bis([2,6-di(pyrazol-1-yl)-4-pyridinyl]methanol);iron(2+);diperchlorate

C24H22Cl2FeN10O10 — CID 139152567

IUPACbis([2,6-di(pyrazol-1-yl)-4-pyridinyl]methanol);iron(2+);diperchlorate
SMILESOCc1cc(-n2cccn2)nc(-n2cccn2)c1.OCc1cc(-n2cccn2)nc(-n2cccn2)c1.[Fe+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/2C12H11N5O.2ClHO4.Fe/c2*18-9-10-7-11(16-5-1-3-13-16)15-12(8-10)17-6-2-4-14-17;2*2-1(3,4)5;/h2*1-8,18H,9H2;2*(H,2,3,4,5);/q;;;;+2/p-2
InChIKeyDPGMVVGGVAKRIQ-UHFFFAOYSA-L
MW737.25 g/mol
LogP-7.62
Rot. Bonds6

About bis([2,6-di(pyrazol-1-yl)-4-pyridinyl]methanol);iron(2+);diperchlorate

bis([2,6-di(pyrazol-1-yl)-4-pyridinyl]methanol);iron(2+);diperchlorate (PubChem CID 139152567) has the molecular formula C24H22Cl2FeN10O10 and a molecular weight of 737.25 g/mol. Its IUPAC name is bis([2,6-di(pyrazol-1-yl)-4-pyridinyl]methanol);iron(2+);diperchlorate.

Molecular Properties

Compound Namebis([2,6-di(pyrazol-1-yl)-4-pyridinyl]methanol);iron(2+);diperchlorate
PubChem CID139152567
Molecular FormulaC24H22Cl2FeN10O10
Molecular Weight737.25 g/mol
Exact Mass736.02
IUPAC Namebis([2,6-di(pyrazol-1-yl)-4-pyridinyl]methanol);iron(2+);diperchlorate
SMILESOCc1cc(-n2cccn2)nc(-n2cccn2)c1.OCc1cc(-n2cccn2)nc(-n2cccn2)c1.[Fe+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/2C12H11N5O.2ClHO4.Fe/c2*18-9-10-7-11(16-5-1-3-13-16)15-12(8-10)17-6-2-4-14-17;2*2-1(3,4)5;/h2*1-8,18H,9H2;2*(H,2,3,4,5);/q;;;;+2/p-2
InChIKeyDPGMVVGGVAKRIQ-UHFFFAOYSA-L
XLogP-7.62
TPSA322.00 Ų
H-Bond Donors2
H-Bond Acceptors20
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.25
LogP ≤ 5-7.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis([2,6-di(pyrazol-1-yl)-4-pyridinyl]methanol);iron(2+);diperchlorate?
The IUPAC name of bis([2,6-di(pyrazol-1-yl)-4-pyridinyl]methanol);iron(2+);diperchlorate (CID 139152567) is bis([2,6-di(pyrazol-1-yl)-4-pyridinyl]methanol);iron(2+);diperchlorate.
What is the SMILES notation for bis([2,6-di(pyrazol-1-yl)-4-pyridinyl]methanol);iron(2+);diperchlorate?
The canonical SMILES for bis([2,6-di(pyrazol-1-yl)-4-pyridinyl]methanol);iron(2+);diperchlorate is OCc1cc(-n2cccn2)nc(-n2cccn2)c1.OCc1cc(-n2cccn2)nc(-n2cccn2)c1.[Fe+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of bis([2,6-di(pyrazol-1-yl)-4-pyridinyl]methanol);iron(2+);diperchlorate?
The InChIKey is DPGMVVGGVAKRIQ-UHFFFAOYSA-L. The full InChI is InChI=1S/2C12H11N5O.2ClHO4.Fe/c2*18-9-10-7-11(16-5-1-3-13-16)15-12(8-10)17-6-2-4-14-17;2*2-1(3,4)5;/h2*1-8,18H,9H2;2*(H,2,3,4,5);/q;;;;+2/p-2.
What are the key properties of bis([2,6-di(pyrazol-1-yl)-4-pyridinyl]methanol);iron(2+);diperchlorate?
bis([2,6-di(pyrazol-1-yl)-4-pyridinyl]methanol);iron(2+);diperchlorate has a molecular weight of 737.25 g/mol, XLogP of -7.62, 6 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for bis([2,6-di(pyrazol-1-yl)-4-pyridinyl]methanol);iron(2+);diperchlorate is sourced from PubChem (CID 139152567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).