bis(2-[4-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl]-5-pyridin-2-yl-1,2,4-triazol-3-yl]pyridine);bis(2-[4-[4-(1,1,2,2,3,3-hexafluoropropyl)phenyl]-5-pyridin-2-yl-1,2,4-triazol-3-yl]pyridine);bis(iron(3+));tetraisothiocyanate

C98H48F46Fe2N24S4 — CID 139142845

About bis(2-[4-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl]-5-pyridin-2-yl-1,2,4-triazol-3-yl]pyridine);bis(2-[4-[4-(1,1,2,2,3,3-hexafluoropropyl)phenyl]-5-pyridin-2-yl-1,2,4-triazol-3-yl]pyridine);bis(iron(3+));tetraisothiocyanate

bis(2-[4-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl]-5-pyridin-2-yl-1,2,4-triazol-3-yl]pyridine);bis(2-[4-[4-(1,1,2,2,3,3-hexafluoropropyl)phenyl]-5-pyridin-2-yl-1,2,4-triazol-3-yl]pyridine);bis(iron(3+));tetraisothiocyanate (PubChem CID 139142845) has the molecular formula C98H48F46Fe2N24S4 and a molecular weight of 2675.50 g/mol. Its IUPAC name is bis(2-[4-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl]-5-pyridin-2-yl-1,2,4-triazol-3-yl]pyridine);bis(2-[4-[4-(1,1,2,2,3,3-hexafluoropropyl)phenyl]-5-pyridin-2-yl-1,2,4-triazol-3-yl]pyridine);bis(iron(3+));tetraisothiocyanate.

Molecular Properties

• Compound Name: bis(2-[4-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl]-5-pyridin-2-yl-1,2,4-triazol-3-yl]pyridine);bis(2-[4-[4-(1,1,2,2,3,3-hexafluoropropyl)phenyl]-5-pyridin-2-yl-1,2,4-triazol-3-yl]pyridine);bis(iron(3+));tetraisothiocyanate
• PubChem CID: 139142845
• Molecular Formula: C98H48F46Fe2N24S4
• Molecular Weight: 2675.50 g/mol
• Exact Mass: 2674.13
• IUPAC Name: bis(2-[4-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl]-5-pyridin-2-yl-1,2,4-triazol-3-yl]pyridine);bis(2-[4-[4-(1,1,2,2,3,3-hexafluoropropyl)phenyl]-5-pyridin-2-yl-1,2,4-triazol-3-yl]pyridine);bis(iron(3+));tetraisothiocyanate
• SMILES: FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c1ccc(-n2c(-c3ccccn3)nnc2-c2ccccn2)cc1.FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c1ccc(-n2c(-c3ccccn3)nnc2-c2ccccn2)cc1.F[C-](F)C(F)(F)C(F)(F)c1ccc(-n2c(-c3ccccn3)nnc2-c2ccccn2)cc1.F[C-](F)C(F)(F)C(F)(F)c1ccc(-n2c(-c3ccccn3)nnc2-c2ccccn2)cc1.[Fe+3].[Fe+3].[N-]=C=S.[N-]=C=S.[N-]=C=S.[N-]=C=S
• InChI: InChI=1S/2C26H12F17N5.2C21H12F6N5.4CNS.2Fe/c2*27-19(28,20(29,30)21(31,32)22(33,34)23(35,36)24(37,38)25(39,40)26(41,42)43)13-7-9-14(10-8-13)48-17(15-5-1-3-11-44-15)46-47-18(48)16-6-2-4-12-45-16;2*22-19(23)21(26,27)20(24,25)13-7-9-14(10-8-13)32-17(15-5-1-3-11-28-15)30-31-18(32)16-6-2-4-12-29-16;4*2-1-3;;/h2*1-12H;2*1-12H;;;;;;/q;;6*-1;2*+3
• InChIKey: JRTVZXVIKDYIQU-UHFFFAOYSA-N
• XLogP: 31.44
• TPSA: 315.16 Ų
• H-Bond Acceptors: 24
• Rotatable Bonds: 32
• Heavy Atoms: 174
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2675.50
LogP ≤ 5	31.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(2-[4-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl]-5-pyridin-2-yl-1,2,4-triazol-3-yl]pyridine);bis(2-[4-[4-(1,1,2,2,3,3-hexafluoropropyl)phenyl]-5-pyridin-2-yl-1,2,4-triazol-3-yl]pyridine);bis(iron(3+));tetraisothiocyanate?

