iron;1-methylimidazole;nitrosobenzene;5,10,15,20-tetrakis(4-methoxyphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide

C58H47FeN7O5 — CID 139167387

About iron;1-methylimidazole;nitrosobenzene;5,10,15,20-tetrakis(4-methoxyphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide

iron;1-methylimidazole;nitrosobenzene;5,10,15,20-tetrakis(4-methoxyphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide (PubChem CID 139167387) has the molecular formula C58H47FeN7O5 and a molecular weight of 977.90 g/mol. Its IUPAC name is iron;1-methylimidazole;nitrosobenzene;5,10,15,20-tetrakis(4-methoxyphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide.

Molecular Properties

• Compound Name: iron;1-methylimidazole;nitrosobenzene;5,10,15,20-tetrakis(4-methoxyphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide
• PubChem CID: 139167387
• Molecular Formula: C58H47FeN7O5
• Molecular Weight: 977.90 g/mol
• Exact Mass: 977.30
• IUPAC Name: iron;1-methylimidazole;nitrosobenzene;5,10,15,20-tetrakis(4-methoxyphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide
• 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.Cn1ccnc1.O=Nc1ccccc1.[Fe]
• InChI: InChI=1S/C48H36N4O4.C6H5NO.C4H6N2.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;8-7-6-4-2-1-3-5-6;1-6-3-2-5-4-6;/h5-28H,1-4H3;1-5H;2-4H,1H3
• InChIKey: DZYQTTDDWMUYHP-UHFFFAOYSA-N
• XLogP: 10.44
• TPSA: 140.57 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	977.90
LogP ≤ 5	10.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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;1-methylimidazole;nitrosobenzene;5,10,15,20-tetrakis(4-methoxyphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide?

The IUPAC name of iron;1-methylimidazole;nitrosobenzene;5,10,15,20-tetrakis(4-methoxyphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide (CID 139167387) is iron;1-methylimidazole;nitrosobenzene;5,10,15,20-tetrakis(4-methoxyphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide.

What is the SMILES notation for iron;1-methylimidazole;nitrosobenzene;5,10,15,20-tetrakis(4-methoxyphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide?

The canonical SMILES for iron;1-methylimidazole;nitrosobenzene;5,10,15,20-tetrakis(4-methoxyphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide 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.Cn1ccnc1.O=Nc1ccccc1.[Fe].

What is the InChIKey of iron;1-methylimidazole;nitrosobenzene;5,10,15,20-tetrakis(4-methoxyphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide?

The InChIKey is DZYQTTDDWMUYHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H36N4O4.C6H5NO.C4H6N2.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;8-7-6-4-2-1-3-5-6;1-6-3-2-5-4-6;/h5-28H,1-4H3;1-5H;2-4H,1H3;.

What are the key properties of iron;1-methylimidazole;nitrosobenzene;5,10,15,20-tetrakis(4-methoxyphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide?

iron;1-methylimidazole;nitrosobenzene;5,10,15,20-tetrakis(4-methoxyphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide has a molecular weight of 977.90 g/mol, XLogP of 10.44, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for iron;1-methylimidazole;nitrosobenzene;5,10,15,20-tetrakis(4-methoxyphenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide is sourced from PubChem (CID 139167387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).