6-bromo-1-(2,3,4,5-tetratert-butylcyclopenta-1,3-dien-1-yl)hexan-2-one;cyclopenta-1,3-diene;iron(2+)

C32H51BrFeO — CID 131722944

About 6-bromo-1-(2,3,4,5-tetratert-butylcyclopenta-1,3-dien-1-yl)hexan-2-one;cyclopenta-1,3-diene;iron(2+)

6-bromo-1-(2,3,4,5-tetratert-butylcyclopenta-1,3-dien-1-yl)hexan-2-one;cyclopenta-1,3-diene;iron(2+) (PubChem CID 131722944) has the molecular formula C32H51BrFeO and a molecular weight of 587.51 g/mol. Its IUPAC name is 6-bromo-1-(2,3,4,5-tetratert-butylcyclopenta-1,3-dien-1-yl)hexan-2-one;cyclopenta-1,3-diene;iron(2+).

Molecular Properties

• Compound Name: 6-bromo-1-(2,3,4,5-tetratert-butylcyclopenta-1,3-dien-1-yl)hexan-2-one;cyclopenta-1,3-diene;iron(2+)
• PubChem CID: 131722944
• Molecular Formula: C32H51BrFeO
• Molecular Weight: 587.51 g/mol
• Exact Mass: 586.25
• IUPAC Name: 6-bromo-1-(2,3,4,5-tetratert-butylcyclopenta-1,3-dien-1-yl)hexan-2-one;cyclopenta-1,3-diene;iron(2+)
• SMILES: CC(C)(C)c1c(C(C)(C)C)c(C(C)(C)C)[c-](C(C)(C)C)c1CC(=O)CCCCBr.[Fe+2].c1cc[cH-]c1
• InChI: InChI=1S/C27H46BrO.C5H5.Fe/c1-24(2,3)20-19(17-18(29)15-13-14-16-28)21(25(4,5)6)23(27(10,11)12)22(20)26(7,8)9;1-2-4-5-3-1;/h13-17H2,1-12H3;1-5H;/q2*-1;+2
• InChIKey: IQGQAXDNVNOLFW-UHFFFAOYSA-N
• XLogP: 9.68
• TPSA: 17.07 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.51
LogP ≤ 5	9.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'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 6-bromo-1-(2,3,4,5-tetratert-butylcyclopenta-1,3-dien-1-yl)hexan-2-one;cyclopenta-1,3-diene;iron(2+)?

The IUPAC name of 6-bromo-1-(2,3,4,5-tetratert-butylcyclopenta-1,3-dien-1-yl)hexan-2-one;cyclopenta-1,3-diene;iron(2+) (CID 131722944) is 6-bromo-1-(2,3,4,5-tetratert-butylcyclopenta-1,3-dien-1-yl)hexan-2-one;cyclopenta-1,3-diene;iron(2+).

What is the SMILES notation for 6-bromo-1-(2,3,4,5-tetratert-butylcyclopenta-1,3-dien-1-yl)hexan-2-one;cyclopenta-1,3-diene;iron(2+)?

The canonical SMILES for 6-bromo-1-(2,3,4,5-tetratert-butylcyclopenta-1,3-dien-1-yl)hexan-2-one;cyclopenta-1,3-diene;iron(2+) is CC(C)(C)c1c(C(C)(C)C)c(C(C)(C)C)[c-](C(C)(C)C)c1CC(=O)CCCCBr.[Fe+2].c1cc[cH-]c1.

What is the InChIKey of 6-bromo-1-(2,3,4,5-tetratert-butylcyclopenta-1,3-dien-1-yl)hexan-2-one;cyclopenta-1,3-diene;iron(2+)?

The InChIKey is IQGQAXDNVNOLFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H46BrO.C5H5.Fe/c1-24(2,3)20-19(17-18(29)15-13-14-16-28)21(25(4,5)6)23(27(10,11)12)22(20)26(7,8)9;1-2-4-5-3-1;/h13-17H2,1-12H3;1-5H;/q2*-1;+2.

What are the key properties of 6-bromo-1-(2,3,4,5-tetratert-butylcyclopenta-1,3-dien-1-yl)hexan-2-one;cyclopenta-1,3-diene;iron(2+)?

6-bromo-1-(2,3,4,5-tetratert-butylcyclopenta-1,3-dien-1-yl)hexan-2-one;cyclopenta-1,3-diene;iron(2+) has a molecular weight of 587.51 g/mol, XLogP of 9.68, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-1-(2,3,4,5-tetratert-butylcyclopenta-1,3-dien-1-yl)hexan-2-one;cyclopenta-1,3-diene;iron(2+) is sourced from PubChem (CID 131722944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).