iron(2+);bis(4-N,4-N,6-N,6-N-tetrabenzyl-2-N,2-N-dipyridin-2-yl-1,3,5-triazine-2,4,6-triamine);diisothiocyanate

C84H72FeN18S2 — CID 139157661

About iron(2+);bis(4-N,4-N,6-N,6-N-tetrabenzyl-2-N,2-N-dipyridin-2-yl-1,3,5-triazine-2,4,6-triamine);diisothiocyanate

iron(2+);bis(4-N,4-N,6-N,6-N-tetrabenzyl-2-N,2-N-dipyridin-2-yl-1,3,5-triazine-2,4,6-triamine);diisothiocyanate (PubChem CID 139157661) has the molecular formula C84H72FeN18S2 and a molecular weight of 1453.60 g/mol. Its IUPAC name is iron(2+);bis(4-N,4-N,6-N,6-N-tetrabenzyl-2-N,2-N-dipyridin-2-yl-1,3,5-triazine-2,4,6-triamine);diisothiocyanate.

Molecular Properties

• Compound Name: iron(2+);bis(4-N,4-N,6-N,6-N-tetrabenzyl-2-N,2-N-dipyridin-2-yl-1,3,5-triazine-2,4,6-triamine);diisothiocyanate
• PubChem CID: 139157661
• Molecular Formula: C84H72FeN18S2
• Molecular Weight: 1453.60 g/mol
• Exact Mass: 1452.50
• IUPAC Name: iron(2+);bis(4-N,4-N,6-N,6-N-tetrabenzyl-2-N,2-N-dipyridin-2-yl-1,3,5-triazine-2,4,6-triamine);diisothiocyanate
• SMILES: [Fe+2].[N-]=C=S.[N-]=C=S.c1ccc(CN(Cc2ccccc2)c2nc(N(Cc3ccccc3)Cc3ccccc3)nc(N(c3ccccn3)c3ccccn3)n2)cc1.c1ccc(CN(Cc2ccccc2)c2nc(N(Cc3ccccc3)Cc3ccccc3)nc(N(c3ccccn3)c3ccccn3)n2)cc1
• InChI: InChI=1S/2C41H36N8.2CNS.Fe/c2*1-5-17-33(18-6-1)29-47(30-34-19-7-2-8-20-34)39-44-40(48(31-35-21-9-3-10-22-35)32-36-23-11-4-12-24-36)46-41(45-39)49(37-25-13-15-27-42-37)38-26-14-16-28-43-38;2*2-1-3;/h2*1-28H,29-32H2;;;/q;;2*-1;+2
• InChIKey: CHMBFXLTVICXAJ-UHFFFAOYSA-N
• XLogP: 18.40
• TPSA: 192.94 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 26
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1453.60
LogP ≤ 5	18.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

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+);bis(4-N,4-N,6-N,6-N-tetrabenzyl-2-N,2-N-dipyridin-2-yl-1,3,5-triazine-2,4,6-triamine);diisothiocyanate?

The IUPAC name of iron(2+);bis(4-N,4-N,6-N,6-N-tetrabenzyl-2-N,2-N-dipyridin-2-yl-1,3,5-triazine-2,4,6-triamine);diisothiocyanate (CID 139157661) is iron(2+);bis(4-N,4-N,6-N,6-N-tetrabenzyl-2-N,2-N-dipyridin-2-yl-1,3,5-triazine-2,4,6-triamine);diisothiocyanate.

What is the SMILES notation for iron(2+);bis(4-N,4-N,6-N,6-N-tetrabenzyl-2-N,2-N-dipyridin-2-yl-1,3,5-triazine-2,4,6-triamine);diisothiocyanate?

The canonical SMILES for iron(2+);bis(4-N,4-N,6-N,6-N-tetrabenzyl-2-N,2-N-dipyridin-2-yl-1,3,5-triazine-2,4,6-triamine);diisothiocyanate is [Fe+2].[N-]=C=S.[N-]=C=S.c1ccc(CN(Cc2ccccc2)c2nc(N(Cc3ccccc3)Cc3ccccc3)nc(N(c3ccccn3)c3ccccn3)n2)cc1.c1ccc(CN(Cc2ccccc2)c2nc(N(Cc3ccccc3)Cc3ccccc3)nc(N(c3ccccn3)c3ccccn3)n2)cc1.

What is the InChIKey of iron(2+);bis(4-N,4-N,6-N,6-N-tetrabenzyl-2-N,2-N-dipyridin-2-yl-1,3,5-triazine-2,4,6-triamine);diisothiocyanate?

The InChIKey is CHMBFXLTVICXAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C41H36N8.2CNS.Fe/c2*1-5-17-33(18-6-1)29-47(30-34-19-7-2-8-20-34)39-44-40(48(31-35-21-9-3-10-22-35)32-36-23-11-4-12-24-36)46-41(45-39)49(37-25-13-15-27-42-37)38-26-14-16-28-43-38;2*2-1-3;/h2*1-28H,29-32H2;;;/q;;2*-1;+2.

What are the key properties of iron(2+);bis(4-N,4-N,6-N,6-N-tetrabenzyl-2-N,2-N-dipyridin-2-yl-1,3,5-triazine-2,4,6-triamine);diisothiocyanate?

iron(2+);bis(4-N,4-N,6-N,6-N-tetrabenzyl-2-N,2-N-dipyridin-2-yl-1,3,5-triazine-2,4,6-triamine);diisothiocyanate has a molecular weight of 1453.60 g/mol, XLogP of 18.40, 26 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for iron(2+);bis(4-N,4-N,6-N,6-N-tetrabenzyl-2-N,2-N-dipyridin-2-yl-1,3,5-triazine-2,4,6-triamine);diisothiocyanate is sourced from PubChem (CID 139157661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).