tert-butyl-[2-[(1S)-1-diphenylphosphanylethyl]cyclopenta-2,4-dien-1-ylidene]-oxidophosphanium;cyclopenta-1,3-diene;iron(2+)

C28H31FeOP2+ — CID 171369597

About tert-butyl-[2-[(1S)-1-diphenylphosphanylethyl]cyclopenta-2,4-dien-1-ylidene]-oxidophosphanium;cyclopenta-1,3-diene;iron(2+)

tert-butyl-[2-[(1S)-1-diphenylphosphanylethyl]cyclopenta-2,4-dien-1-ylidene]-oxidophosphanium;cyclopenta-1,3-diene;iron(2+) (PubChem CID 171369597) has the molecular formula C28H31FeOP2+ and a molecular weight of 501.35 g/mol. Its IUPAC name is tert-butyl-[2-[(1S)-1-diphenylphosphanylethyl]cyclopenta-2,4-dien-1-ylidene]-oxidophosphanium;cyclopenta-1,3-diene;iron(2+).

Molecular Properties

• Compound Name: tert-butyl-[2-[(1S)-1-diphenylphosphanylethyl]cyclopenta-2,4-dien-1-ylidene]-oxidophosphanium;cyclopenta-1,3-diene;iron(2+)
• PubChem CID: 171369597
• Molecular Formula: C28H31FeOP2+
• Molecular Weight: 501.35 g/mol
• Exact Mass: 501.12
• IUPAC Name: tert-butyl-[2-[(1S)-1-diphenylphosphanylethyl]cyclopenta-2,4-dien-1-ylidene]-oxidophosphanium;cyclopenta-1,3-diene;iron(2+)
• SMILES: C[C@@H](C1=CC=CC1=[P+]([O-])C(C)(C)C)P(c1ccccc1)c1ccccc1.[Fe+2].c1cc[cH-]c1
• InChI: InChI=1S/C23H26OP2.C5H5.Fe/c1-18(21-16-11-17-22(21)26(24)23(2,3)4)25(19-12-7-5-8-13-19)20-14-9-6-10-15-20;1-2-4-5-3-1;/h5-18H,1-4H3;1-5H;/q;-1;+2/t18-;;/m0../s1
• InChIKey: GKGAXSFACFRVDP-NTEVMMBTSA-N
• XLogP: 6.14
• TPSA: 23.06 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.35
LogP ≤ 5	6.14
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 tert-butyl-[2-[(1S)-1-diphenylphosphanylethyl]cyclopenta-2,4-dien-1-ylidene]-oxidophosphanium;cyclopenta-1,3-diene;iron(2+)?

The IUPAC name of tert-butyl-[2-[(1S)-1-diphenylphosphanylethyl]cyclopenta-2,4-dien-1-ylidene]-oxidophosphanium;cyclopenta-1,3-diene;iron(2+) (CID 171369597) is tert-butyl-[2-[(1S)-1-diphenylphosphanylethyl]cyclopenta-2,4-dien-1-ylidene]-oxidophosphanium;cyclopenta-1,3-diene;iron(2+).

What is the SMILES notation for tert-butyl-[2-[(1S)-1-diphenylphosphanylethyl]cyclopenta-2,4-dien-1-ylidene]-oxidophosphanium;cyclopenta-1,3-diene;iron(2+)?

The canonical SMILES for tert-butyl-[2-[(1S)-1-diphenylphosphanylethyl]cyclopenta-2,4-dien-1-ylidene]-oxidophosphanium;cyclopenta-1,3-diene;iron(2+) is C[C@@H](C1=CC=CC1=[P+]([O-])C(C)(C)C)P(c1ccccc1)c1ccccc1.[Fe+2].c1cc[cH-]c1.

What is the InChIKey of tert-butyl-[2-[(1S)-1-diphenylphosphanylethyl]cyclopenta-2,4-dien-1-ylidene]-oxidophosphanium;cyclopenta-1,3-diene;iron(2+)?

The InChIKey is GKGAXSFACFRVDP-NTEVMMBTSA-N. The full InChI is InChI=1S/C23H26OP2.C5H5.Fe/c1-18(21-16-11-17-22(21)26(24)23(2,3)4)25(19-12-7-5-8-13-19)20-14-9-6-10-15-20;1-2-4-5-3-1;/h5-18H,1-4H3;1-5H;/q;-1;+2/t18-;;/m0../s1.

What are the key properties of tert-butyl-[2-[(1S)-1-diphenylphosphanylethyl]cyclopenta-2,4-dien-1-ylidene]-oxidophosphanium;cyclopenta-1,3-diene;iron(2+)?

tert-butyl-[2-[(1S)-1-diphenylphosphanylethyl]cyclopenta-2,4-dien-1-ylidene]-oxidophosphanium;cyclopenta-1,3-diene;iron(2+) has a molecular weight of 501.35 g/mol, XLogP of 6.14, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[2-[(1S)-1-diphenylphosphanylethyl]cyclopenta-2,4-dien-1-ylidene]-oxidophosphanium;cyclopenta-1,3-diene;iron(2+) is sourced from PubChem (CID 171369597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).