2,9-bis(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-b]quinoxaline

C62H36N2S — CID 134273564

About 2,9-bis(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-b]quinoxaline

2,9-bis(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-b]quinoxaline (PubChem CID 134273564) has the molecular formula C62H36N2S and a molecular weight of 841.05 g/mol. Its IUPAC name is 2,9-bis(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-b]quinoxaline.

Molecular Properties

• Compound Name: 2,9-bis(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-b]quinoxaline
• PubChem CID: 134273564
• Molecular Formula: C62H36N2S
• Molecular Weight: 841.05 g/mol
• Exact Mass: 840.26
• IUPAC Name: 2,9-bis(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-b]quinoxaline
• SMILES: c1cc(-c2ccc3nc4sc5ccc(-c6cccc(-c7ccc8c9ccccc9c9ccccc9c8c7)c6)cc5c4nc3c2)cc(-c2ccc3c4ccccc4c4ccccc4c3c2)c1
• InChI: InChI=1S/C62H36N2S/c1-3-19-49-45(15-1)47-17-5-7-21-51(47)55-33-41(23-27-53(49)55)37-11-9-13-39(31-37)43-26-30-60-57(35-43)61-62(65-60)64-58-29-25-44(36-59(58)63-61)40-14-10-12-38(32-40)42-24-28-54-50-20-4-2-16-46(50)48-18-6-8-22-52(48)56(54)34-42/h1-36H
• InChIKey: GWAKAVHDTDFUEC-UHFFFAOYSA-N
• XLogP: 17.58
• TPSA: 25.78 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	841.05
LogP ≤ 5	17.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,9-bis(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-b]quinoxaline?

The IUPAC name of 2,9-bis(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-b]quinoxaline (CID 134273564) is 2,9-bis(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-b]quinoxaline.

What is the SMILES notation for 2,9-bis(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-b]quinoxaline?

The canonical SMILES for 2,9-bis(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-b]quinoxaline is c1cc(-c2ccc3nc4sc5ccc(-c6cccc(-c7ccc8c9ccccc9c9ccccc9c8c7)c6)cc5c4nc3c2)cc(-c2ccc3c4ccccc4c4ccccc4c3c2)c1.

What is the InChIKey of 2,9-bis(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-b]quinoxaline?

The InChIKey is GWAKAVHDTDFUEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H36N2S/c1-3-19-49-45(15-1)47-17-5-7-21-51(47)55-33-41(23-27-53(49)55)37-11-9-13-39(31-37)43-26-30-60-57(35-43)61-62(65-60)64-58-29-25-44(36-59(58)63-61)40-14-10-12-38(32-40)42-24-28-54-50-20-4-2-16-46(50)48-18-6-8-22-52(48)56(54)34-42/h1-36H.

What are the key properties of 2,9-bis(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-b]quinoxaline?

2,9-bis(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-b]quinoxaline has a molecular weight of 841.05 g/mol, XLogP of 17.58, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2,9-bis(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-b]quinoxaline is sourced from PubChem (CID 134273564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).