The IUPAC name of bis(2-[4-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl]-5-pyridin-2-yl-1,2,4-triazol-3-yl]pyridine);bis(2-[4-[4-(1,1,2,2,3,3-hexafluoropropyl)phenyl]-5-pyridin-2-yl-1,2,4-triazol-3-yl]pyridine);bis(iron(3+));tetraisothiocyanate (CID 139142845) is bis(2-[4-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl]-5-pyridin-2-yl-1,2,4-triazol-3-yl]pyridine);bis(2-[4-[4-(1,1,2,2,3,3-hexafluoropropyl)phenyl]-5-pyridin-2-yl-1,2,4-triazol-3-yl]pyridine);bis(iron(3+));tetraisothiocyanate.

What is the SMILES notation for bis(2-[4-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl]-5-pyridin-2-yl-1,2,4-triazol-3-yl]pyridine);bis(2-[4-[4-(1,1,2,2,3,3-hexafluoropropyl)phenyl]-5-pyridin-2-yl-1,2,4-triazol-3-yl]pyridine);bis(iron(3+));tetraisothiocyanate?

The canonical SMILES for bis(2-[4-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl]-5-pyridin-2-yl-1,2,4-triazol-3-yl]pyridine);bis(2-[4-[4-(1,1,2,2,3,3-hexafluoropropyl)phenyl]-5-pyridin-2-yl-1,2,4-triazol-3-yl]pyridine);bis(iron(3+));tetraisothiocyanate is FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c1ccc(-n2c(-c3ccccn3)nnc2-c2ccccn2)cc1.FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c1ccc(-n2c(-c3ccccn3)nnc2-c2ccccn2)cc1.F[C-](F)C(F)(F)C(F)(F)c1ccc(-n2c(-c3ccccn3)nnc2-c2ccccn2)cc1.F[C-](F)C(F)(F)C(F)(F)c1ccc(-n2c(-c3ccccn3)nnc2-c2ccccn2)cc1.[Fe+3].[Fe+3].[N-]=C=S.[N-]=C=S.[N-]=C=S.[N-]=C=S.

What is the InChIKey of bis(2-[4-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl]-5-pyridin-2-yl-1,2,4-triazol-3-yl]pyridine);bis(2-[4-[4-(1,1,2,2,3,3-hexafluoropropyl)phenyl]-5-pyridin-2-yl-1,2,4-triazol-3-yl]pyridine);bis(iron(3+));tetraisothiocyanate?

The InChIKey is JRTVZXVIKDYIQU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C26H12F17N5.2C21H12F6N5.4CNS.2Fe/c2*27-19(28,20(29,30)21(31,32)22(33,34)23(35,36)24(37,38)25(39,40)26(41,42)43)13-7-9-14(10-8-13)48-17(15-5-1-3-11-44-15)46-47-18(48)16-6-2-4-12-45-16;2*22-19(23)21(26,27)20(24,25)13-7-9-14(10-8-13)32-17(15-5-1-3-11-28-15)30-31-18(32)16-6-2-4-12-29-16;4*2-1-3;;/h2*1-12H;2*1-12H;;;;;;/q;;6*-1;2*+3.

What are the key properties of bis(2-[4-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl]-5-pyridin-2-yl-1,2,4-triazol-3-yl]pyridine);bis(2-[4-[4-(1,1,2,2,3,3-hexafluoropropyl)phenyl]-5-pyridin-2-yl-1,2,4-triazol-3-yl]pyridine);bis(iron(3+));tetraisothiocyanate?

bis(2-[4-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl]-5-pyridin-2-yl-1,2,4-triazol-3-yl]pyridine);bis(2-[4-[4-(1,1,2,2,3,3-hexafluoropropyl)phenyl]-5-pyridin-2-yl-1,2,4-triazol-3-yl]pyridine);bis(iron(3+));tetraisothiocyanate has a molecular weight of 2675.50 g/mol, XLogP of 31.44, 32 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2-[4-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl]-5-pyridin-2-yl-1,2,4-triazol-3-yl]pyridine);bis(2-[4-[4-(1,1,2,2,3,3-hexafluoropropyl)phenyl]-5-pyridin-2-yl-1,2,4-triazol-3-yl]pyridine);bis(iron(3+));tetraisothiocyanate is sourced from PubChem (CID 139142845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).