iron;5,10,15,20-tetrakis(2,6-difluorophenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;toluene

C58H36F8FeN4 — CID 139133944

About iron;5,10,15,20-tetrakis(2,6-difluorophenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;toluene

iron;5,10,15,20-tetrakis(2,6-difluorophenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;toluene (PubChem CID 139133944) has the molecular formula C58H36F8FeN4 and a molecular weight of 996.78 g/mol. Its IUPAC name is iron;5,10,15,20-tetrakis(2,6-difluorophenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;toluene.

Molecular Properties

• Compound Name: iron;5,10,15,20-tetrakis(2,6-difluorophenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;toluene
• PubChem CID: 139133944
• Molecular Formula: C58H36F8FeN4
• Molecular Weight: 996.78 g/mol
• Exact Mass: 996.22
• IUPAC Name: iron;5,10,15,20-tetrakis(2,6-difluorophenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;toluene
• SMILES: Cc1ccccc1.Cc1ccccc1.Fc1cccc(F)c1[C+]1c2ccc([n-]2)[C+](c2c(F)cccc2F)c2ccc([n-]2)[C+](c2c(F)cccc2F)c2ccc([n-]2)[C+](c2c(F)cccc2F)c2ccc1[n-]2.[Fe]
• InChI: InChI=1S/C44H20F8N4.2C7H8.Fe/c45-21-5-1-6-22(46)37(21)41-29-13-15-31(53-29)42(38-23(47)7-2-8-24(38)48)33-17-19-35(55-33)44(40-27(51)11-4-12-28(40)52)36-20-18-34(56-36)43(32-16-14-30(41)54-32)39-25(49)9-3-10-26(39)50;2*1-7-5-3-2-4-6-7;/h1-20H;2*2-6H,1H3
• InChIKey: AOLRSQDKGDRGTR-UHFFFAOYSA-N
• XLogP: 13.01
• TPSA: 56.40 Ų
• Rotatable Bonds: 4
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	996.78
LogP ≤ 5	13.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of iron;5,10,15,20-tetrakis(2,6-difluorophenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;toluene?

The IUPAC name of iron;5,10,15,20-tetrakis(2,6-difluorophenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;toluene (CID 139133944) is iron;5,10,15,20-tetrakis(2,6-difluorophenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;toluene.

What is the SMILES notation for iron;5,10,15,20-tetrakis(2,6-difluorophenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;toluene?

The canonical SMILES for iron;5,10,15,20-tetrakis(2,6-difluorophenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;toluene is Cc1ccccc1.Cc1ccccc1.Fc1cccc(F)c1[C+]1c2ccc([n-]2)[C+](c2c(F)cccc2F)c2ccc([n-]2)[C+](c2c(F)cccc2F)c2ccc([n-]2)[C+](c2c(F)cccc2F)c2ccc1[n-]2.[Fe].

What is the InChIKey of iron;5,10,15,20-tetrakis(2,6-difluorophenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;toluene?

The InChIKey is AOLRSQDKGDRGTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H20F8N4.2C7H8.Fe/c45-21-5-1-6-22(46)37(21)41-29-13-15-31(53-29)42(38-23(47)7-2-8-24(38)48)33-17-19-35(55-33)44(40-27(51)11-4-12-28(40)52)36-20-18-34(56-36)43(32-16-14-30(41)54-32)39-25(49)9-3-10-26(39)50;2*1-7-5-3-2-4-6-7;/h1-20H;2*2-6H,1H3;.

What are the key properties of iron;5,10,15,20-tetrakis(2,6-difluorophenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;toluene?

iron;5,10,15,20-tetrakis(2,6-difluorophenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;toluene has a molecular weight of 996.78 g/mol, XLogP of 13.01, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for iron;5,10,15,20-tetrakis(2,6-difluorophenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;toluene is sourced from PubChem (CID 139133944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).