2,3-bis(4-ethylphenyl)-5-[5-(7-methyl-5,5-dioctylbenzo[b][1]benzosilol-3-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)quinoxaline

C62H70N2S2Si — CID 58500529

About 2,3-bis(4-ethylphenyl)-5-[5-(7-methyl-5,5-dioctylbenzo[b][1]benzosilol-3-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)quinoxaline

2,3-bis(4-ethylphenyl)-5-[5-(7-methyl-5,5-dioctylbenzo[b][1]benzosilol-3-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)quinoxaline (PubChem CID 58500529) has the molecular formula C62H70N2S2Si and a molecular weight of 935.48 g/mol. Its IUPAC name is 2,3-bis(4-ethylphenyl)-5-[5-(7-methyl-5,5-dioctylbenzo[b][1]benzosilol-3-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)quinoxaline.

Molecular Properties

• Compound Name: 2,3-bis(4-ethylphenyl)-5-[5-(7-methyl-5,5-dioctylbenzo[b][1]benzosilol-3-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)quinoxaline
• PubChem CID: 58500529
• Molecular Formula: C62H70N2S2Si
• Molecular Weight: 935.48 g/mol
• Exact Mass: 934.47
• IUPAC Name: 2,3-bis(4-ethylphenyl)-5-[5-(7-methyl-5,5-dioctylbenzo[b][1]benzosilol-3-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)quinoxaline
• SMILES: CCCCCCCC[Si]1(CCCCCCCC)c2cc(C)ccc2-c2ccc(-c3ccc(-c4ccc(-c5ccc(C)s5)c5nc(-c6ccc(CC)cc6)c(-c6ccc(CC)cc6)nc45)s3)cc21
• InChI: InChI=1S/C62H70N2S2Si/c1-7-11-13-15-17-19-39-67(40-20-18-16-14-12-8-2)57-41-43(5)21-32-50(57)51-33-31-49(42-58(51)67)54-37-38-56(66-54)53-35-34-52(55-36-22-44(6)65-55)61-62(53)64-60(48-29-25-46(10-4)26-30-48)59(63-61)47-27-23-45(9-3)24-28-47/h21-38,41-42H,7-20,39-40H2,1-6H3
• InChIKey: YDXKMXLKGOTYLD-UHFFFAOYSA-N
• XLogP: 18.09
• TPSA: 25.78 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 21
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	935.48
LogP ≤ 5	18.09
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 2,3-bis(4-ethylphenyl)-5-[5-(7-methyl-5,5-dioctylbenzo[b][1]benzosilol-3-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)quinoxaline?

The IUPAC name of 2,3-bis(4-ethylphenyl)-5-[5-(7-methyl-5,5-dioctylbenzo[b][1]benzosilol-3-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)quinoxaline (CID 58500529) is 2,3-bis(4-ethylphenyl)-5-[5-(7-methyl-5,5-dioctylbenzo[b][1]benzosilol-3-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)quinoxaline.

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

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

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

The InChIKey is YDXKMXLKGOTYLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H70N2S2Si/c1-7-11-13-15-17-19-39-67(40-20-18-16-14-12-8-2)57-41-43(5)21-32-50(57)51-33-31-49(42-58(51)67)54-37-38-56(66-54)53-35-34-52(55-36-22-44(6)65-55)61-62(53)64-60(48-29-25-46(10-4)26-30-48)59(63-61)47-27-23-45(9-3)24-28-47/h21-38,41-42H,7-20,39-40H2,1-6H3.

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

2,3-bis(4-ethylphenyl)-5-[5-(7-methyl-5,5-dioctylbenzo[b][1]benzosilol-3-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)quinoxaline has a molecular weight of 935.48 g/mol, XLogP of 18.09, 21 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-bis(4-ethylphenyl)-5-[5-(7-methyl-5,5-dioctylbenzo[b][1]benzosilol-3-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)quinoxaline is sourced from PubChem (CID 58500529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).