4-(4-bromophenyl)-2-cyclopenta-1,4-dien-1-yl-2,3-dihydro-1,5-benzothiazepine;cyclopenta-1,3-diene;iron(2+)

C25H20BrFeNS — CID 139234494

About 4-(4-bromophenyl)-2-cyclopenta-1,4-dien-1-yl-2,3-dihydro-1,5-benzothiazepine;cyclopenta-1,3-diene;iron(2+)

4-(4-bromophenyl)-2-cyclopenta-1,4-dien-1-yl-2,3-dihydro-1,5-benzothiazepine;cyclopenta-1,3-diene;iron(2+) (PubChem CID 139234494) has the molecular formula C25H20BrFeNS and a molecular weight of 502.26 g/mol. Its IUPAC name is 4-(4-bromophenyl)-2-cyclopenta-1,4-dien-1-yl-2,3-dihydro-1,5-benzothiazepine;cyclopenta-1,3-diene;iron(2+).

Molecular Properties

• Compound Name: 4-(4-bromophenyl)-2-cyclopenta-1,4-dien-1-yl-2,3-dihydro-1,5-benzothiazepine;cyclopenta-1,3-diene;iron(2+)
• PubChem CID: 139234494
• Molecular Formula: C25H20BrFeNS
• Molecular Weight: 502.26 g/mol
• Exact Mass: 500.98
• IUPAC Name: 4-(4-bromophenyl)-2-cyclopenta-1,4-dien-1-yl-2,3-dihydro-1,5-benzothiazepine;cyclopenta-1,3-diene;iron(2+)
• SMILES: Brc1ccc(C2=Nc3ccccc3SC(c3cc[cH-]c3)C2)cc1.[Fe+2].c1cc[cH-]c1
• InChI: InChI=1S/C20H15BrNS.C5H5.Fe/c21-16-11-9-14(10-12-16)18-13-20(15-5-1-2-6-15)23-19-8-4-3-7-17(19)22-18;1-2-4-5-3-1;/h1-12,20H,13H2;1-5H;/q2*-1;+2
• InChIKey: UAWBETXUMKHFIY-UHFFFAOYSA-N
• XLogP: 7.93
• TPSA: 12.36 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.26
LogP ≤ 5	7.93
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'}

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-2-cyclopenta-1,4-dien-1-yl-2,3-dihydro-1,5-benzothiazepine;cyclopenta-1,3-diene;iron(2+)?

The IUPAC name of 4-(4-bromophenyl)-2-cyclopenta-1,4-dien-1-yl-2,3-dihydro-1,5-benzothiazepine;cyclopenta-1,3-diene;iron(2+) (CID 139234494) is 4-(4-bromophenyl)-2-cyclopenta-1,4-dien-1-yl-2,3-dihydro-1,5-benzothiazepine;cyclopenta-1,3-diene;iron(2+).

What is the SMILES notation for 4-(4-bromophenyl)-2-cyclopenta-1,4-dien-1-yl-2,3-dihydro-1,5-benzothiazepine;cyclopenta-1,3-diene;iron(2+)?

The canonical SMILES for 4-(4-bromophenyl)-2-cyclopenta-1,4-dien-1-yl-2,3-dihydro-1,5-benzothiazepine;cyclopenta-1,3-diene;iron(2+) is Brc1ccc(C2=Nc3ccccc3SC(c3cc[cH-]c3)C2)cc1.[Fe+2].c1cc[cH-]c1.

What is the InChIKey of 4-(4-bromophenyl)-2-cyclopenta-1,4-dien-1-yl-2,3-dihydro-1,5-benzothiazepine;cyclopenta-1,3-diene;iron(2+)?

The InChIKey is UAWBETXUMKHFIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrNS.C5H5.Fe/c21-16-11-9-14(10-12-16)18-13-20(15-5-1-2-6-15)23-19-8-4-3-7-17(19)22-18;1-2-4-5-3-1;/h1-12,20H,13H2;1-5H;/q2*-1;+2.

What are the key properties of 4-(4-bromophenyl)-2-cyclopenta-1,4-dien-1-yl-2,3-dihydro-1,5-benzothiazepine;cyclopenta-1,3-diene;iron(2+)?

4-(4-bromophenyl)-2-cyclopenta-1,4-dien-1-yl-2,3-dihydro-1,5-benzothiazepine;cyclopenta-1,3-diene;iron(2+) has a molecular weight of 502.26 g/mol, XLogP of 7.93, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-bromophenyl)-2-cyclopenta-1,4-dien-1-yl-2,3-dihydro-1,5-benzothiazepine;cyclopenta-1,3-diene;iron(2+) is sourced from PubChem (CID 139234494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).