iron(2+);tris(8-(4-methoxyphenyl)-3-[8-(4-methoxyphenyl)isoquinolin-3-yl]isoquinoline);dihexafluorophosphate

C96H72F12FeN6O6P2 — CID 139179527

About iron(2+);tris(8-(4-methoxyphenyl)-3-[8-(4-methoxyphenyl)isoquinolin-3-yl]isoquinoline);dihexafluorophosphate

iron(2+);tris(8-(4-methoxyphenyl)-3-[8-(4-methoxyphenyl)isoquinolin-3-yl]isoquinoline);dihexafluorophosphate (PubChem CID 139179527) has the molecular formula C96H72F12FeN6O6P2 and a molecular weight of 1751.44 g/mol. Its IUPAC name is iron(2+);tris(8-(4-methoxyphenyl)-3-[8-(4-methoxyphenyl)isoquinolin-3-yl]isoquinoline);dihexafluorophosphate.

Molecular Properties

• Compound Name: iron(2+);tris(8-(4-methoxyphenyl)-3-[8-(4-methoxyphenyl)isoquinolin-3-yl]isoquinoline);dihexafluorophosphate
• PubChem CID: 139179527
• Molecular Formula: C96H72F12FeN6O6P2
• Molecular Weight: 1751.44 g/mol
• Exact Mass: 1750.41
• IUPAC Name: iron(2+);tris(8-(4-methoxyphenyl)-3-[8-(4-methoxyphenyl)isoquinolin-3-yl]isoquinoline);dihexafluorophosphate
• SMILES: COc1ccc(-c2cccc3cc(-c4cc5cccc(-c6ccc(OC)cc6)c5cn4)ncc23)cc1.COc1ccc(-c2cccc3cc(-c4cc5cccc(-c6ccc(OC)cc6)c5cn4)ncc23)cc1.COc1ccc(-c2cccc3cc(-c4cc5cccc(-c6ccc(OC)cc6)c5cn4)ncc23)cc1.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.[Fe+2]
• InChI: InChI=1S/3C32H24N2O2.2F6P.Fe/c3*1-35-25-13-9-21(10-14-25)27-7-3-5-23-17-31(33-19-29(23)27)32-18-24-6-4-8-28(30(24)20-34-32)22-11-15-26(36-2)16-12-22;2*1-7(2,3,4,5)6;/h3*3-20H,1-2H3;;;/q;;;2*-1;+2
• InChIKey: YVCUAMOPIBMQLF-UHFFFAOYSA-N
• XLogP: 30.17
• TPSA: 132.72 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1751.44
LogP ≤ 5	30.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of iron(2+);tris(8-(4-methoxyphenyl)-3-[8-(4-methoxyphenyl)isoquinolin-3-yl]isoquinoline);dihexafluorophosphate?

The IUPAC name of iron(2+);tris(8-(4-methoxyphenyl)-3-[8-(4-methoxyphenyl)isoquinolin-3-yl]isoquinoline);dihexafluorophosphate (CID 139179527) is iron(2+);tris(8-(4-methoxyphenyl)-3-[8-(4-methoxyphenyl)isoquinolin-3-yl]isoquinoline);dihexafluorophosphate.

What is the SMILES notation for iron(2+);tris(8-(4-methoxyphenyl)-3-[8-(4-methoxyphenyl)isoquinolin-3-yl]isoquinoline);dihexafluorophosphate?

The canonical SMILES for iron(2+);tris(8-(4-methoxyphenyl)-3-[8-(4-methoxyphenyl)isoquinolin-3-yl]isoquinoline);dihexafluorophosphate is COc1ccc(-c2cccc3cc(-c4cc5cccc(-c6ccc(OC)cc6)c5cn4)ncc23)cc1.COc1ccc(-c2cccc3cc(-c4cc5cccc(-c6ccc(OC)cc6)c5cn4)ncc23)cc1.COc1ccc(-c2cccc3cc(-c4cc5cccc(-c6ccc(OC)cc6)c5cn4)ncc23)cc1.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.[Fe+2].

What is the InChIKey of iron(2+);tris(8-(4-methoxyphenyl)-3-[8-(4-methoxyphenyl)isoquinolin-3-yl]isoquinoline);dihexafluorophosphate?

The InChIKey is YVCUAMOPIBMQLF-UHFFFAOYSA-N. The full InChI is InChI=1S/3C32H24N2O2.2F6P.Fe/c3*1-35-25-13-9-21(10-14-25)27-7-3-5-23-17-31(33-19-29(23)27)32-18-24-6-4-8-28(30(24)20-34-32)22-11-15-26(36-2)16-12-22;2*1-7(2,3,4,5)6;/h3*3-20H,1-2H3;;;/q;;;2*-1;+2.

What are the key properties of iron(2+);tris(8-(4-methoxyphenyl)-3-[8-(4-methoxyphenyl)isoquinolin-3-yl]isoquinoline);dihexafluorophosphate?

iron(2+);tris(8-(4-methoxyphenyl)-3-[8-(4-methoxyphenyl)isoquinolin-3-yl]isoquinoline);dihexafluorophosphate has a molecular weight of 1751.44 g/mol, XLogP of 30.17, 15 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for iron(2+);tris(8-(4-methoxyphenyl)-3-[8-(4-methoxyphenyl)isoquinolin-3-yl]isoquinoline);dihexafluorophosphate is sourced from PubChem (CID 139179527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).