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

C22H16FeN8S2 — CID 139180661

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

iron(2+);N-pyridin-2-yl-6-[6-(pyridin-2-ylamino)-2-pyridinyl]pyridin-2-amine;diisothiocyanate (PubChem CID 139180661) has the molecular formula C22H16FeN8S2 and a molecular weight of 512.41 g/mol. Its IUPAC name is iron(2+);N-pyridin-2-yl-6-[6-(pyridin-2-ylamino)-2-pyridinyl]pyridin-2-amine;diisothiocyanate.

Molecular Properties

• Compound Name: iron(2+);N-pyridin-2-yl-6-[6-(pyridin-2-ylamino)-2-pyridinyl]pyridin-2-amine;diisothiocyanate
• PubChem CID: 139180661
• Molecular Formula: C22H16FeN8S2
• Molecular Weight: 512.41 g/mol
• Exact Mass: 512.03
• IUPAC Name: iron(2+);N-pyridin-2-yl-6-[6-(pyridin-2-ylamino)-2-pyridinyl]pyridin-2-amine;diisothiocyanate
• SMILES: [Fe+2].[N-]=C=S.[N-]=C=S.c1ccc(Nc2cccc(-c3cccc(Nc4ccccn4)n3)n2)nc1
• InChI: InChI=1S/C20H16N6.2CNS.Fe/c1-3-13-21-17(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;2*2-1-3;/h1-14H,(H,21,23,25)(H,22,24,26);;;/q;2*-1;+2
• InChIKey: FBZBZVOBIDEUPT-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 120.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.41
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of iron(2+);N-pyridin-2-yl-6-[6-(pyridin-2-ylamino)-2-pyridinyl]pyridin-2-amine;diisothiocyanate (CID 139180661) is iron(2+);N-pyridin-2-yl-6-[6-(pyridin-2-ylamino)-2-pyridinyl]pyridin-2-amine;diisothiocyanate.

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

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

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

The InChIKey is FBZBZVOBIDEUPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N6.2CNS.Fe/c1-3-13-21-17(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;2*2-1-3;/h1-14H,(H,21,23,25)(H,22,24,26);;;/q;2*-1;+2.

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

iron(2+);N-pyridin-2-yl-6-[6-(pyridin-2-ylamino)-2-pyridinyl]pyridin-2-amine;diisothiocyanate has a molecular weight of 512.41 g/mol, XLogP of 5.74, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for iron(2+);N-pyridin-2-yl-6-[6-(pyridin-2-ylamino)-2-pyridinyl]pyridin-2-amine;diisothiocyanate is sourced from PubChem (CID 139180661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).