iron(2+);bis(4-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]-2,6-dipyridin-2-ylpyridine);bis(trifluoromethanesulfonate)

C62H42F6FeN6O8S2 — CID 139165193

About iron(2+);bis(4-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]-2,6-dipyridin-2-ylpyridine);bis(trifluoromethanesulfonate)

iron(2+);bis(4-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]-2,6-dipyridin-2-ylpyridine);bis(trifluoromethanesulfonate) (PubChem CID 139165193) has the molecular formula C62H42F6FeN6O8S2 and a molecular weight of 1233.02 g/mol. Its IUPAC name is iron(2+);bis(4-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]-2,6-dipyridin-2-ylpyridine);bis(trifluoromethanesulfonate).

Molecular Properties

• Compound Name: iron(2+);bis(4-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]-2,6-dipyridin-2-ylpyridine);bis(trifluoromethanesulfonate)
• PubChem CID: 139165193
• Molecular Formula: C62H42F6FeN6O8S2
• Molecular Weight: 1233.02 g/mol
• Exact Mass: 1232.18
• IUPAC Name: iron(2+);bis(4-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]-2,6-dipyridin-2-ylpyridine);bis(trifluoromethanesulfonate)
• SMILES: COc1ccc(C#Cc2ccc(-c3cc(-c4ccccn4)nc(-c4ccccn4)c3)cc2)cc1.COc1ccc(C#Cc2ccc(-c3cc(-c4ccccn4)nc(-c4ccccn4)c3)cc2)cc1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Fe+2]
• InChI: InChI=1S/2C30H21N3O.2CHF3O3S.Fe/c2*1-34-26-16-12-23(13-17-26)9-8-22-10-14-24(15-11-22)25-20-29(27-6-2-4-18-31-27)33-30(21-25)28-7-3-5-19-32-28;2*2-1(3,4)8(5,6)7;/h2*2-7,10-21H,1H3;2*(H,5,6,7);/q;;;;+2/p-2
• InChIKey: ZSGUKJXOAKFUET-UHFFFAOYSA-L
• XLogP: 12.66
• TPSA: 210.20 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1233.02
LogP ≤ 5	12.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of iron(2+);bis(4-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]-2,6-dipyridin-2-ylpyridine);bis(trifluoromethanesulfonate)?

The IUPAC name of iron(2+);bis(4-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]-2,6-dipyridin-2-ylpyridine);bis(trifluoromethanesulfonate) (CID 139165193) is iron(2+);bis(4-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]-2,6-dipyridin-2-ylpyridine);bis(trifluoromethanesulfonate).

What is the SMILES notation for iron(2+);bis(4-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]-2,6-dipyridin-2-ylpyridine);bis(trifluoromethanesulfonate)?

The canonical SMILES for iron(2+);bis(4-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]-2,6-dipyridin-2-ylpyridine);bis(trifluoromethanesulfonate) is COc1ccc(C#Cc2ccc(-c3cc(-c4ccccn4)nc(-c4ccccn4)c3)cc2)cc1.COc1ccc(C#Cc2ccc(-c3cc(-c4ccccn4)nc(-c4ccccn4)c3)cc2)cc1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Fe+2].

What is the InChIKey of iron(2+);bis(4-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]-2,6-dipyridin-2-ylpyridine);bis(trifluoromethanesulfonate)?

The InChIKey is ZSGUKJXOAKFUET-UHFFFAOYSA-L. The full InChI is InChI=1S/2C30H21N3O.2CHF3O3S.Fe/c2*1-34-26-16-12-23(13-17-26)9-8-22-10-14-24(15-11-22)25-20-29(27-6-2-4-18-31-27)33-30(21-25)28-7-3-5-19-32-28;2*2-1(3,4)8(5,6)7;/h2*2-7,10-21H,1H3;2*(H,5,6,7);/q;;;;+2/p-2.

What are the key properties of iron(2+);bis(4-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]-2,6-dipyridin-2-ylpyridine);bis(trifluoromethanesulfonate)?

iron(2+);bis(4-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]-2,6-dipyridin-2-ylpyridine);bis(trifluoromethanesulfonate) has a molecular weight of 1233.02 g/mol, XLogP of 12.66, 8 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for iron(2+);bis(4-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]-2,6-dipyridin-2-ylpyridine);bis(trifluoromethanesulfonate) is sourced from PubChem (CID 139165193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).