tris(iron(2+));tris(N-pyridin-2-yl-6-[6-(pyridin-2-ylamino)-2-pyridinyl]pyridin-2-amine);hexaisothiocyanate

C66H48Fe3N24S6 — CID 139180662

About tris(iron(2+));tris(N-pyridin-2-yl-6-[6-(pyridin-2-ylamino)-2-pyridinyl]pyridin-2-amine);hexaisothiocyanate

tris(iron(2+));tris(N-pyridin-2-yl-6-[6-(pyridin-2-ylamino)-2-pyridinyl]pyridin-2-amine);hexaisothiocyanate (PubChem CID 139180662) has the molecular formula C66H48Fe3N24S6 and a molecular weight of 1537.21 g/mol. Its IUPAC name is tris(iron(2+));tris(N-pyridin-2-yl-6-[6-(pyridin-2-ylamino)-2-pyridinyl]pyridin-2-amine);hexaisothiocyanate.

Molecular Properties

• Compound Name: tris(iron(2+));tris(N-pyridin-2-yl-6-[6-(pyridin-2-ylamino)-2-pyridinyl]pyridin-2-amine);hexaisothiocyanate
• PubChem CID: 139180662
• Molecular Formula: C66H48Fe3N24S6
• Molecular Weight: 1537.21 g/mol
• Exact Mass: 1536.09
• IUPAC Name: tris(iron(2+));tris(N-pyridin-2-yl-6-[6-(pyridin-2-ylamino)-2-pyridinyl]pyridin-2-amine);hexaisothiocyanate
• SMILES: [Fe+2].[Fe+2].[Fe+2].[N-]=C=S.[N-]=C=S.[N-]=C=S.[N-]=C=S.[N-]=C=S.[N-]=C=S.c1ccc(Nc2cccc(-c3cccc(Nc4ccccn4)n3)n2)nc1.c1ccc(Nc2cccc(-c3cccc(Nc4ccccn4)n3)n2)nc1.c1ccc(Nc2cccc(-c3cccc(Nc4ccccn4)n3)n2)nc1
• InChI: InChI=1S/3C20H16N6.6CNS.3Fe/c3*1-3-13-21-17(9-1)25-19-11-5-7-15(23-19)16-8-6-12-20(24-16)26-18-10-2-4-14-22-18;6*2-1-3;;;/h3*1-14H,(H,21,23,25)(H,22,24,26);;;;;;;;;/q;;;6*-1;3*+2
• InChIKey: MOIRTAMWSFQNFK-UHFFFAOYSA-N
• XLogP: 17.21
• TPSA: 360.66 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 24
• Rotatable Bonds: 15
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1537.21
LogP ≤ 5	17.21
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	24

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'}

Frequently Asked Questions

What is the IUPAC name of tris(iron(2+));tris(N-pyridin-2-yl-6-[6-(pyridin-2-ylamino)-2-pyridinyl]pyridin-2-amine);hexaisothiocyanate?

The IUPAC name of tris(iron(2+));tris(N-pyridin-2-yl-6-[6-(pyridin-2-ylamino)-2-pyridinyl]pyridin-2-amine);hexaisothiocyanate (CID 139180662) is tris(iron(2+));tris(N-pyridin-2-yl-6-[6-(pyridin-2-ylamino)-2-pyridinyl]pyridin-2-amine);hexaisothiocyanate.

What is the SMILES notation for tris(iron(2+));tris(N-pyridin-2-yl-6-[6-(pyridin-2-ylamino)-2-pyridinyl]pyridin-2-amine);hexaisothiocyanate?

The canonical SMILES for tris(iron(2+));tris(N-pyridin-2-yl-6-[6-(pyridin-2-ylamino)-2-pyridinyl]pyridin-2-amine);hexaisothiocyanate is [Fe+2].[Fe+2].[Fe+2].[N-]=C=S.[N-]=C=S.[N-]=C=S.[N-]=C=S.[N-]=C=S.[N-]=C=S.c1ccc(Nc2cccc(-c3cccc(Nc4ccccn4)n3)n2)nc1.c1ccc(Nc2cccc(-c3cccc(Nc4ccccn4)n3)n2)nc1.c1ccc(Nc2cccc(-c3cccc(Nc4ccccn4)n3)n2)nc1.

What is the InChIKey of tris(iron(2+));tris(N-pyridin-2-yl-6-[6-(pyridin-2-ylamino)-2-pyridinyl]pyridin-2-amine);hexaisothiocyanate?

The InChIKey is MOIRTAMWSFQNFK-UHFFFAOYSA-N. The full InChI is InChI=1S/3C20H16N6.6CNS.3Fe/c3*1-3-13-21-17(9-1)25-19-11-5-7-15(23-19)16-8-6-12-20(24-16)26-18-10-2-4-14-22-18;6*2-1-3;;;/h3*1-14H,(H,21,23,25)(H,22,24,26);;;;;;;;;/q;;;6*-1;3*+2.

What are the key properties of tris(iron(2+));tris(N-pyridin-2-yl-6-[6-(pyridin-2-ylamino)-2-pyridinyl]pyridin-2-amine);hexaisothiocyanate?

tris(iron(2+));tris(N-pyridin-2-yl-6-[6-(pyridin-2-ylamino)-2-pyridinyl]pyridin-2-amine);hexaisothiocyanate has a molecular weight of 1537.21 g/mol, XLogP of 17.21, 15 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for tris(iron(2+));tris(N-pyridin-2-yl-6-[6-(pyridin-2-ylamino)-2-pyridinyl]pyridin-2-amine);hexaisothiocyanate is sourced from PubChem (CID 139180662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).