cyclopenta-1,3-diene;(1S)-1-(2-diphenylphosphanylcyclopenta-2,4-dien-1-yl)-N,N-dimethylethanamine;iron(2+)

C26H28FeNP — CID 131726978

About cyclopenta-1,3-diene;(1S)-1-(2-diphenylphosphanylcyclopenta-2,4-dien-1-yl)-N,N-dimethylethanamine;iron(2+)

cyclopenta-1,3-diene;(1S)-1-(2-diphenylphosphanylcyclopenta-2,4-dien-1-yl)-N,N-dimethylethanamine;iron(2+) (PubChem CID 131726978) has the molecular formula C26H28FeNP and a molecular weight of 441.34 g/mol. Its IUPAC name is cyclopenta-1,3-diene;(1S)-1-(2-diphenylphosphanylcyclopenta-2,4-dien-1-yl)-N,N-dimethylethanamine;iron(2+).

Molecular Properties

• Compound Name: cyclopenta-1,3-diene;(1S)-1-(2-diphenylphosphanylcyclopenta-2,4-dien-1-yl)-N,N-dimethylethanamine;iron(2+)
• PubChem CID: 131726978
• Molecular Formula: C26H28FeNP
• Molecular Weight: 441.34 g/mol
• Exact Mass: 441.13
• IUPAC Name: cyclopenta-1,3-diene;(1S)-1-(2-diphenylphosphanylcyclopenta-2,4-dien-1-yl)-N,N-dimethylethanamine;iron(2+)
• SMILES: C[C@@H]([c-]1cccc1P(c1ccccc1)c1ccccc1)N(C)C.[Fe+2].c1cc[cH-]c1
• InChI: InChI=1S/C21H23NP.C5H5.Fe/c1-17(22(2)3)20-15-10-16-21(20)23(18-11-6-4-7-12-18)19-13-8-5-9-14-19;1-2-4-5-3-1;/h4-17H,1-3H3;1-5H;/q2*-1;+2/t17-;;/m0../s1
• InChIKey: PAZHOQPRMVOBDD-RMRYJAPISA-N
• XLogP: 5.19
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.34
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of cyclopenta-1,3-diene;(1S)-1-(2-diphenylphosphanylcyclopenta-2,4-dien-1-yl)-N,N-dimethylethanamine;iron(2+)?

The IUPAC name of cyclopenta-1,3-diene;(1S)-1-(2-diphenylphosphanylcyclopenta-2,4-dien-1-yl)-N,N-dimethylethanamine;iron(2+) (CID 131726978) is cyclopenta-1,3-diene;(1S)-1-(2-diphenylphosphanylcyclopenta-2,4-dien-1-yl)-N,N-dimethylethanamine;iron(2+).

What is the SMILES notation for cyclopenta-1,3-diene;(1S)-1-(2-diphenylphosphanylcyclopenta-2,4-dien-1-yl)-N,N-dimethylethanamine;iron(2+)?

The canonical SMILES for cyclopenta-1,3-diene;(1S)-1-(2-diphenylphosphanylcyclopenta-2,4-dien-1-yl)-N,N-dimethylethanamine;iron(2+) is C[C@@H]([c-]1cccc1P(c1ccccc1)c1ccccc1)N(C)C.[Fe+2].c1cc[cH-]c1.

What is the InChIKey of cyclopenta-1,3-diene;(1S)-1-(2-diphenylphosphanylcyclopenta-2,4-dien-1-yl)-N,N-dimethylethanamine;iron(2+)?

The InChIKey is PAZHOQPRMVOBDD-RMRYJAPISA-N. The full InChI is InChI=1S/C21H23NP.C5H5.Fe/c1-17(22(2)3)20-15-10-16-21(20)23(18-11-6-4-7-12-18)19-13-8-5-9-14-19;1-2-4-5-3-1;/h4-17H,1-3H3;1-5H;/q2*-1;+2/t17-;;/m0../s1.

What are the key properties of cyclopenta-1,3-diene;(1S)-1-(2-diphenylphosphanylcyclopenta-2,4-dien-1-yl)-N,N-dimethylethanamine;iron(2+)?

cyclopenta-1,3-diene;(1S)-1-(2-diphenylphosphanylcyclopenta-2,4-dien-1-yl)-N,N-dimethylethanamine;iron(2+) has a molecular weight of 441.34 g/mol, XLogP of 5.19, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopenta-1,3-diene;(1S)-1-(2-diphenylphosphanylcyclopenta-2,4-dien-1-yl)-N,N-dimethylethanamine;iron(2+) is sourced from PubChem (CID 131726978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).