iron;5,10,15,20-tetrakis(4-methoxyphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;trifluoromethanesulfonate

C49H36F3FeN4O7S- — CID 139080454

About iron;5,10,15,20-tetrakis(4-methoxyphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;trifluoromethanesulfonate

iron;5,10,15,20-tetrakis(4-methoxyphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;trifluoromethanesulfonate (PubChem CID 139080454) has the molecular formula C49H36F3FeN4O7S- and a molecular weight of 937.75 g/mol. Its IUPAC name is iron;5,10,15,20-tetrakis(4-methoxyphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;trifluoromethanesulfonate.

Molecular Properties

• Compound Name: iron;5,10,15,20-tetrakis(4-methoxyphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;trifluoromethanesulfonate
• PubChem CID: 139080454
• Molecular Formula: C49H36F3FeN4O7S-
• Molecular Weight: 937.75 g/mol
• Exact Mass: 937.16
• IUPAC Name: iron;5,10,15,20-tetrakis(4-methoxyphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;trifluoromethanesulfonate
• SMILES: COc1ccc([C+]2c3ccc([n-]3)[C+](c3ccc(OC)cc3)c3ccc([n-]3)[C+](c3ccc(OC)cc3)c3ccc([n-]3)[C+](c3ccc(OC)cc3)c3ccc2[n-]3)cc1.O=S(=O)([O-])C(F)(F)F.[Fe]
• InChI: InChI=1S/C48H36N4O4.CHF3O3S.Fe/c1-53-33-13-5-29(6-14-33)45-37-21-23-39(49-37)46(30-7-15-34(54-2)16-8-30)41-25-27-43(51-41)48(32-11-19-36(56-4)20-12-32)44-28-26-42(52-44)47(40-24-22-38(45)50-40)31-9-17-35(55-3)18-10-31;2-1(3,4)8(5,6)7;/h5-28H,1-4H3;(H,5,6,7);/p-1
• InChIKey: GMSUXEBWCNKVIL-UHFFFAOYSA-M
• XLogP: 7.99
• TPSA: 150.52 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	937.75
LogP ≤ 5	7.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', '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 iron;5,10,15,20-tetrakis(4-methoxyphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;trifluoromethanesulfonate?

The IUPAC name of iron;5,10,15,20-tetrakis(4-methoxyphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;trifluoromethanesulfonate (CID 139080454) is iron;5,10,15,20-tetrakis(4-methoxyphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;trifluoromethanesulfonate.

What is the SMILES notation for iron;5,10,15,20-tetrakis(4-methoxyphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;trifluoromethanesulfonate?

The canonical SMILES for iron;5,10,15,20-tetrakis(4-methoxyphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;trifluoromethanesulfonate is COc1ccc([C+]2c3ccc([n-]3)[C+](c3ccc(OC)cc3)c3ccc([n-]3)[C+](c3ccc(OC)cc3)c3ccc([n-]3)[C+](c3ccc(OC)cc3)c3ccc2[n-]3)cc1.O=S(=O)([O-])C(F)(F)F.[Fe].

What is the InChIKey of iron;5,10,15,20-tetrakis(4-methoxyphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;trifluoromethanesulfonate?

The InChIKey is GMSUXEBWCNKVIL-UHFFFAOYSA-M. The full InChI is InChI=1S/C48H36N4O4.CHF3O3S.Fe/c1-53-33-13-5-29(6-14-33)45-37-21-23-39(49-37)46(30-7-15-34(54-2)16-8-30)41-25-27-43(51-41)48(32-11-19-36(56-4)20-12-32)44-28-26-42(52-44)47(40-24-22-38(45)50-40)31-9-17-35(55-3)18-10-31;2-1(3,4)8(5,6)7;/h5-28H,1-4H3;(H,5,6,7);/p-1.

What are the key properties of iron;5,10,15,20-tetrakis(4-methoxyphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;trifluoromethanesulfonate?

iron;5,10,15,20-tetrakis(4-methoxyphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;trifluoromethanesulfonate has a molecular weight of 937.75 g/mol, XLogP of 7.99, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for iron;5,10,15,20-tetrakis(4-methoxyphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;trifluoromethanesulfonate is sourced from PubChem (CID 139080454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).