5-[5-(7-methyl-5,5-dioctylbenzo[b][1]benzosilol-3-yl)-4-propylthiophen-2-yl]-8-(5-methyl-4-propylthiophen-2-yl)-2,3-diphenylquinoxaline

C64H74N2S2Si — CID 58500612

About 5-[5-(7-methyl-5,5-dioctylbenzo[b][1]benzosilol-3-yl)-4-propylthiophen-2-yl]-8-(5-methyl-4-propylthiophen-2-yl)-2,3-diphenylquinoxaline

5-[5-(7-methyl-5,5-dioctylbenzo[b][1]benzosilol-3-yl)-4-propylthiophen-2-yl]-8-(5-methyl-4-propylthiophen-2-yl)-2,3-diphenylquinoxaline (PubChem CID 58500612) has the molecular formula C64H74N2S2Si and a molecular weight of 963.53 g/mol. Its IUPAC name is 5-[5-(7-methyl-5,5-dioctylbenzo[b][1]benzosilol-3-yl)-4-propylthiophen-2-yl]-8-(5-methyl-4-propylthiophen-2-yl)-2,3-diphenylquinoxaline.

Molecular Properties

• Compound Name: 5-[5-(7-methyl-5,5-dioctylbenzo[b][1]benzosilol-3-yl)-4-propylthiophen-2-yl]-8-(5-methyl-4-propylthiophen-2-yl)-2,3-diphenylquinoxaline
• PubChem CID: 58500612
• Molecular Formula: C64H74N2S2Si
• Molecular Weight: 963.53 g/mol
• Exact Mass: 962.51
• IUPAC Name: 5-[5-(7-methyl-5,5-dioctylbenzo[b][1]benzosilol-3-yl)-4-propylthiophen-2-yl]-8-(5-methyl-4-propylthiophen-2-yl)-2,3-diphenylquinoxaline
• SMILES: CCCCCCCC[Si]1(CCCCCCCC)c2cc(C)ccc2-c2ccc(-c3sc(-c4ccc(-c5cc(CCC)c(C)s5)c5nc(-c6ccccc6)c(-c6ccccc6)nc45)cc3CCC)cc21
• InChI: InChI=1S/C64H74N2S2Si/c1-7-11-13-15-17-25-39-69(40-26-18-16-14-12-8-2)58-41-45(5)33-35-52(58)53-36-34-51(44-59(53)69)64-50(28-10-4)43-57(68-64)55-38-37-54(56-42-49(27-9-3)46(6)67-56)62-63(55)66-61(48-31-23-20-24-32-48)60(65-62)47-29-21-19-22-30-47/h19-24,29-38,41-44H,7-18,25-28,39-40H2,1-6H3
• InChIKey: DAQPKOGTVZVNPN-UHFFFAOYSA-N
• XLogP: 18.87
• TPSA: 25.78 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 23
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	963.53
LogP ≤ 5	18.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[5-(7-methyl-5,5-dioctylbenzo[b][1]benzosilol-3-yl)-4-propylthiophen-2-yl]-8-(5-methyl-4-propylthiophen-2-yl)-2,3-diphenylquinoxaline?

The IUPAC name of 5-[5-(7-methyl-5,5-dioctylbenzo[b][1]benzosilol-3-yl)-4-propylthiophen-2-yl]-8-(5-methyl-4-propylthiophen-2-yl)-2,3-diphenylquinoxaline (CID 58500612) is 5-[5-(7-methyl-5,5-dioctylbenzo[b][1]benzosilol-3-yl)-4-propylthiophen-2-yl]-8-(5-methyl-4-propylthiophen-2-yl)-2,3-diphenylquinoxaline.

What is the SMILES notation for 5-[5-(7-methyl-5,5-dioctylbenzo[b][1]benzosilol-3-yl)-4-propylthiophen-2-yl]-8-(5-methyl-4-propylthiophen-2-yl)-2,3-diphenylquinoxaline?

The canonical SMILES for 5-[5-(7-methyl-5,5-dioctylbenzo[b][1]benzosilol-3-yl)-4-propylthiophen-2-yl]-8-(5-methyl-4-propylthiophen-2-yl)-2,3-diphenylquinoxaline is CCCCCCCC[Si]1(CCCCCCCC)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-(7-methyl-5,5-dioctylbenzo[b][1]benzosilol-3-yl)-4-propylthiophen-2-yl]-8-(5-methyl-4-propylthiophen-2-yl)-2,3-diphenylquinoxaline?

The InChIKey is DAQPKOGTVZVNPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H74N2S2Si/c1-7-11-13-15-17-25-39-69(40-26-18-16-14-12-8-2)58-41-45(5)33-35-52(58)53-36-34-51(44-59(53)69)64-50(28-10-4)43-57(68-64)55-38-37-54(56-42-49(27-9-3)46(6)67-56)62-63(55)66-61(48-31-23-20-24-32-48)60(65-62)47-29-21-19-22-30-47/h19-24,29-38,41-44H,7-18,25-28,39-40H2,1-6H3.

What are the key properties of 5-[5-(7-methyl-5,5-dioctylbenzo[b][1]benzosilol-3-yl)-4-propylthiophen-2-yl]-8-(5-methyl-4-propylthiophen-2-yl)-2,3-diphenylquinoxaline?

5-[5-(7-methyl-5,5-dioctylbenzo[b][1]benzosilol-3-yl)-4-propylthiophen-2-yl]-8-(5-methyl-4-propylthiophen-2-yl)-2,3-diphenylquinoxaline has a molecular weight of 963.53 g/mol, XLogP of 18.87, 23 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-(7-methyl-5,5-dioctylbenzo[b][1]benzosilol-3-yl)-4-propylthiophen-2-yl]-8-(5-methyl-4-propylthiophen-2-yl)-2,3-diphenylquinoxaline is sourced from PubChem (CID 58500612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).