6-dibenzoselenophen-2-yl-12-(1,10-phenanthrolin-3-yl)-[1]benzothiolo[2,3-a]carbazole

C42H23N3SSe — CID 140873162

About 6-dibenzoselenophen-2-yl-12-(1,10-phenanthrolin-3-yl)-[1]benzothiolo[2,3-a]carbazole

6-dibenzoselenophen-2-yl-12-(1,10-phenanthrolin-3-yl)-[1]benzothiolo[2,3-a]carbazole (PubChem CID 140873162) has the molecular formula C42H23N3SSe and a molecular weight of 680.69 g/mol. Its IUPAC name is 6-dibenzoselenophen-2-yl-12-(1,10-phenanthrolin-3-yl)-[1]benzothiolo[2,3-a]carbazole.

Molecular Properties

• Compound Name: 6-dibenzoselenophen-2-yl-12-(1,10-phenanthrolin-3-yl)-[1]benzothiolo[2,3-a]carbazole
• PubChem CID: 140873162
• Molecular Formula: C42H23N3SSe
• Molecular Weight: 680.69 g/mol
• Exact Mass: 681.08
• IUPAC Name: 6-dibenzoselenophen-2-yl-12-(1,10-phenanthrolin-3-yl)-[1]benzothiolo[2,3-a]carbazole
• SMILES: c1cnc2c(c1)ccc1cc(-n3c4ccccc4c4cc(-c5ccc6[se]c7ccccc7c6c5)c5c6ccccc6sc5c43)cnc12
• InChI: InChI=1S/C42H23N3SSe/c1-4-12-34-28(9-1)33-22-31(25-17-18-37-32(21-25)29-10-3-6-14-36(29)47-37)38-30-11-2-5-13-35(30)46-42(38)41(33)45(34)27-20-26-16-15-24-8-7-19-43-39(24)40(26)44-23-27/h1-23H
• InChIKey: LYOHDUZHVAZSKD-UHFFFAOYSA-N
• XLogP: 11.28
• TPSA: 30.71 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.69
LogP ≤ 5	11.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-dibenzoselenophen-2-yl-12-(1,10-phenanthrolin-3-yl)-[1]benzothiolo[2,3-a]carbazole?

The IUPAC name of 6-dibenzoselenophen-2-yl-12-(1,10-phenanthrolin-3-yl)-[1]benzothiolo[2,3-a]carbazole (CID 140873162) is 6-dibenzoselenophen-2-yl-12-(1,10-phenanthrolin-3-yl)-[1]benzothiolo[2,3-a]carbazole.

What is the SMILES notation for 6-dibenzoselenophen-2-yl-12-(1,10-phenanthrolin-3-yl)-[1]benzothiolo[2,3-a]carbazole?

The canonical SMILES for 6-dibenzoselenophen-2-yl-12-(1,10-phenanthrolin-3-yl)-[1]benzothiolo[2,3-a]carbazole is c1cnc2c(c1)ccc1cc(-n3c4ccccc4c4cc(-c5ccc6[se]c7ccccc7c6c5)c5c6ccccc6sc5c43)cnc12.

What is the InChIKey of 6-dibenzoselenophen-2-yl-12-(1,10-phenanthrolin-3-yl)-[1]benzothiolo[2,3-a]carbazole?

The InChIKey is LYOHDUZHVAZSKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H23N3SSe/c1-4-12-34-28(9-1)33-22-31(25-17-18-37-32(21-25)29-10-3-6-14-36(29)47-37)38-30-11-2-5-13-35(30)46-42(38)41(33)45(34)27-20-26-16-15-24-8-7-19-43-39(24)40(26)44-23-27/h1-23H.

What are the key properties of 6-dibenzoselenophen-2-yl-12-(1,10-phenanthrolin-3-yl)-[1]benzothiolo[2,3-a]carbazole?

6-dibenzoselenophen-2-yl-12-(1,10-phenanthrolin-3-yl)-[1]benzothiolo[2,3-a]carbazole has a molecular weight of 680.69 g/mol, XLogP of 11.28, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-dibenzoselenophen-2-yl-12-(1,10-phenanthrolin-3-yl)-[1]benzothiolo[2,3-a]carbazole is sourced from PubChem (CID 140873162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).