11-bromo-1-cyclopenta-2,4-dien-1-ylideneundecan-1-olate;cyclopenta-1,3-diene;iron(2+)

C21H29BrFeO — CID 160872431

About 11-bromo-1-cyclopenta-2,4-dien-1-ylideneundecan-1-olate;cyclopenta-1,3-diene;iron(2+)

11-bromo-1-cyclopenta-2,4-dien-1-ylideneundecan-1-olate;cyclopenta-1,3-diene;iron(2+) (PubChem CID 160872431) has the molecular formula C21H29BrFeO and a molecular weight of 433.21 g/mol. Its IUPAC name is 11-bromo-1-cyclopenta-2,4-dien-1-ylideneundecan-1-olate;cyclopenta-1,3-diene;iron(2+).

Molecular Properties

• Compound Name: 11-bromo-1-cyclopenta-2,4-dien-1-ylideneundecan-1-olate;cyclopenta-1,3-diene;iron(2+)
• PubChem CID: 160872431
• Molecular Formula: C21H29BrFeO
• Molecular Weight: 433.21 g/mol
• Exact Mass: 432.08
• IUPAC Name: 11-bromo-1-cyclopenta-2,4-dien-1-ylideneundecan-1-olate;cyclopenta-1,3-diene;iron(2+)
• SMILES: [Fe+2].[O-]C(CCCCCCCCCCBr)=C1C=CC=C1.c1cc[cH-]c1
• InChI: InChI=1S/C16H25BrO.C5H5.Fe/c17-14-10-6-4-2-1-3-5-7-13-16(18)15-11-8-9-12-15;1-2-4-5-3-1;/h8-9,11-12,18H,1-7,10,13-14H2;1-5H;/q;-1;+2/p-1
• InChIKey: YMEFHHUNTJKIQR-UHFFFAOYSA-M
• XLogP: 6.04
• TPSA: 23.06 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 10
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	433.21
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 11-bromo-1-cyclopenta-2,4-dien-1-ylideneundecan-1-olate;cyclopenta-1,3-diene;iron(2+)?

The IUPAC name of 11-bromo-1-cyclopenta-2,4-dien-1-ylideneundecan-1-olate;cyclopenta-1,3-diene;iron(2+) (CID 160872431) is 11-bromo-1-cyclopenta-2,4-dien-1-ylideneundecan-1-olate;cyclopenta-1,3-diene;iron(2+).

What is the SMILES notation for 11-bromo-1-cyclopenta-2,4-dien-1-ylideneundecan-1-olate;cyclopenta-1,3-diene;iron(2+)?

The canonical SMILES for 11-bromo-1-cyclopenta-2,4-dien-1-ylideneundecan-1-olate;cyclopenta-1,3-diene;iron(2+) is [Fe+2].[O-]C(CCCCCCCCCCBr)=C1C=CC=C1.c1cc[cH-]c1.

What is the InChIKey of 11-bromo-1-cyclopenta-2,4-dien-1-ylideneundecan-1-olate;cyclopenta-1,3-diene;iron(2+)?

The InChIKey is YMEFHHUNTJKIQR-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H25BrO.C5H5.Fe/c17-14-10-6-4-2-1-3-5-7-13-16(18)15-11-8-9-12-15;1-2-4-5-3-1;/h8-9,11-12,18H,1-7,10,13-14H2;1-5H;/q;-1;+2/p-1.

What are the key properties of 11-bromo-1-cyclopenta-2,4-dien-1-ylideneundecan-1-olate;cyclopenta-1,3-diene;iron(2+)?

11-bromo-1-cyclopenta-2,4-dien-1-ylideneundecan-1-olate;cyclopenta-1,3-diene;iron(2+) has a molecular weight of 433.21 g/mol, XLogP of 6.04, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 11-bromo-1-cyclopenta-2,4-dien-1-ylideneundecan-1-olate;cyclopenta-1,3-diene;iron(2+) is sourced from PubChem (CID 160872431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).