-2-pyridinyl)indazole);diperchlorate?
The canonical SMILES for iron(2+);nitromethane;bis(1-(6-pyrazol-1-yl-2-pyridinyl)indazole);diperchlorate is C[N+](=O)[O-].[Fe+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].c1cc(-n2cccn2)nc(-n2ncc3ccccc32)c1.c1cc(-n2cccn2)nc(-n2ncc3ccccc32)c1.
What is the InChIKey of iron(2+);nitromethane;bis(1-(6-pyrazol-1-yl-2-pyridinyl)indazole);diperchlorate?
The InChIKey is ZKRRVJBKWABPFE-UHFFFAOYSA-L. The full InChI is InChI=1S/2C15H11N5.CH3NO2.2ClHO4.Fe/c2*1-2-6-13-12(5-1)11-17-20(13)15-8-3-7-14(18-15)19-10-4-9-16-19;1-2(3)4;2*2-1(3,4)5;/h2*1-11H;1H3;2*(H,2,3,4,5);/q;;;;;+2/p-2.
What are the key properties of iron(2+);nitromethane;bis(1-(6-pyrazol-1-yl-2-pyridinyl)indazole);diperchlorate?
iron(2+);nitromethane;bis(1-(6-pyrazol-1-yl-2-pyridinyl)indazole);diperchlorate has a molecular weight of 838.36 g/mol, XLogP of -4.41, 4 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for iron(2+);nitromethane;bis(1-(6-pyrazol-1-yl-2-pyridinyl)indazole);diperchlorate is sourced from PubChem (CID 139142675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).