5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)-4-pentylthiophen-2-yl]-8-(5-methyl-4-pentylthiophen-2-yl)-2,3-diphenylquinoxaline

C69H82N2S2 — CID 58500651

About 5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)-4-pentylthiophen-2-yl]-8-(5-methyl-4-pentylthiophen-2-yl)-2,3-diphenylquinoxaline

5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)-4-pentylthiophen-2-yl]-8-(5-methyl-4-pentylthiophen-2-yl)-2,3-diphenylquinoxaline (PubChem CID 58500651) has the molecular formula C69H82N2S2 and a molecular weight of 1003.56 g/mol. Its IUPAC name is 5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)-4-pentylthiophen-2-yl]-8-(5-methyl-4-pentylthiophen-2-yl)-2,3-diphenylquinoxaline.

Molecular Properties

• Compound Name: 5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)-4-pentylthiophen-2-yl]-8-(5-methyl-4-pentylthiophen-2-yl)-2,3-diphenylquinoxaline
• PubChem CID: 58500651
• Molecular Formula: C69H82N2S2
• Molecular Weight: 1003.56 g/mol
• Exact Mass: 1002.59
• IUPAC Name: 5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)-4-pentylthiophen-2-yl]-8-(5-methyl-4-pentylthiophen-2-yl)-2,3-diphenylquinoxaline
• SMILES: CCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(-c3sc(-c4ccc(-c5cc(CCCCC)c(C)s5)c5nc(-c6ccccc6)c(-c6ccccc6)nc45)cc3CCCCC)cc21
• InChI: InChI=1S/C69H82N2S2/c1-7-11-15-17-19-29-43-69(44-30-20-18-16-12-8-2)60-45-49(5)37-39-56(60)57-40-38-55(46-61(57)69)68-54(36-24-14-10-4)48-63(73-68)59-42-41-58(62-47-53(50(6)72-62)35-23-13-9-3)66-67(59)71-65(52-33-27-22-28-34-52)64(70-66)51-31-25-21-26-32-51/h21-22,25-28,31-34,37-42,45-48H,7-20,23-24,29-30,35-36,43-44H2,1-6H3
• InChIKey: YJJAREFWQLKWTI-UHFFFAOYSA-N
• XLogP: 21.94
• TPSA: 25.78 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 27
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1003.56
LogP ≤ 5	21.94
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-(7-methyl-9,9-dioctylfluoren-2-yl)-4-pentylthiophen-2-yl]-8-(5-methyl-4-pentylthiophen-2-yl)-2,3-diphenylquinoxaline?

The IUPAC name of 5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)-4-pentylthiophen-2-yl]-8-(5-methyl-4-pentylthiophen-2-yl)-2,3-diphenylquinoxaline (CID 58500651) is 5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)-4-pentylthiophen-2-yl]-8-(5-methyl-4-pentylthiophen-2-yl)-2,3-diphenylquinoxaline.

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

The canonical SMILES for 5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)-4-pentylthiophen-2-yl]-8-(5-methyl-4-pentylthiophen-2-yl)-2,3-diphenylquinoxaline is CCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(-c3sc(-c4ccc(-c5cc(CCCCC)c(C)s5)c5nc(-c6ccccc6)c(-c6ccccc6)nc45)cc3CCCCC)cc21.

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

The InChIKey is YJJAREFWQLKWTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H82N2S2/c1-7-11-15-17-19-29-43-69(44-30-20-18-16-12-8-2)60-45-49(5)37-39-56(60)57-40-38-55(46-61(57)69)68-54(36-24-14-10-4)48-63(73-68)59-42-41-58(62-47-53(50(6)72-62)35-23-13-9-3)66-67(59)71-65(52-33-27-22-28-34-52)64(70-66)51-31-25-21-26-32-51/h21-22,25-28,31-34,37-42,45-48H,7-20,23-24,29-30,35-36,43-44H2,1-6H3.

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

5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)-4-pentylthiophen-2-yl]-8-(5-methyl-4-pentylthiophen-2-yl)-2,3-diphenylquinoxaline has a molecular weight of 1003.56 g/mol, XLogP of 21.94, 27 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)-4-pentylthiophen-2-yl]-8-(5-methyl-4-pentylthiophen-2-yl)-2,3-diphenylquinoxaline is sourced from PubChem (CID 58500651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).