bis(benzonitrile);iron;5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide

C58H38FeN6 — CID 139196430

About bis(benzonitrile);iron;5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide

bis(benzonitrile);iron;5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide (PubChem CID 139196430) has the molecular formula C58H38FeN6 and a molecular weight of 874.83 g/mol. Its IUPAC name is bis(benzonitrile);iron;5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide.

Molecular Properties

• Compound Name: bis(benzonitrile);iron;5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide
• PubChem CID: 139196430
• Molecular Formula: C58H38FeN6
• Molecular Weight: 874.83 g/mol
• Exact Mass: 874.25
• IUPAC Name: bis(benzonitrile);iron;5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide
• SMILES: N#Cc1ccccc1.N#Cc1ccccc1.[Fe].c1ccc([C+]2c3ccc([n-]3)[C+](c3ccccc3)c3ccc([n-]3)[C+](c3ccccc3)c3ccc([n-]3)[C+](c3ccccc3)c3ccc2[n-]3)cc1
• InChI: InChI=1S/C44H28N4.2C7H5N.Fe/c1-5-13-29(14-6-1)41-33-21-23-35(45-33)42(30-15-7-2-8-16-30)37-25-27-39(47-37)44(32-19-11-4-12-20-32)40-28-26-38(48-40)43(31-17-9-3-10-18-31)36-24-22-34(41)46-36;2*8-6-7-4-2-1-3-5-7;/h1-28H;2*1-5H
• InChIKey: JCBQBLMUTOYNME-UHFFFAOYSA-N
• XLogP: 11.02
• TPSA: 103.98 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	874.83
LogP ≤ 5	11.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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 bis(benzonitrile);iron;5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide?

The IUPAC name of bis(benzonitrile);iron;5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide (CID 139196430) is bis(benzonitrile);iron;5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide.

What is the SMILES notation for bis(benzonitrile);iron;5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide?

The canonical SMILES for bis(benzonitrile);iron;5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide is N#Cc1ccccc1.N#Cc1ccccc1.[Fe].c1ccc([C+]2c3ccc([n-]3)[C+](c3ccccc3)c3ccc([n-]3)[C+](c3ccccc3)c3ccc([n-]3)[C+](c3ccccc3)c3ccc2[n-]3)cc1.

What is the InChIKey of bis(benzonitrile);iron;5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide?

The InChIKey is JCBQBLMUTOYNME-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H28N4.2C7H5N.Fe/c1-5-13-29(14-6-1)41-33-21-23-35(45-33)42(30-15-7-2-8-16-30)37-25-27-39(47-37)44(32-19-11-4-12-20-32)40-28-26-38(48-40)43(31-17-9-3-10-18-31)36-24-22-34(41)46-36;2*8-6-7-4-2-1-3-5-7;/h1-28H;2*1-5H;.

What are the key properties of bis(benzonitrile);iron;5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide?

bis(benzonitrile);iron;5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide has a molecular weight of 874.83 g/mol, XLogP of 11.02, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for bis(benzonitrile);iron;5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide is sourced from PubChem (CID 139196430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).