7-(7-bromobenzo[f][1]benzoselenol-6-yl)-6-iodo-[1]benzoselenolo[5,6-f][1]benzoselenole

C26H12BrISe3 — CID 140869093

About 7-(7-bromobenzo[f][1]benzoselenol-6-yl)-6-iodo-[1]benzoselenolo[5,6-f][1]benzoselenole

7-(7-bromobenzo[f][1]benzoselenol-6-yl)-6-iodo-[1]benzoselenolo[5,6-f][1]benzoselenole (PubChem CID 140869093) has the molecular formula C26H12BrISe3 and a molecular weight of 768.07 g/mol. Its IUPAC name is 7-(7-bromobenzo[f][1]benzoselenol-6-yl)-6-iodo-[1]benzoselenolo[5,6-f][1]benzoselenole.

Molecular Properties

• Compound Name: 7-(7-bromobenzo[f][1]benzoselenol-6-yl)-6-iodo-[1]benzoselenolo[5,6-f][1]benzoselenole
• PubChem CID: 140869093
• Molecular Formula: C26H12BrISe3
• Molecular Weight: 768.07 g/mol
• Exact Mass: 769.67
• IUPAC Name: 7-(7-bromobenzo[f][1]benzoselenol-6-yl)-6-iodo-[1]benzoselenolo[5,6-f][1]benzoselenole
• SMILES: Brc1cc2cc3[se]ccc3cc2cc1-c1[se]c2cc3cc4[se]ccc4cc3cc2c1I
• InChI: InChI=1S/C26H12BrISe3/c27-21-9-17-10-22-13(1-3-29-22)5-15(17)7-19(21)26-25(28)20-8-16-6-14-2-4-30-23(14)11-18(16)12-24(20)31-26/h1-12H
• InChIKey: NYUYJMWTFBVAND-UHFFFAOYSA-N
• XLogP: 7.66
• TPSA: 0.00 Ų
• Rotatable Bonds: 1
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	768.07
LogP ≤ 5	7.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-(7-bromobenzo[f][1]benzoselenol-6-yl)-6-iodo-[1]benzoselenolo[5,6-f][1]benzoselenole?

The IUPAC name of 7-(7-bromobenzo[f][1]benzoselenol-6-yl)-6-iodo-[1]benzoselenolo[5,6-f][1]benzoselenole (CID 140869093) is 7-(7-bromobenzo[f][1]benzoselenol-6-yl)-6-iodo-[1]benzoselenolo[5,6-f][1]benzoselenole.

What is the SMILES notation for 7-(7-bromobenzo[f][1]benzoselenol-6-yl)-6-iodo-[1]benzoselenolo[5,6-f][1]benzoselenole?

The canonical SMILES for 7-(7-bromobenzo[f][1]benzoselenol-6-yl)-6-iodo-[1]benzoselenolo[5,6-f][1]benzoselenole is Brc1cc2cc3[se]ccc3cc2cc1-c1[se]c2cc3cc4[se]ccc4cc3cc2c1I.

What is the InChIKey of 7-(7-bromobenzo[f][1]benzoselenol-6-yl)-6-iodo-[1]benzoselenolo[5,6-f][1]benzoselenole?

The InChIKey is NYUYJMWTFBVAND-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H12BrISe3/c27-21-9-17-10-22-13(1-3-29-22)5-15(17)7-19(21)26-25(28)20-8-16-6-14-2-4-30-23(14)11-18(16)12-24(20)31-26/h1-12H.

What are the key properties of 7-(7-bromobenzo[f][1]benzoselenol-6-yl)-6-iodo-[1]benzoselenolo[5,6-f][1]benzoselenole?

7-(7-bromobenzo[f][1]benzoselenol-6-yl)-6-iodo-[1]benzoselenolo[5,6-f][1]benzoselenole has a molecular weight of 768.07 g/mol, XLogP of 7.66, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(7-bromobenzo[f][1]benzoselenol-6-yl)-6-iodo-[1]benzoselenolo[5,6-f][1]benzoselenole is sourced from PubChem (CID 140869093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).