bis(iron(2+));tetrakis(trifluoromethanesulfonate);tetrakis(tripyridin-2-ylphosphane)

C64H48F12Fe2N12O12P4S4 — CID 139167574

About bis(iron(2+));tetrakis(trifluoromethanesulfonate);tetrakis(tripyridin-2-ylphosphane)

bis(iron(2+));tetrakis(trifluoromethanesulfonate);tetrakis(tripyridin-2-ylphosphane) (PubChem CID 139167574) has the molecular formula C64H48F12Fe2N12O12P4S4 and a molecular weight of 1768.99 g/mol. Its IUPAC name is bis(iron(2+));tetrakis(trifluoromethanesulfonate);tetrakis(tripyridin-2-ylphosphane).

Molecular Properties

• Compound Name: bis(iron(2+));tetrakis(trifluoromethanesulfonate);tetrakis(tripyridin-2-ylphosphane)
• PubChem CID: 139167574
• Molecular Formula: C64H48F12Fe2N12O12P4S4
• Molecular Weight: 1768.99 g/mol
• Exact Mass: 1767.99
• IUPAC Name: bis(iron(2+));tetrakis(trifluoromethanesulfonate);tetrakis(tripyridin-2-ylphosphane)
• SMILES: O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Fe+2].[Fe+2].c1ccc(P(c2ccccn2)c2ccccn2)nc1.c1ccc(P(c2ccccn2)c2ccccn2)nc1.c1ccc(P(c2ccccn2)c2ccccn2)nc1.c1ccc(P(c2ccccn2)c2ccccn2)nc1
• InChI: InChI=1S/4C15H12N3P.4CHF3O3S.2Fe/c4*1-4-10-16-13(7-1)19(14-8-2-5-11-17-14)15-9-3-6-12-18-15;4*2-1(3,4)8(5,6)7;;/h4*1-12H;4*(H,5,6,7);;/q;;;;;;;;2*+2/p-4
• InChIKey: DCZNPQNSHBITIF-UHFFFAOYSA-J
• XLogP: 6.72
• TPSA: 383.48 Ų
• H-Bond Acceptors: 24
• Rotatable Bonds: 12
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1768.99
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(iron(2+));tetrakis(trifluoromethanesulfonate);tetrakis(tripyridin-2-ylphosphane)?

The IUPAC name of bis(iron(2+));tetrakis(trifluoromethanesulfonate);tetrakis(tripyridin-2-ylphosphane) (CID 139167574) is bis(iron(2+));tetrakis(trifluoromethanesulfonate);tetrakis(tripyridin-2-ylphosphane).

What is the SMILES notation for bis(iron(2+));tetrakis(trifluoromethanesulfonate);tetrakis(tripyridin-2-ylphosphane)?

The canonical SMILES for bis(iron(2+));tetrakis(trifluoromethanesulfonate);tetrakis(tripyridin-2-ylphosphane) is O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Fe+2].[Fe+2].c1ccc(P(c2ccccn2)c2ccccn2)nc1.c1ccc(P(c2ccccn2)c2ccccn2)nc1.c1ccc(P(c2ccccn2)c2ccccn2)nc1.c1ccc(P(c2ccccn2)c2ccccn2)nc1.

What is the InChIKey of bis(iron(2+));tetrakis(trifluoromethanesulfonate);tetrakis(tripyridin-2-ylphosphane)?

The InChIKey is DCZNPQNSHBITIF-UHFFFAOYSA-J. The full InChI is InChI=1S/4C15H12N3P.4CHF3O3S.2Fe/c4*1-4-10-16-13(7-1)19(14-8-2-5-11-17-14)15-9-3-6-12-18-15;4*2-1(3,4)8(5,6)7;;/h4*1-12H;4*(H,5,6,7);;/q;;;;;;;;2*+2/p-4.

What are the key properties of bis(iron(2+));tetrakis(trifluoromethanesulfonate);tetrakis(tripyridin-2-ylphosphane)?

bis(iron(2+));tetrakis(trifluoromethanesulfonate);tetrakis(tripyridin-2-ylphosphane) has a molecular weight of 1768.99 g/mol, XLogP of 6.72, 12 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for bis(iron(2+));tetrakis(trifluoromethanesulfonate);tetrakis(tripyridin-2-ylphosphane) is sourced from PubChem (CID 139167574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).