5-methyl-8-(7-methyl-4,5-dioctylthieno[3,2-g][1]benzothiol-2-yl)-2,3-diphenylquinoxaline

C48H54N2S2 — CID 89447962

About 5-methyl-8-(7-methyl-4,5-dioctylthieno[3,2-g][1]benzothiol-2-yl)-2,3-diphenylquinoxaline

5-methyl-8-(7-methyl-4,5-dioctylthieno[3,2-g][1]benzothiol-2-yl)-2,3-diphenylquinoxaline (PubChem CID 89447962) has the molecular formula C48H54N2S2 and a molecular weight of 723.11 g/mol. Its IUPAC name is 5-methyl-8-(7-methyl-4,5-dioctylthieno[3,2-g][1]benzothiol-2-yl)-2,3-diphenylquinoxaline.

Molecular Properties

• Compound Name: 5-methyl-8-(7-methyl-4,5-dioctylthieno[3,2-g][1]benzothiol-2-yl)-2,3-diphenylquinoxaline
• PubChem CID: 89447962
• Molecular Formula: C48H54N2S2
• Molecular Weight: 723.11 g/mol
• Exact Mass: 722.37
• IUPAC Name: 5-methyl-8-(7-methyl-4,5-dioctylthieno[3,2-g][1]benzothiol-2-yl)-2,3-diphenylquinoxaline
• SMILES: CCCCCCCCc1c(CCCCCCCC)c2cc(-c3ccc(C)c4nc(-c5ccccc5)c(-c5ccccc5)nc34)sc2c2sc(C)cc12
• InChI: InChI=1S/C48H54N2S2/c1-5-7-9-11-13-21-27-37-38(28-22-14-12-10-8-6-2)41-32-42(52-48(41)47-40(37)31-34(4)51-47)39-30-29-33(3)43-46(39)50-45(36-25-19-16-20-26-36)44(49-43)35-23-17-15-18-24-35/h15-20,23-26,29-32H,5-14,21-22,27-28H2,1-4H3
• InChIKey: LRCWKTFQJGQMHI-UHFFFAOYSA-N
• XLogP: 15.48
• TPSA: 25.78 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 17
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	723.11
LogP ≤ 5	15.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-methyl-8-(7-methyl-4,5-dioctylthieno[3,2-g][1]benzothiol-2-yl)-2,3-diphenylquinoxaline?

The IUPAC name of 5-methyl-8-(7-methyl-4,5-dioctylthieno[3,2-g][1]benzothiol-2-yl)-2,3-diphenylquinoxaline (CID 89447962) is 5-methyl-8-(7-methyl-4,5-dioctylthieno[3,2-g][1]benzothiol-2-yl)-2,3-diphenylquinoxaline.

What is the SMILES notation for 5-methyl-8-(7-methyl-4,5-dioctylthieno[3,2-g][1]benzothiol-2-yl)-2,3-diphenylquinoxaline?

The canonical SMILES for 5-methyl-8-(7-methyl-4,5-dioctylthieno[3,2-g][1]benzothiol-2-yl)-2,3-diphenylquinoxaline is CCCCCCCCc1c(CCCCCCCC)c2cc(-c3ccc(C)c4nc(-c5ccccc5)c(-c5ccccc5)nc34)sc2c2sc(C)cc12.

What is the InChIKey of 5-methyl-8-(7-methyl-4,5-dioctylthieno[3,2-g][1]benzothiol-2-yl)-2,3-diphenylquinoxaline?

The InChIKey is LRCWKTFQJGQMHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H54N2S2/c1-5-7-9-11-13-21-27-37-38(28-22-14-12-10-8-6-2)41-32-42(52-48(41)47-40(37)31-34(4)51-47)39-30-29-33(3)43-46(39)50-45(36-25-19-16-20-26-36)44(49-43)35-23-17-15-18-24-35/h15-20,23-26,29-32H,5-14,21-22,27-28H2,1-4H3.

What are the key properties of 5-methyl-8-(7-methyl-4,5-dioctylthieno[3,2-g][1]benzothiol-2-yl)-2,3-diphenylquinoxaline?

5-methyl-8-(7-methyl-4,5-dioctylthieno[3,2-g][1]benzothiol-2-yl)-2,3-diphenylquinoxaline has a molecular weight of 723.11 g/mol, XLogP of 15.48, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-methyl-8-(7-methyl-4,5-dioctylthieno[3,2-g][1]benzothiol-2-yl)-2,3-diphenylquinoxaline is sourced from PubChem (CID 89447962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).