5-[5-(9,9-dihexyl-7-methylfluoren-2-yl)-4-propylthiophen-2-yl]-8-(5-methyl-4-propylthiophen-2-yl)-2,3-diphenylquinoxaline

C61H66N2S2 — CID 58500715

About 5-[5-(9,9-dihexyl-7-methylfluoren-2-yl)-4-propylthiophen-2-yl]-8-(5-methyl-4-propylthiophen-2-yl)-2,3-diphenylquinoxaline

5-[5-(9,9-dihexyl-7-methylfluoren-2-yl)-4-propylthiophen-2-yl]-8-(5-methyl-4-propylthiophen-2-yl)-2,3-diphenylquinoxaline (PubChem CID 58500715) has the molecular formula C61H66N2S2 and a molecular weight of 891.35 g/mol. Its IUPAC name is 5-[5-(9,9-dihexyl-7-methylfluoren-2-yl)-4-propylthiophen-2-yl]-8-(5-methyl-4-propylthiophen-2-yl)-2,3-diphenylquinoxaline.

Molecular Properties

• Compound Name: 5-[5-(9,9-dihexyl-7-methylfluoren-2-yl)-4-propylthiophen-2-yl]-8-(5-methyl-4-propylthiophen-2-yl)-2,3-diphenylquinoxaline
• PubChem CID: 58500715
• Molecular Formula: C61H66N2S2
• Molecular Weight: 891.35 g/mol
• Exact Mass: 890.47
• IUPAC Name: 5-[5-(9,9-dihexyl-7-methylfluoren-2-yl)-4-propylthiophen-2-yl]-8-(5-methyl-4-propylthiophen-2-yl)-2,3-diphenylquinoxaline
• SMILES: CCCCCCC1(CCCCCC)c2cc(C)ccc2-c2ccc(-c3sc(-c4ccc(-c5cc(CCC)c(C)s5)c5nc(-c6ccccc6)c(-c6ccccc6)nc45)cc3CCC)cc21
• InChI: InChI=1S/C61H66N2S2/c1-7-11-13-21-35-61(36-22-14-12-8-2)52-37-41(5)29-31-48(52)49-32-30-47(38-53(49)61)60-46(24-10-4)40-55(65-60)51-34-33-50(54-39-45(23-9-3)42(6)64-54)58-59(51)63-57(44-27-19-16-20-28-44)56(62-58)43-25-17-15-18-26-43/h15-20,25-34,37-40H,7-14,21-24,35-36H2,1-6H3
• InChIKey: MLUNSTOYDAJAGY-UHFFFAOYSA-N
• XLogP: 18.82
• TPSA: 25.78 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 19
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	891.35
LogP ≤ 5	18.82
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-[5-(9,9-dihexyl-7-methylfluoren-2-yl)-4-propylthiophen-2-yl]-8-(5-methyl-4-propylthiophen-2-yl)-2,3-diphenylquinoxaline?

The IUPAC name of 5-[5-(9,9-dihexyl-7-methylfluoren-2-yl)-4-propylthiophen-2-yl]-8-(5-methyl-4-propylthiophen-2-yl)-2,3-diphenylquinoxaline (CID 58500715) is 5-[5-(9,9-dihexyl-7-methylfluoren-2-yl)-4-propylthiophen-2-yl]-8-(5-methyl-4-propylthiophen-2-yl)-2,3-diphenylquinoxaline.

What is the SMILES notation for 5-[5-(9,9-dihexyl-7-methylfluoren-2-yl)-4-propylthiophen-2-yl]-8-(5-methyl-4-propylthiophen-2-yl)-2,3-diphenylquinoxaline?

The canonical SMILES for 5-[5-(9,9-dihexyl-7-methylfluoren-2-yl)-4-propylthiophen-2-yl]-8-(5-methyl-4-propylthiophen-2-yl)-2,3-diphenylquinoxaline is CCCCCCC1(CCCCCC)c2cc(C)ccc2-c2ccc(-c3sc(-c4ccc(-c5cc(CCC)c(C)s5)c5nc(-c6ccccc6)c(-c6ccccc6)nc45)cc3CCC)cc21.

What is the InChIKey of 5-[5-(9,9-dihexyl-7-methylfluoren-2-yl)-4-propylthiophen-2-yl]-8-(5-methyl-4-propylthiophen-2-yl)-2,3-diphenylquinoxaline?

The InChIKey is MLUNSTOYDAJAGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H66N2S2/c1-7-11-13-21-35-61(36-22-14-12-8-2)52-37-41(5)29-31-48(52)49-32-30-47(38-53(49)61)60-46(24-10-4)40-55(65-60)51-34-33-50(54-39-45(23-9-3)42(6)64-54)58-59(51)63-57(44-27-19-16-20-28-44)56(62-58)43-25-17-15-18-26-43/h15-20,25-34,37-40H,7-14,21-24,35-36H2,1-6H3.

What are the key properties of 5-[5-(9,9-dihexyl-7-methylfluoren-2-yl)-4-propylthiophen-2-yl]-8-(5-methyl-4-propylthiophen-2-yl)-2,3-diphenylquinoxaline?

5-[5-(9,9-dihexyl-7-methylfluoren-2-yl)-4-propylthiophen-2-yl]-8-(5-methyl-4-propylthiophen-2-yl)-2,3-diphenylquinoxaline has a molecular weight of 891.35 g/mol, XLogP of 18.82, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-(9,9-dihexyl-7-methylfluoren-2-yl)-4-propylthiophen-2-yl]-8-(5-methyl-4-propylthiophen-2-yl)-2,3-diphenylquinoxaline is sourced from PubChem (CID 58500715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).