iron;bis(2-(6-pyrazin-2-yl-4-pyridin-4-yl-2-pyridinyl)pyrazine)

C36H24FeN12 — CID 139142959

IUPACiron;bis(2-(6-pyrazin-2-yl-4-pyridin-4-yl-2-pyridinyl)pyrazine)
SMILES[Fe].c1cc(-c2cc(-c3cnccn3)nc(-c3cnccn3)c2)ccn1.c1cc(-c2cc(-c3cnccn3)nc(-c3cnccn3)c2)ccn1
InChIInChI=1S/2C18H12N6.Fe/c2*1-3-19-4-2-13(1)14-9-15(17-11-20-5-7-22-17)24-16(10-14)18-12-21-6-8-23-18;/h2*1-12H;
InChIKeyQCQLWRXVZHEWJG-UHFFFAOYSA-N
MW680.52 g/mol
LogP6.11
Rot. Bonds6

About iron;bis(2-(6-pyrazin-2-yl-4-pyridin-4-yl-2-pyridinyl)pyrazine)

iron;bis(2-(6-pyrazin-2-yl-4-pyridin-4-yl-2-pyridinyl)pyrazine) (PubChem CID 139142959) has the molecular formula C36H24FeN12 and a molecular weight of 680.52 g/mol. Its IUPAC name is iron;bis(2-(6-pyrazin-2-yl-4-pyridin-4-yl-2-pyridinyl)pyrazine).

Molecular Properties

Compound Nameiron;bis(2-(6-pyrazin-2-yl-4-pyridin-4-yl-2-pyridinyl)pyrazine)
PubChem CID139142959
Molecular FormulaC36H24FeN12
Molecular Weight680.52 g/mol
Exact Mass680.16
IUPAC Nameiron;bis(2-(6-pyrazin-2-yl-4-pyridin-4-yl-2-pyridinyl)pyrazine)
SMILES[Fe].c1cc(-c2cc(-c3cnccn3)nc(-c3cnccn3)c2)ccn1.c1cc(-c2cc(-c3cnccn3)nc(-c3cnccn3)c2)ccn1
InChIInChI=1S/2C18H12N6.Fe/c2*1-3-19-4-2-13(1)14-9-15(17-11-20-5-7-22-17)24-16(10-14)18-12-21-6-8-23-18;/h2*1-12H;
InChIKeyQCQLWRXVZHEWJG-UHFFFAOYSA-N
XLogP6.11
TPSA154.68 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500680.52
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

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tris(2,2'-bipyridine)iron(II)
CID 6857601
Bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);iridium;2-pyridin-2-ylpyridine
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Ru(II)(bpy)2(Mebpy-cyclam-Ni(II))
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Ru(II)(bpy)2(Mebpy-cyclam-Cu(II))
CID 16683891
Ru(II)(bpy)2(Mebpy-cyclam-Fe(III)-Cl2)
CID 16683892
Ru(II)(bpy)2(Mebpy-cyclam-Co(III)-Cl2)
CID 16683893
Ru(II)(bpy)2(Mebpy-cyclam-2H+)
CID 16683895
5,10,15,20-Tetra(4-pyridinyl)porphyrin-nickel (1:1)
CID 6522361
4-Methyl-2-(4-methyl-2-pyridinyl)pyridine;bis(2-pyridin-2-ylpyridine);ruthenium
CID 5494444
[mu-1,2-Bis(4-pyridyl)ethane-kappa^2^N:N']bis[(4'-phenyl-2,2':6',2''-terpyridine-kappa^3^N,N',N'')silver(I)] bis(trifluoromethanesulfonate)
CID 139080008

Frequently Asked Questions

What is the IUPAC name of iron;bis(2-(6-pyrazin-2-yl-4-pyridin-4-yl-2-pyridinyl)pyrazine)?
The IUPAC name of iron;bis(2-(6-pyrazin-2-yl-4-pyridin-4-yl-2-pyridinyl)pyrazine) (CID 139142959) is iron;bis(2-(6-pyrazin-2-yl-4-pyridin-4-yl-2-pyridinyl)pyrazine).
What is the SMILES notation for iron;bis(2-(6-pyrazin-2-yl-4-pyridin-4-yl-2-pyridinyl)pyrazine)?
The canonical SMILES for iron;bis(2-(6-pyrazin-2-yl-4-pyridin-4-yl-2-pyridinyl)pyrazine) is [Fe].c1cc(-c2cc(-c3cnccn3)nc(-c3cnccn3)c2)ccn1.c1cc(-c2cc(-c3cnccn3)nc(-c3cnccn3)c2)ccn1.
What is the InChIKey of iron;bis(2-(6-pyrazin-2-yl-4-pyridin-4-yl-2-pyridinyl)pyrazine)?
The InChIKey is QCQLWRXVZHEWJG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H12N6.Fe/c2*1-3-19-4-2-13(1)14-9-15(17-11-20-5-7-22-17)24-16(10-14)18-12-21-6-8-23-18;/h2*1-12H;.
What are the key properties of iron;bis(2-(6-pyrazin-2-yl-4-pyridin-4-yl-2-pyridinyl)pyrazine)?
iron;bis(2-(6-pyrazin-2-yl-4-pyridin-4-yl-2-pyridinyl)pyrazine) has a molecular weight of 680.52 g/mol, XLogP of 6.11, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for iron;bis(2-(6-pyrazin-2-yl-4-pyridin-4-yl-2-pyridinyl)pyrazine) is sourced from PubChem (CID 139142959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).