5-tert-butyl-8-[2-tert-butyl-4,5-bis(2-ethylhexyl)thieno[3,2-g][1]benzothiol-7-yl]-2,3-diphenylquinoxaline

C54H66N2S2 — CID 144638279

About 5-tert-butyl-8-[2-tert-butyl-4,5-bis(2-ethylhexyl)thieno[3,2-g][1]benzothiol-7-yl]-2,3-diphenylquinoxaline

5-tert-butyl-8-[2-tert-butyl-4,5-bis(2-ethylhexyl)thieno[3,2-g][1]benzothiol-7-yl]-2,3-diphenylquinoxaline (PubChem CID 144638279) has the molecular formula C54H66N2S2 and a molecular weight of 807.27 g/mol. Its IUPAC name is 5-tert-butyl-8-[2-tert-butyl-4,5-bis(2-ethylhexyl)thieno[3,2-g][1]benzothiol-7-yl]-2,3-diphenylquinoxaline.

Molecular Properties

• Compound Name: 5-tert-butyl-8-[2-tert-butyl-4,5-bis(2-ethylhexyl)thieno[3,2-g][1]benzothiol-7-yl]-2,3-diphenylquinoxaline
• PubChem CID: 144638279
• Molecular Formula: C54H66N2S2
• Molecular Weight: 807.27 g/mol
• Exact Mass: 806.47
• IUPAC Name: 5-tert-butyl-8-[2-tert-butyl-4,5-bis(2-ethylhexyl)thieno[3,2-g][1]benzothiol-7-yl]-2,3-diphenylquinoxaline
• SMILES: CCCCC(CC)Cc1c(CC(CC)CCCC)c2cc(C(C)(C)C)sc2c2sc(-c3ccc(C(C)(C)C)c4nc(-c5ccccc5)c(-c5ccccc5)nc34)cc12
• InChI: InChI=1S/C54H66N2S2/c1-11-15-23-35(13-3)31-40-41(32-36(14-4)24-16-12-2)43-34-46(54(8,9)10)58-52(43)51-42(40)33-45(57-51)39-29-30-44(53(5,6)7)50-49(39)55-47(37-25-19-17-20-26-37)48(56-50)38-27-21-18-22-28-38/h17-22,25-30,33-36H,11-16,23-24,31-32H2,1-10H3
• InChIKey: CTEHDXORBMSPHK-UHFFFAOYSA-N
• XLogP: 17.17
• TPSA: 25.78 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 15
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	807.27
LogP ≤ 5	17.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-8-[2-tert-butyl-4,5-bis(2-ethylhexyl)thieno[3,2-g][1]benzothiol-7-yl]-2,3-diphenylquinoxaline?

The IUPAC name of 5-tert-butyl-8-[2-tert-butyl-4,5-bis(2-ethylhexyl)thieno[3,2-g][1]benzothiol-7-yl]-2,3-diphenylquinoxaline (CID 144638279) is 5-tert-butyl-8-[2-tert-butyl-4,5-bis(2-ethylhexyl)thieno[3,2-g][1]benzothiol-7-yl]-2,3-diphenylquinoxaline.

What is the SMILES notation for 5-tert-butyl-8-[2-tert-butyl-4,5-bis(2-ethylhexyl)thieno[3,2-g][1]benzothiol-7-yl]-2,3-diphenylquinoxaline?

The canonical SMILES for 5-tert-butyl-8-[2-tert-butyl-4,5-bis(2-ethylhexyl)thieno[3,2-g][1]benzothiol-7-yl]-2,3-diphenylquinoxaline is CCCCC(CC)Cc1c(CC(CC)CCCC)c2cc(C(C)(C)C)sc2c2sc(-c3ccc(C(C)(C)C)c4nc(-c5ccccc5)c(-c5ccccc5)nc34)cc12.

What is the InChIKey of 5-tert-butyl-8-[2-tert-butyl-4,5-bis(2-ethylhexyl)thieno[3,2-g][1]benzothiol-7-yl]-2,3-diphenylquinoxaline?

The InChIKey is CTEHDXORBMSPHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H66N2S2/c1-11-15-23-35(13-3)31-40-41(32-36(14-4)24-16-12-2)43-34-46(54(8,9)10)58-52(43)51-42(40)33-45(57-51)39-29-30-44(53(5,6)7)50-49(39)55-47(37-25-19-17-20-26-37)48(56-50)38-27-21-18-22-28-38/h17-22,25-30,33-36H,11-16,23-24,31-32H2,1-10H3.

What are the key properties of 5-tert-butyl-8-[2-tert-butyl-4,5-bis(2-ethylhexyl)thieno[3,2-g][1]benzothiol-7-yl]-2,3-diphenylquinoxaline?

5-tert-butyl-8-[2-tert-butyl-4,5-bis(2-ethylhexyl)thieno[3,2-g][1]benzothiol-7-yl]-2,3-diphenylquinoxaline has a molecular weight of 807.27 g/mol, XLogP of 17.17, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-tert-butyl-8-[2-tert-butyl-4,5-bis(2-ethylhexyl)thieno[3,2-g][1]benzothiol-7-yl]-2,3-diphenylquinoxaline is sourced from PubChem (CID 144638279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).