iron(3+);propan-2-one;bis(4-pyridin-4-ylpyridine);triisothiocyanate

C26H22FeN7OS3 — CID 139063468

IUPACiron(3+);propan-2-one;bis(4-pyridin-4-ylpyridine);triisothiocyanate
SMILESCC(C)=O.[Fe+3].[N-]=C=S.[N-]=C=S.[N-]=C=S.c1cc(-c2ccncc2)ccn1.c1cc(-c2ccncc2)ccn1
InChIInChI=1S/2C10H8N2.C3H6O.3CNS.Fe/c2*1-5-11-6-2-9(1)10-3-7-12-8-4-10;1-3(2)4;3*2-1-3;/h2*1-8H;1-2H3;;;;/q;;;3*-1;+3
InChIKeyQKJKYAMABQHFTA-UHFFFAOYSA-N
MW600.56 g/mol
LogP6.86
Rot. Bonds2

About iron(3+);propan-2-one;bis(4-pyridin-4-ylpyridine);triisothiocyanate

iron(3+);propan-2-one;bis(4-pyridin-4-ylpyridine);triisothiocyanate (PubChem CID 139063468) has the molecular formula C26H22FeN7OS3 and a molecular weight of 600.56 g/mol. Its IUPAC name is iron(3+);propan-2-one;bis(4-pyridin-4-ylpyridine);triisothiocyanate.

Molecular Properties

Compound Nameiron(3+);propan-2-one;bis(4-pyridin-4-ylpyridine);triisothiocyanate
PubChem CID139063468
Molecular FormulaC26H22FeN7OS3
Molecular Weight600.56 g/mol
Exact Mass600.04
IUPAC Nameiron(3+);propan-2-one;bis(4-pyridin-4-ylpyridine);triisothiocyanate
SMILESCC(C)=O.[Fe+3].[N-]=C=S.[N-]=C=S.[N-]=C=S.c1cc(-c2ccncc2)ccn1.c1cc(-c2ccncc2)ccn1
InChIInChI=1S/2C10H8N2.C3H6O.3CNS.Fe/c2*1-5-11-6-2-9(1)10-3-7-12-8-4-10;1-3(2)4;3*2-1-3;/h2*1-8H;1-2H3;;;;/q;;;3*-1;+3
InChIKeyQKJKYAMABQHFTA-UHFFFAOYSA-N
XLogP6.86
TPSA135.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.56
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze iron(3+);propan-2-one;bis(4-pyridin-4-ylpyridine);triisothiocyanate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of iron(3+);propan-2-one;bis(4-pyridin-4-ylpyridine);triisothiocyanate?
The IUPAC name of iron(3+);propan-2-one;bis(4-pyridin-4-ylpyridine);triisothiocyanate (CID 139063468) is iron(3+);propan-2-one;bis(4-pyridin-4-ylpyridine);triisothiocyanate.
What is the SMILES notation for iron(3+);propan-2-one;bis(4-pyridin-4-ylpyridine);triisothiocyanate?
The canonical SMILES for iron(3+);propan-2-one;bis(4-pyridin-4-ylpyridine);triisothiocyanate is CC(C)=O.[Fe+3].[N-]=C=S.[N-]=C=S.[N-]=C=S.c1cc(-c2ccncc2)ccn1.c1cc(-c2ccncc2)ccn1.
What is the InChIKey of iron(3+);propan-2-one;bis(4-pyridin-4-ylpyridine);triisothiocyanate?
The InChIKey is QKJKYAMABQHFTA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H8N2.C3H6O.3CNS.Fe/c2*1-5-11-6-2-9(1)10-3-7-12-8-4-10;1-3(2)4;3*2-1-3;/h2*1-8H;1-2H3;;;;/q;;;3*-1;+3.
What are the key properties of iron(3+);propan-2-one;bis(4-pyridin-4-ylpyridine);triisothiocyanate?
iron(3+);propan-2-one;bis(4-pyridin-4-ylpyridine);triisothiocyanate has a molecular weight of 600.56 g/mol, XLogP of 6.86, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for iron(3+);propan-2-one;bis(4-pyridin-4-ylpyridine);triisothiocyanate is sourced from PubChem (CID 139063468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).