bis(indium(3+));tris(iron(4+));octadecacyanide

C18Fe3In2N18 — CID 173052241

IUPACbis(indium(3+));tris(iron(4+));octadecacyanide
SMILES[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[Fe+4].[Fe+4].[Fe+4].[In+3].[In+3]
InChIInChI=1S/18CN.3Fe.2In/c18*1-2;;;;;/q18*-1;3*+4;2*+3
InChIKeyVGWKXGWWLLSHBC-UHFFFAOYSA-N
MW865.49 g/mol
LogP0.97
Rot. Bonds

About bis(indium(3+));tris(iron(4+));octadecacyanide

bis(indium(3+));tris(iron(4+));octadecacyanide (PubChem CID 173052241) has the molecular formula C18Fe3In2N18 and a molecular weight of 865.49 g/mol. Its IUPAC name is bis(indium(3+));tris(iron(4+));octadecacyanide.

Molecular Properties

Compound Namebis(indium(3+));tris(iron(4+));octadecacyanide
PubChem CID173052241
Molecular FormulaC18Fe3In2N18
Molecular Weight865.49 g/mol
Exact Mass865.67
IUPAC Namebis(indium(3+));tris(iron(4+));octadecacyanide
SMILES[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[Fe+4].[Fe+4].[Fe+4].[In+3].[In+3]
InChIInChI=1S/18CN.3Fe.2In/c18*1-2;;;;;/q18*-1;3*+4;2*+3
InChIKeyVGWKXGWWLLSHBC-UHFFFAOYSA-N
XLogP0.97
TPSA428.22 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500865.49
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(indium(3+));tris(iron(4+));octadecacyanide?
The IUPAC name of bis(indium(3+));tris(iron(4+));octadecacyanide (CID 173052241) is bis(indium(3+));tris(iron(4+));octadecacyanide.
What is the SMILES notation for bis(indium(3+));tris(iron(4+));octadecacyanide?
The canonical SMILES for bis(indium(3+));tris(iron(4+));octadecacyanide is [C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[Fe+4].[Fe+4].[Fe+4].[In+3].[In+3].
What is the InChIKey of bis(indium(3+));tris(iron(4+));octadecacyanide?
The InChIKey is VGWKXGWWLLSHBC-UHFFFAOYSA-N. The full InChI is InChI=1S/18CN.3Fe.2In/c18*1-2;;;;;/q18*-1;3*+4;2*+3.
What are the key properties of bis(indium(3+));tris(iron(4+));octadecacyanide?
bis(indium(3+));tris(iron(4+));octadecacyanide has a molecular weight of 865.49 g/mol, XLogP of 0.97, 0 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for bis(indium(3+));tris(iron(4+));octadecacyanide is sourced from PubChem (CID 173052241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).