5-[5-(5,5-dihexyl-7-methylbenzo[b][1]benzosilol-3-yl)thiophen-2-yl]-2,3-bis(4-fluorophenyl)-8-(5-methylthiophen-2-yl)quinoxaline

C54H52F2N2S2Si — CID 58500620

About 5-[5-(5,5-dihexyl-7-methylbenzo[b][1]benzosilol-3-yl)thiophen-2-yl]-2,3-bis(4-fluorophenyl)-8-(5-methylthiophen-2-yl)quinoxaline

5-[5-(5,5-dihexyl-7-methylbenzo[b][1]benzosilol-3-yl)thiophen-2-yl]-2,3-bis(4-fluorophenyl)-8-(5-methylthiophen-2-yl)quinoxaline (PubChem CID 58500620) has the molecular formula C54H52F2N2S2Si and a molecular weight of 859.24 g/mol. Its IUPAC name is 5-[5-(5,5-dihexyl-7-methylbenzo[b][1]benzosilol-3-yl)thiophen-2-yl]-2,3-bis(4-fluorophenyl)-8-(5-methylthiophen-2-yl)quinoxaline.

Molecular Properties

• Compound Name: 5-[5-(5,5-dihexyl-7-methylbenzo[b][1]benzosilol-3-yl)thiophen-2-yl]-2,3-bis(4-fluorophenyl)-8-(5-methylthiophen-2-yl)quinoxaline
• PubChem CID: 58500620
• Molecular Formula: C54H52F2N2S2Si
• Molecular Weight: 859.24 g/mol
• Exact Mass: 858.33
• IUPAC Name: 5-[5-(5,5-dihexyl-7-methylbenzo[b][1]benzosilol-3-yl)thiophen-2-yl]-2,3-bis(4-fluorophenyl)-8-(5-methylthiophen-2-yl)quinoxaline
• SMILES: CCCCCC[Si]1(CCCCCC)c2cc(C)ccc2-c2ccc(-c3ccc(-c4ccc(-c5ccc(C)s5)c5nc(-c6ccc(F)cc6)c(-c6ccc(F)cc6)nc45)s3)cc21
• InChI: InChI=1S/C54H52F2N2S2Si/c1-5-7-9-11-31-61(32-12-10-8-6-2)49-33-35(3)13-24-42(49)43-25-19-39(34-50(43)61)46-29-30-48(60-46)45-27-26-44(47-28-14-36(4)59-47)53-54(45)58-52(38-17-22-41(56)23-18-38)51(57-53)37-15-20-40(55)21-16-37/h13-30,33-34H,5-12,31-32H2,1-4H3
• InChIKey: FXMJDDGCTQMEED-UHFFFAOYSA-N
• XLogP: 15.69
• TPSA: 25.78 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 15
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	859.24
LogP ≤ 5	15.69
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-(5,5-dihexyl-7-methylbenzo[b][1]benzosilol-3-yl)thiophen-2-yl]-2,3-bis(4-fluorophenyl)-8-(5-methylthiophen-2-yl)quinoxaline?

The IUPAC name of 5-[5-(5,5-dihexyl-7-methylbenzo[b][1]benzosilol-3-yl)thiophen-2-yl]-2,3-bis(4-fluorophenyl)-8-(5-methylthiophen-2-yl)quinoxaline (CID 58500620) is 5-[5-(5,5-dihexyl-7-methylbenzo[b][1]benzosilol-3-yl)thiophen-2-yl]-2,3-bis(4-fluorophenyl)-8-(5-methylthiophen-2-yl)quinoxaline.

What is the SMILES notation for 5-[5-(5,5-dihexyl-7-methylbenzo[b][1]benzosilol-3-yl)thiophen-2-yl]-2,3-bis(4-fluorophenyl)-8-(5-methylthiophen-2-yl)quinoxaline?

The canonical SMILES for 5-[5-(5,5-dihexyl-7-methylbenzo[b][1]benzosilol-3-yl)thiophen-2-yl]-2,3-bis(4-fluorophenyl)-8-(5-methylthiophen-2-yl)quinoxaline is CCCCCC[Si]1(CCCCCC)c2cc(C)ccc2-c2ccc(-c3ccc(-c4ccc(-c5ccc(C)s5)c5nc(-c6ccc(F)cc6)c(-c6ccc(F)cc6)nc45)s3)cc21.

What is the InChIKey of 5-[5-(5,5-dihexyl-7-methylbenzo[b][1]benzosilol-3-yl)thiophen-2-yl]-2,3-bis(4-fluorophenyl)-8-(5-methylthiophen-2-yl)quinoxaline?

The InChIKey is FXMJDDGCTQMEED-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H52F2N2S2Si/c1-5-7-9-11-31-61(32-12-10-8-6-2)49-33-35(3)13-24-42(49)43-25-19-39(34-50(43)61)46-29-30-48(60-46)45-27-26-44(47-28-14-36(4)59-47)53-54(45)58-52(38-17-22-41(56)23-18-38)51(57-53)37-15-20-40(55)21-16-37/h13-30,33-34H,5-12,31-32H2,1-4H3.

What are the key properties of 5-[5-(5,5-dihexyl-7-methylbenzo[b][1]benzosilol-3-yl)thiophen-2-yl]-2,3-bis(4-fluorophenyl)-8-(5-methylthiophen-2-yl)quinoxaline?

5-[5-(5,5-dihexyl-7-methylbenzo[b][1]benzosilol-3-yl)thiophen-2-yl]-2,3-bis(4-fluorophenyl)-8-(5-methylthiophen-2-yl)quinoxaline has a molecular weight of 859.24 g/mol, XLogP of 15.69, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-(5,5-dihexyl-7-methylbenzo[b][1]benzosilol-3-yl)thiophen-2-yl]-2,3-bis(4-fluorophenyl)-8-(5-methylthiophen-2-yl)quinoxaline is sourced from PubChem (CID 58500620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).