cyclohexane;iron;2,3,5,6-tetrafluorophenolate;5,10,15,20-tetrakis(4-methoxyphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide

C60H49F4FeN4O5- — CID 139086077

About cyclohexane;iron;2,3,5,6-tetrafluorophenolate;5,10,15,20-tetrakis(4-methoxyphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide

cyclohexane;iron;2,3,5,6-tetrafluorophenolate;5,10,15,20-tetrakis(4-methoxyphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide (PubChem CID 139086077) has the molecular formula C60H49F4FeN4O5- and a molecular weight of 1037.91 g/mol. Its IUPAC name is cyclohexane;iron;2,3,5,6-tetrafluorophenolate;5,10,15,20-tetrakis(4-methoxyphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide.

Molecular Properties

• Compound Name: cyclohexane;iron;2,3,5,6-tetrafluorophenolate;5,10,15,20-tetrakis(4-methoxyphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide
• PubChem CID: 139086077
• Molecular Formula: C60H49F4FeN4O5-
• Molecular Weight: 1037.91 g/mol
• Exact Mass: 1037.30
• IUPAC Name: cyclohexane;iron;2,3,5,6-tetrafluorophenolate;5,10,15,20-tetrakis(4-methoxyphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide
• SMILES: C1CCCCC1.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.[Fe].[O-]c1c(F)c(F)cc(F)c1F
• InChI: InChI=1S/C48H36N4O4.C6H2F4O.C6H12.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;7-2-1-3(8)5(10)6(11)4(2)9;1-2-4-6-5-3-1;/h5-28H,1-4H3;1,11H;1-6H2;/p-1
• InChIKey: NBGQEZWWGXOVLX-UHFFFAOYSA-M
• XLogP: 11.59
• TPSA: 116.38 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1037.91
LogP ≤ 5	11.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of cyclohexane;iron;2,3,5,6-tetrafluorophenolate;5,10,15,20-tetrakis(4-methoxyphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide?

The IUPAC name of cyclohexane;iron;2,3,5,6-tetrafluorophenolate;5,10,15,20-tetrakis(4-methoxyphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide (CID 139086077) is cyclohexane;iron;2,3,5,6-tetrafluorophenolate;5,10,15,20-tetrakis(4-methoxyphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide.

What is the SMILES notation for cyclohexane;iron;2,3,5,6-tetrafluorophenolate;5,10,15,20-tetrakis(4-methoxyphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide?

The canonical SMILES for cyclohexane;iron;2,3,5,6-tetrafluorophenolate;5,10,15,20-tetrakis(4-methoxyphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide is C1CCCCC1.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.[Fe].[O-]c1c(F)c(F)cc(F)c1F.

What is the InChIKey of cyclohexane;iron;2,3,5,6-tetrafluorophenolate;5,10,15,20-tetrakis(4-methoxyphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide?

The InChIKey is NBGQEZWWGXOVLX-UHFFFAOYSA-M. The full InChI is InChI=1S/C48H36N4O4.C6H2F4O.C6H12.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;7-2-1-3(8)5(10)6(11)4(2)9;1-2-4-6-5-3-1;/h5-28H,1-4H3;1,11H;1-6H2;/p-1.

What are the key properties of cyclohexane;iron;2,3,5,6-tetrafluorophenolate;5,10,15,20-tetrakis(4-methoxyphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide?

cyclohexane;iron;2,3,5,6-tetrafluorophenolate;5,10,15,20-tetrakis(4-methoxyphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide has a molecular weight of 1037.91 g/mol, XLogP of 11.59, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for cyclohexane;iron;2,3,5,6-tetrafluorophenolate;5,10,15,20-tetrakis(4-methoxyphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide is sourced from PubChem (CID 139086077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).