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

C58H60F2N2S2Si — CID 58500593

IUPAC5-[5-[5,5-bis(2-ethylhexyl)-7-methylbenzo[b][1]benzosilol-3-yl]thiophen-2-yl]-2,3-bis(4-fluorophenyl)-8-(5-methylthiophen-2-yl)quinoxaline
SMILESCCCCC(CC)C[Si]1(CC(CC)CCCC)c2cc(C)ccc2-c2ccc(-c3ccc(-c4ccc(-c5ccc(C)s5)c5nc(-c6ccc(F)cc6)c(-c6ccc(F)cc6)nc45)s3)cc21
InChIInChI=1S/C58H60F2N2S2Si/c1-7-11-13-39(9-3)35-65(36-40(10-4)14-12-8-2)53-33-37(5)15-26-46(53)47-27-21-43(34-54(47)65)50-31-32-52(64-50)49-29-28-48(51-30-16-38(6)63-51)57-58(49)62-56(42-19-24-45(60)25-20-42)55(61-57)41-17-22-44(59)23-18-41/h15-34,39-40H,7-14,35-36H2,1-6H3
InChIKeyUYMTUFMEWYKPDW-UHFFFAOYSA-N
MW915.35 g/mol
LogP16.96
Rot. Bonds17

About 5-[5-[5,5-bis(2-ethylhexyl)-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-bis(2-ethylhexyl)-7-methylbenzo[b][1]benzosilol-3-yl]thiophen-2-yl]-2,3-bis(4-fluorophenyl)-8-(5-methylthiophen-2-yl)quinoxaline (PubChem CID 58500593) has the molecular formula C58H60F2N2S2Si and a molecular weight of 915.35 g/mol. Its IUPAC name is 5-[5-[5,5-bis(2-ethylhexyl)-7-methylbenzo[b][1]benzosilol-3-yl]thiophen-2-yl]-2,3-bis(4-fluorophenyl)-8-(5-methylthiophen-2-yl)quinoxaline.

Molecular Properties

Compound Name5-[5-[5,5-bis(2-ethylhexyl)-7-methylbenzo[b][1]benzosilol-3-yl]thiophen-2-yl]-2,3-bis(4-fluorophenyl)-8-(5-methylthiophen-2-yl)quinoxaline
PubChem CID58500593
Molecular FormulaC58H60F2N2S2Si
Molecular Weight915.35 g/mol
Exact Mass914.39
IUPAC Name5-[5-[5,5-bis(2-ethylhexyl)-7-methylbenzo[b][1]benzosilol-3-yl]thiophen-2-yl]-2,3-bis(4-fluorophenyl)-8-(5-methylthiophen-2-yl)quinoxaline
SMILESCCCCC(CC)C[Si]1(CC(CC)CCCC)c2cc(C)ccc2-c2ccc(-c3ccc(-c4ccc(-c5ccc(C)s5)c5nc(-c6ccc(F)cc6)c(-c6ccc(F)cc6)nc45)s3)cc21
InChIInChI=1S/C58H60F2N2S2Si/c1-7-11-13-39(9-3)35-65(36-40(10-4)14-12-8-2)53-33-37(5)15-26-46(53)47-27-21-43(34-54(47)65)50-31-32-52(64-50)49-29-28-48(51-30-16-38(6)63-51)57-58(49)62-56(42-19-24-45(60)25-20-42)55(61-57)41-17-22-44(59)23-18-41/h15-34,39-40H,7-14,35-36H2,1-6H3
InChIKeyUYMTUFMEWYKPDW-UHFFFAOYSA-N
XLogP16.96
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500915.35
LogP ≤ 516.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[5,5-bis(2-ethylhexyl)-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-bis(2-ethylhexyl)-7-methylbenzo[b][1]benzosilol-3-yl]thiophen-2-yl]-2,3-bis(4-fluorophenyl)-8-(5-methylthiophen-2-yl)quinoxaline (CID 58500593) is 5-[5-[5,5-bis(2-ethylhexyl)-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-bis(2-ethylhexyl)-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-bis(2-ethylhexyl)-7-methylbenzo[b][1]benzosilol-3-yl]thiophen-2-yl]-2,3-bis(4-fluorophenyl)-8-(5-methylthiophen-2-yl)quinoxaline is CCCCC(CC)C[Si]1(CC(CC)CCCC)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-bis(2-ethylhexyl)-7-methylbenzo[b][1]benzosilol-3-yl]thiophen-2-yl]-2,3-bis(4-fluorophenyl)-8-(5-methylthiophen-2-yl)quinoxaline?
The InChIKey is UYMTUFMEWYKPDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H60F2N2S2Si/c1-7-11-13-39(9-3)35-65(36-40(10-4)14-12-8-2)53-33-37(5)15-26-46(53)47-27-21-43(34-54(47)65)50-31-32-52(64-50)49-29-28-48(51-30-16-38(6)63-51)57-58(49)62-56(42-19-24-45(60)25-20-42)55(61-57)41-17-22-44(59)23-18-41/h15-34,39-40H,7-14,35-36H2,1-6H3.
What are the key properties of 5-[5-[5,5-bis(2-ethylhexyl)-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-bis(2-ethylhexyl)-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 915.35 g/mol, XLogP of 16.96, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[5,5-bis(2-ethylhexyl)-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 58500593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).