[1-[(4-bromophenyl)methyl]triazol-4-yl]-cyclopenta-1,3-dien-1-yl-phenylmethanol;cyclopenta-1,3-diene;iron(2+)

C26H22BrFeN3O — CID 139220278

About [1-[(4-bromophenyl)methyl]triazol-4-yl]-cyclopenta-1,3-dien-1-yl-phenylmethanol;cyclopenta-1,3-diene;iron(2+)

[1-[(4-bromophenyl)methyl]triazol-4-yl]-cyclopenta-1,3-dien-1-yl-phenylmethanol;cyclopenta-1,3-diene;iron(2+) (PubChem CID 139220278) has the molecular formula C26H22BrFeN3O and a molecular weight of 528.23 g/mol. Its IUPAC name is [1-[(4-bromophenyl)methyl]triazol-4-yl]-cyclopenta-1,3-dien-1-yl-phenylmethanol;cyclopenta-1,3-diene;iron(2+).

Molecular Properties

• Compound Name: [1-[(4-bromophenyl)methyl]triazol-4-yl]-cyclopenta-1,3-dien-1-yl-phenylmethanol;cyclopenta-1,3-diene;iron(2+)
• PubChem CID: 139220278
• Molecular Formula: C26H22BrFeN3O
• Molecular Weight: 528.23 g/mol
• Exact Mass: 527.03
• IUPAC Name: [1-[(4-bromophenyl)methyl]triazol-4-yl]-cyclopenta-1,3-dien-1-yl-phenylmethanol;cyclopenta-1,3-diene;iron(2+)
• SMILES: OC(c1ccccc1)(c1ccc[cH-]1)c1cn(Cc2ccc(Br)cc2)nn1.[Fe+2].c1cc[cH-]c1
• InChI: InChI=1S/C21H17BrN3O.C5H5.Fe/c22-19-12-10-16(11-13-19)14-25-15-20(23-24-25)21(26,18-8-4-5-9-18)17-6-2-1-3-7-17;1-2-4-5-3-1;/h1-13,15,26H,14H2;1-5H;/q2*-1;+2
• InChIKey: UXVQBEWKIXJEET-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 50.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.23
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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 [1-[(4-bromophenyl)methyl]triazol-4-yl]-cyclopenta-1,3-dien-1-yl-phenylmethanol;cyclopenta-1,3-diene;iron(2+)?

The IUPAC name of [1-[(4-bromophenyl)methyl]triazol-4-yl]-cyclopenta-1,3-dien-1-yl-phenylmethanol;cyclopenta-1,3-diene;iron(2+) (CID 139220278) is [1-[(4-bromophenyl)methyl]triazol-4-yl]-cyclopenta-1,3-dien-1-yl-phenylmethanol;cyclopenta-1,3-diene;iron(2+).

What is the SMILES notation for [1-[(4-bromophenyl)methyl]triazol-4-yl]-cyclopenta-1,3-dien-1-yl-phenylmethanol;cyclopenta-1,3-diene;iron(2+)?

The canonical SMILES for [1-[(4-bromophenyl)methyl]triazol-4-yl]-cyclopenta-1,3-dien-1-yl-phenylmethanol;cyclopenta-1,3-diene;iron(2+) is OC(c1ccccc1)(c1ccc[cH-]1)c1cn(Cc2ccc(Br)cc2)nn1.[Fe+2].c1cc[cH-]c1.

What is the InChIKey of [1-[(4-bromophenyl)methyl]triazol-4-yl]-cyclopenta-1,3-dien-1-yl-phenylmethanol;cyclopenta-1,3-diene;iron(2+)?

The InChIKey is UXVQBEWKIXJEET-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrN3O.C5H5.Fe/c22-19-12-10-16(11-13-19)14-25-15-20(23-24-25)21(26,18-8-4-5-9-18)17-6-2-1-3-7-17;1-2-4-5-3-1;/h1-13,15,26H,14H2;1-5H;/q2*-1;+2.

What are the key properties of [1-[(4-bromophenyl)methyl]triazol-4-yl]-cyclopenta-1,3-dien-1-yl-phenylmethanol;cyclopenta-1,3-diene;iron(2+)?

[1-[(4-bromophenyl)methyl]triazol-4-yl]-cyclopenta-1,3-dien-1-yl-phenylmethanol;cyclopenta-1,3-diene;iron(2+) has a molecular weight of 528.23 g/mol, XLogP of 5.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(4-bromophenyl)methyl]triazol-4-yl]-cyclopenta-1,3-dien-1-yl-phenylmethanol;cyclopenta-1,3-diene;iron(2+) is sourced from PubChem (CID 139220278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).