iron(2+);bis(1,10-phenanthroline);dicyanide

C26H16FeN6 — CID 117059127

IUPACiron(2+);bis(1,10-phenanthroline);dicyanide
SMILES[C-]#N.[C-]#N.[Fe+2].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/2C12H8N2.2CN.Fe/c2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;2*1-2;/h2*1-8H;;;/q;;2*-1;+2
InChIKeyYAQXGBBDJYBXKL-UHFFFAOYSA-N
MW468.30 g/mol
LogP5.76
Rot. Bonds

About iron(2+);bis(1,10-phenanthroline);dicyanide

iron(2+);bis(1,10-phenanthroline);dicyanide (PubChem CID 117059127) has the molecular formula C26H16FeN6 and a molecular weight of 468.30 g/mol. Its IUPAC name is iron(2+);bis(1,10-phenanthroline);dicyanide.

Molecular Properties

Compound Nameiron(2+);bis(1,10-phenanthroline);dicyanide
PubChem CID117059127
Molecular FormulaC26H16FeN6
Molecular Weight468.30 g/mol
Exact Mass468.08
IUPAC Nameiron(2+);bis(1,10-phenanthroline);dicyanide
SMILES[C-]#N.[C-]#N.[Fe+2].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/2C12H8N2.2CN.Fe/c2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;2*1-2;/h2*1-8H;;;/q;;2*-1;+2
InChIKeyYAQXGBBDJYBXKL-UHFFFAOYSA-N
XLogP5.76
TPSA99.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.30
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

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1,10-phenanthroline;samarium
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CID 14251798
iridium(3+);1,10-phenanthroline
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CID 58385596
CID 58385596
europium;1,10-phenanthroline
CID 20606755
bis(1,10-phenanthroline);ruthenium
CID 15001085
dicopper;pentakis(1,10-phenanthroline);dicyanide;diisothiocyanate;hexahydrate
CID 139055219
bis(cadmium(2+));bis(chromium(6+));octakis(oxygen(2-));tetrakis(1,10-phenanthroline);dihydrate
CID 139076364
sodium;cobalt(3+);molybdenum;(oxygen(2-));tris(1,10-phenanthroline);trihydrate
CID 139178820
dichlororuthenium;tris(1,10-phenanthroline);hexahydrate
CID 53393580
bis(cobalt(2+));hexakis(1,10-phenanthroline);tetratriiodide
CID 139068271

Frequently Asked Questions

What is the IUPAC name of iron(2+);bis(1,10-phenanthroline);dicyanide?
The IUPAC name of iron(2+);bis(1,10-phenanthroline);dicyanide (CID 117059127) is iron(2+);bis(1,10-phenanthroline);dicyanide.
What is the SMILES notation for iron(2+);bis(1,10-phenanthroline);dicyanide?
The canonical SMILES for iron(2+);bis(1,10-phenanthroline);dicyanide is [C-]#N.[C-]#N.[Fe+2].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.
What is the InChIKey of iron(2+);bis(1,10-phenanthroline);dicyanide?
The InChIKey is YAQXGBBDJYBXKL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H8N2.2CN.Fe/c2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;2*1-2;/h2*1-8H;;;/q;;2*-1;+2.
What are the key properties of iron(2+);bis(1,10-phenanthroline);dicyanide?
iron(2+);bis(1,10-phenanthroline);dicyanide has a molecular weight of 468.30 g/mol, XLogP of 5.76, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for iron(2+);bis(1,10-phenanthroline);dicyanide is sourced from PubChem (CID 117059127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).