carbon monoxide;iron;1-(4-methylphenyl)sulfonyl-6,8-bis(trimethylsilyl)-2,3,4,5-tetrahydrocyclopenta[b]azepin-7-one

C25H33FeNO6SSi2 — CID 134886710

About carbon monoxide;iron;1-(4-methylphenyl)sulfonyl-6,8-bis(trimethylsilyl)-2,3,4,5-tetrahydrocyclopenta[b]azepin-7-one

carbon monoxide;iron;1-(4-methylphenyl)sulfonyl-6,8-bis(trimethylsilyl)-2,3,4,5-tetrahydrocyclopenta[b]azepin-7-one (PubChem CID 134886710) has the molecular formula C25H33FeNO6SSi2 and a molecular weight of 587.62 g/mol. Its IUPAC name is carbon monoxide;iron;1-(4-methylphenyl)sulfonyl-6,8-bis(trimethylsilyl)-2,3,4,5-tetrahydrocyclopenta[b]azepin-7-one.

Molecular Properties

• Compound Name: carbon monoxide;iron;1-(4-methylphenyl)sulfonyl-6,8-bis(trimethylsilyl)-2,3,4,5-tetrahydrocyclopenta[b]azepin-7-one
• PubChem CID: 134886710
• Molecular Formula: C25H33FeNO6SSi2
• Molecular Weight: 587.62 g/mol
• Exact Mass: 587.09
• IUPAC Name: carbon monoxide;iron;1-(4-methylphenyl)sulfonyl-6,8-bis(trimethylsilyl)-2,3,4,5-tetrahydrocyclopenta[b]azepin-7-one
• SMILES: Cc1ccc(S(=O)(=O)N2CCCCC3=C([Si](C)(C)C)C(=O)C([Si](C)(C)C)=C32)cc1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe]
• InChI: InChI=1S/C22H33NO3SSi2.3CO.Fe/c1-16-11-13-17(14-12-16)27(25,26)23-15-9-8-10-18-19(23)22(29(5,6)7)20(24)21(18)28(2,3)4;3*1-2;/h11-14H,8-10,15H2,1-7H3
• InChIKey: XGCJYEJPYIOPNS-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 114.15 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.62
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of carbon monoxide;iron;1-(4-methylphenyl)sulfonyl-6,8-bis(trimethylsilyl)-2,3,4,5-tetrahydrocyclopenta[b]azepin-7-one?

The IUPAC name of carbon monoxide;iron;1-(4-methylphenyl)sulfonyl-6,8-bis(trimethylsilyl)-2,3,4,5-tetrahydrocyclopenta[b]azepin-7-one (CID 134886710) is carbon monoxide;iron;1-(4-methylphenyl)sulfonyl-6,8-bis(trimethylsilyl)-2,3,4,5-tetrahydrocyclopenta[b]azepin-7-one.

What is the SMILES notation for carbon monoxide;iron;1-(4-methylphenyl)sulfonyl-6,8-bis(trimethylsilyl)-2,3,4,5-tetrahydrocyclopenta[b]azepin-7-one?

The canonical SMILES for carbon monoxide;iron;1-(4-methylphenyl)sulfonyl-6,8-bis(trimethylsilyl)-2,3,4,5-tetrahydrocyclopenta[b]azepin-7-one is Cc1ccc(S(=O)(=O)N2CCCCC3=C([Si](C)(C)C)C(=O)C([Si](C)(C)C)=C32)cc1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe].

What is the InChIKey of carbon monoxide;iron;1-(4-methylphenyl)sulfonyl-6,8-bis(trimethylsilyl)-2,3,4,5-tetrahydrocyclopenta[b]azepin-7-one?

The InChIKey is XGCJYEJPYIOPNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33NO3SSi2.3CO.Fe/c1-16-11-13-17(14-12-16)27(25,26)23-15-9-8-10-18-19(23)22(29(5,6)7)20(24)21(18)28(2,3)4;3*1-2;/h11-14H,8-10,15H2,1-7H3;;;;.

What are the key properties of carbon monoxide;iron;1-(4-methylphenyl)sulfonyl-6,8-bis(trimethylsilyl)-2,3,4,5-tetrahydrocyclopenta[b]azepin-7-one?

carbon monoxide;iron;1-(4-methylphenyl)sulfonyl-6,8-bis(trimethylsilyl)-2,3,4,5-tetrahydrocyclopenta[b]azepin-7-one has a molecular weight of 587.62 g/mol, XLogP of 4.94, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for carbon monoxide;iron;1-(4-methylphenyl)sulfonyl-6,8-bis(trimethylsilyl)-2,3,4,5-tetrahydrocyclopenta[b]azepin-7-one is sourced from PubChem (CID 134886710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).