iron;oxygen(2-);bis(5,10,15,20-tetrakis(4-bromophenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide)

C88H48Br8Fe2N8O-2 — CID 139200299

About iron;oxygen(2-);bis(5,10,15,20-tetrakis(4-bromophenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide)

iron;oxygen(2-);bis(5,10,15,20-tetrakis(4-bromophenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide) (PubChem CID 139200299) has the molecular formula C88H48Br8Fe2N8O-2 and a molecular weight of 1984.33 g/mol. Its IUPAC name is iron;oxygen(2-);bis(5,10,15,20-tetrakis(4-bromophenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide).

Molecular Properties

• Compound Name: iron;oxygen(2-);bis(5,10,15,20-tetrakis(4-bromophenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide)
• PubChem CID: 139200299
• Molecular Formula: C88H48Br8Fe2N8O-2
• Molecular Weight: 1984.33 g/mol
• Exact Mass: 1975.61
• IUPAC Name: iron;oxygen(2-);bis(5,10,15,20-tetrakis(4-bromophenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide)
• SMILES: Brc1ccc([C+]2c3ccc([n-]3)[C+](c3ccc(Br)cc3)c3ccc([n-]3)[C+](c3ccc(Br)cc3)c3ccc([n-]3)[C+](c3ccc(Br)cc3)c3ccc2[n-]3)cc1.Brc1ccc([C+]2c3ccc([n-]3)[C+](c3ccc(Br)cc3)c3ccc([n-]3)[C+](c3ccc(Br)cc3)c3ccc([n-]3)[C+](c3ccc(Br)cc3)c3ccc2[n-]3)cc1.[Fe].[Fe].[O-2]
• InChI: InChI=1S/2C44H24Br4N4.2Fe.O/c2*45-29-9-1-25(2-10-29)41-33-17-19-35(49-33)42(26-3-11-30(46)12-4-26)37-21-23-39(51-37)44(28-7-15-32(48)16-8-28)40-24-22-38(52-40)43(36-20-18-34(41)50-36)27-5-13-31(47)14-6-27;;;/h2*1-24H;;;/q;;;;-2
• InChIKey: FQIMRTYSVDVAQT-UHFFFAOYSA-N
• XLogP: 21.79
• TPSA: 141.30 Ų
• Rotatable Bonds: 8
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1984.33
LogP ≤ 5	21.79
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;oxygen(2-);bis(5,10,15,20-tetrakis(4-bromophenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide)?

The IUPAC name of iron;oxygen(2-);bis(5,10,15,20-tetrakis(4-bromophenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide) (CID 139200299) is iron;oxygen(2-);bis(5,10,15,20-tetrakis(4-bromophenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide).

What is the SMILES notation for iron;oxygen(2-);bis(5,10,15,20-tetrakis(4-bromophenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide)?

The canonical SMILES for iron;oxygen(2-);bis(5,10,15,20-tetrakis(4-bromophenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide) is Brc1ccc([C+]2c3ccc([n-]3)[C+](c3ccc(Br)cc3)c3ccc([n-]3)[C+](c3ccc(Br)cc3)c3ccc([n-]3)[C+](c3ccc(Br)cc3)c3ccc2[n-]3)cc1.Brc1ccc([C+]2c3ccc([n-]3)[C+](c3ccc(Br)cc3)c3ccc([n-]3)[C+](c3ccc(Br)cc3)c3ccc([n-]3)[C+](c3ccc(Br)cc3)c3ccc2[n-]3)cc1.[Fe].[Fe].[O-2].

What is the InChIKey of iron;oxygen(2-);bis(5,10,15,20-tetrakis(4-bromophenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide)?

The InChIKey is FQIMRTYSVDVAQT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C44H24Br4N4.2Fe.O/c2*45-29-9-1-25(2-10-29)41-33-17-19-35(49-33)42(26-3-11-30(46)12-4-26)37-21-23-39(51-37)44(28-7-15-32(48)16-8-28)40-24-22-38(52-40)43(36-20-18-34(41)50-36)27-5-13-31(47)14-6-27;;;/h2*1-24H;;;/q;;;;-2.

What are the key properties of iron;oxygen(2-);bis(5,10,15,20-tetrakis(4-bromophenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide)?

iron;oxygen(2-);bis(5,10,15,20-tetrakis(4-bromophenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide) has a molecular weight of 1984.33 g/mol, XLogP of 21.79, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for iron;oxygen(2-);bis(5,10,15,20-tetrakis(4-bromophenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide) is sourced from PubChem (CID 139200299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).