cyanoiminomethylideneazanide;bis(3,5-dipyridin-2-yl-1,2,4-triazol-4-amine);iron(2+)

C28H20FeN18 — CID 139133756

IUPACcyanoiminomethylideneazanide;bis(3,5-dipyridin-2-yl-1,2,4-triazol-4-amine);iron(2+)
SMILESN#CN=C=[N-].N#CN=C=[N-].Nn1c(-c2ccccn2)nnc1-c1ccccn1.Nn1c(-c2ccccn2)nnc1-c1ccccn1.[Fe+2]
InChIInChI=1S/2C12H10N6.2C2N3.Fe/c2*13-18-11(9-5-1-3-7-14-9)16-17-12(18)10-6-2-4-8-15-10;2*3-1-5-2-4;/h2*1-8H,13H2;;;/q;;2*-1;+2
InChIKeyUXCABOQYLCRFKS-UHFFFAOYSA-N
MW664.44 g/mol
LogP2.65
Rot. Bonds4

About cyanoiminomethylideneazanide;bis(3,5-dipyridin-2-yl-1,2,4-triazol-4-amine);iron(2+)

cyanoiminomethylideneazanide;bis(3,5-dipyridin-2-yl-1,2,4-triazol-4-amine);iron(2+) (PubChem CID 139133756) has the molecular formula C28H20FeN18 and a molecular weight of 664.44 g/mol. Its IUPAC name is cyanoiminomethylideneazanide;bis(3,5-dipyridin-2-yl-1,2,4-triazol-4-amine);iron(2+).

Molecular Properties

Compound Namecyanoiminomethylideneazanide;bis(3,5-dipyridin-2-yl-1,2,4-triazol-4-amine);iron(2+)
PubChem CID139133756
Molecular FormulaC28H20FeN18
Molecular Weight664.44 g/mol
Exact Mass664.15
IUPAC Namecyanoiminomethylideneazanide;bis(3,5-dipyridin-2-yl-1,2,4-triazol-4-amine);iron(2+)
SMILESN#CN=C=[N-].N#CN=C=[N-].Nn1c(-c2ccccn2)nnc1-c1ccccn1.Nn1c(-c2ccccn2)nnc1-c1ccccn1.[Fe+2]
InChIInChI=1S/2C12H10N6.2C2N3.Fe/c2*13-18-11(9-5-1-3-7-14-9)16-17-12(18)10-6-2-4-8-15-10;2*3-1-5-2-4;/h2*1-8H,13H2;;;/q;;2*-1;+2
InChIKeyUXCABOQYLCRFKS-UHFFFAOYSA-N
XLogP2.65
TPSA281.92 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.44
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cyanoiminomethylideneazanide;bis(3,5-dipyridin-2-yl-1,2,4-triazol-4-amine);iron(2+)?
The IUPAC name of cyanoiminomethylideneazanide;bis(3,5-dipyridin-2-yl-1,2,4-triazol-4-amine);iron(2+) (CID 139133756) is cyanoiminomethylideneazanide;bis(3,5-dipyridin-2-yl-1,2,4-triazol-4-amine);iron(2+).
What is the SMILES notation for cyanoiminomethylideneazanide;bis(3,5-dipyridin-2-yl-1,2,4-triazol-4-amine);iron(2+)?
The canonical SMILES for cyanoiminomethylideneazanide;bis(3,5-dipyridin-2-yl-1,2,4-triazol-4-amine);iron(2+) is N#CN=C=[N-].N#CN=C=[N-].Nn1c(-c2ccccn2)nnc1-c1ccccn1.Nn1c(-c2ccccn2)nnc1-c1ccccn1.[Fe+2].
What is the InChIKey of cyanoiminomethylideneazanide;bis(3,5-dipyridin-2-yl-1,2,4-triazol-4-amine);iron(2+)?
The InChIKey is UXCABOQYLCRFKS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H10N6.2C2N3.Fe/c2*13-18-11(9-5-1-3-7-14-9)16-17-12(18)10-6-2-4-8-15-10;2*3-1-5-2-4;/h2*1-8H,13H2;;;/q;;2*-1;+2.
What are the key properties of cyanoiminomethylideneazanide;bis(3,5-dipyridin-2-yl-1,2,4-triazol-4-amine);iron(2+)?
cyanoiminomethylideneazanide;bis(3,5-dipyridin-2-yl-1,2,4-triazol-4-amine);iron(2+) has a molecular weight of 664.44 g/mol, XLogP of 2.65, 4 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for cyanoiminomethylideneazanide;bis(3,5-dipyridin-2-yl-1,2,4-triazol-4-amine);iron(2+) is sourced from PubChem (CID 139133756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).