6-[(5-phenothiazin-10-ylselenophen-2-yl)methylidene]cyclopenta[f][2]benzothiole-5,7-dione

C28H15NO2S2Se — CID 140822012

About 6-[(5-phenothiazin-10-ylselenophen-2-yl)methylidene]cyclopenta[f][2]benzothiole-5,7-dione

6-[(5-phenothiazin-10-ylselenophen-2-yl)methylidene]cyclopenta[f][2]benzothiole-5,7-dione (PubChem CID 140822012) has the molecular formula C28H15NO2S2Se and a molecular weight of 540.53 g/mol. Its IUPAC name is 6-[(5-phenothiazin-10-ylselenophen-2-yl)methylidene]cyclopenta[f][2]benzothiole-5,7-dione.

Molecular Properties

• Compound Name: 6-[(5-phenothiazin-10-ylselenophen-2-yl)methylidene]cyclopenta[f][2]benzothiole-5,7-dione
• PubChem CID: 140822012
• Molecular Formula: C28H15NO2S2Se
• Molecular Weight: 540.53 g/mol
• Exact Mass: 540.97
• IUPAC Name: 6-[(5-phenothiazin-10-ylselenophen-2-yl)methylidene]cyclopenta[f][2]benzothiole-5,7-dione
• SMILES: O=C1C(=Cc2ccc(N3c4ccccc4Sc4ccccc43)[se]2)C(=O)c2cc3cscc3cc21
• InChI: InChI=1S/C28H15NO2S2Se/c30-27-19-11-16-14-32-15-17(16)12-20(19)28(31)21(27)13-18-9-10-26(34-18)29-22-5-1-3-7-24(22)33-25-8-4-2-6-23(25)29/h1-15H
• InChIKey: NHTHWXDGMXNKCC-UHFFFAOYSA-N
• XLogP: 7.36
• TPSA: 37.38 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.53
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[(5-phenothiazin-10-ylselenophen-2-yl)methylidene]cyclopenta[f][2]benzothiole-5,7-dione?

The IUPAC name of 6-[(5-phenothiazin-10-ylselenophen-2-yl)methylidene]cyclopenta[f][2]benzothiole-5,7-dione (CID 140822012) is 6-[(5-phenothiazin-10-ylselenophen-2-yl)methylidene]cyclopenta[f][2]benzothiole-5,7-dione.

What is the SMILES notation for 6-[(5-phenothiazin-10-ylselenophen-2-yl)methylidene]cyclopenta[f][2]benzothiole-5,7-dione?

The canonical SMILES for 6-[(5-phenothiazin-10-ylselenophen-2-yl)methylidene]cyclopenta[f][2]benzothiole-5,7-dione is O=C1C(=Cc2ccc(N3c4ccccc4Sc4ccccc43)[se]2)C(=O)c2cc3cscc3cc21.

What is the InChIKey of 6-[(5-phenothiazin-10-ylselenophen-2-yl)methylidene]cyclopenta[f][2]benzothiole-5,7-dione?

The InChIKey is NHTHWXDGMXNKCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H15NO2S2Se/c30-27-19-11-16-14-32-15-17(16)12-20(19)28(31)21(27)13-18-9-10-26(34-18)29-22-5-1-3-7-24(22)33-25-8-4-2-6-23(25)29/h1-15H.

What are the key properties of 6-[(5-phenothiazin-10-ylselenophen-2-yl)methylidene]cyclopenta[f][2]benzothiole-5,7-dione?

6-[(5-phenothiazin-10-ylselenophen-2-yl)methylidene]cyclopenta[f][2]benzothiole-5,7-dione has a molecular weight of 540.53 g/mol, XLogP of 7.36, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(5-phenothiazin-10-ylselenophen-2-yl)methylidene]cyclopenta[f][2]benzothiole-5,7-dione is sourced from PubChem (CID 140822012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).