cyclopenta-1,3-diene;S-[4-[2-(4-cyclopenta-2,4-dien-1-ylphenyl)ethynyl]phenyl] ethanethioate;iron(2+)

C26H20FeOS — CID 158336687

About cyclopenta-1,3-diene;S-[4-[2-(4-cyclopenta-2,4-dien-1-ylphenyl)ethynyl]phenyl] ethanethioate;iron(2+)

cyclopenta-1,3-diene;S-[4-[2-(4-cyclopenta-2,4-dien-1-ylphenyl)ethynyl]phenyl] ethanethioate;iron(2+) (PubChem CID 158336687) has the molecular formula C26H20FeOS and a molecular weight of 436.36 g/mol. Its IUPAC name is cyclopenta-1,3-diene;S-[4-[2-(4-cyclopenta-2,4-dien-1-ylphenyl)ethynyl]phenyl] ethanethioate;iron(2+).

Molecular Properties

• Compound Name: cyclopenta-1,3-diene;S-[4-[2-(4-cyclopenta-2,4-dien-1-ylphenyl)ethynyl]phenyl] ethanethioate;iron(2+)
• PubChem CID: 158336687
• Molecular Formula: C26H20FeOS
• Molecular Weight: 436.36 g/mol
• Exact Mass: 436.06
• IUPAC Name: cyclopenta-1,3-diene;S-[4-[2-(4-cyclopenta-2,4-dien-1-ylphenyl)ethynyl]phenyl] ethanethioate;iron(2+)
• SMILES: CC(=O)Sc1ccc(C#Cc2ccc(-[c-]3cccc3)cc2)cc1.[Fe+2].c1cc[cH-]c1
• InChI: InChI=1S/C21H15OS.C5H5.Fe/c1-16(22)23-21-14-10-18(11-15-21)7-6-17-8-12-20(13-9-17)19-4-2-3-5-19;1-2-4-5-3-1;/h2-5,8-15H,1H3;1-5H;/q2*-1;+2
• InChIKey: GQQZDMZVXIHHEW-UHFFFAOYSA-N
• XLogP: 6.51
• TPSA: 17.07 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.36
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of cyclopenta-1,3-diene;S-[4-[2-(4-cyclopenta-2,4-dien-1-ylphenyl)ethynyl]phenyl] ethanethioate;iron(2+)?

The IUPAC name of cyclopenta-1,3-diene;S-[4-[2-(4-cyclopenta-2,4-dien-1-ylphenyl)ethynyl]phenyl] ethanethioate;iron(2+) (CID 158336687) is cyclopenta-1,3-diene;S-[4-[2-(4-cyclopenta-2,4-dien-1-ylphenyl)ethynyl]phenyl] ethanethioate;iron(2+).

What is the SMILES notation for cyclopenta-1,3-diene;S-[4-[2-(4-cyclopenta-2,4-dien-1-ylphenyl)ethynyl]phenyl] ethanethioate;iron(2+)?

The canonical SMILES for cyclopenta-1,3-diene;S-[4-[2-(4-cyclopenta-2,4-dien-1-ylphenyl)ethynyl]phenyl] ethanethioate;iron(2+) is CC(=O)Sc1ccc(C#Cc2ccc(-[c-]3cccc3)cc2)cc1.[Fe+2].c1cc[cH-]c1.

What is the InChIKey of cyclopenta-1,3-diene;S-[4-[2-(4-cyclopenta-2,4-dien-1-ylphenyl)ethynyl]phenyl] ethanethioate;iron(2+)?

The InChIKey is GQQZDMZVXIHHEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15OS.C5H5.Fe/c1-16(22)23-21-14-10-18(11-15-21)7-6-17-8-12-20(13-9-17)19-4-2-3-5-19;1-2-4-5-3-1;/h2-5,8-15H,1H3;1-5H;/q2*-1;+2.

What are the key properties of cyclopenta-1,3-diene;S-[4-[2-(4-cyclopenta-2,4-dien-1-ylphenyl)ethynyl]phenyl] ethanethioate;iron(2+)?

cyclopenta-1,3-diene;S-[4-[2-(4-cyclopenta-2,4-dien-1-ylphenyl)ethynyl]phenyl] ethanethioate;iron(2+) has a molecular weight of 436.36 g/mol, XLogP of 6.51, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopenta-1,3-diene;S-[4-[2-(4-cyclopenta-2,4-dien-1-ylphenyl)ethynyl]phenyl] ethanethioate;iron(2+) is sourced from PubChem (CID 158336687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).