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

C58H60F2N2S2Si — CID 58500590

IUPAC2,3-bis(4-fluorophenyl)-5-[5-(7-methyl-5,5-dioctylbenzo[b][1]benzosilol-3-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)quinoxaline
SMILESCCCCCCCC[Si]1(CCCCCCCC)c2cc(C)ccc2-c2ccc(-c3ccc(-c4ccc(-c5ccc(C)s5)c5nc(-c6ccc(F)cc6)c(-c6ccc(F)cc6)nc45)s3)cc21
InChIInChI=1S/C58H60F2N2S2Si/c1-5-7-9-11-13-15-35-65(36-16-14-12-10-8-6-2)53-37-39(3)17-28-46(53)47-29-23-43(38-54(47)65)50-33-34-52(64-50)49-31-30-48(51-32-18-40(4)63-51)57-58(49)62-56(42-21-26-45(60)27-22-42)55(61-57)41-19-24-44(59)25-20-41/h17-34,37-38H,5-16,35-36H2,1-4H3
InChIKeyJQWCQJKWTMFSHF-UHFFFAOYSA-N
MW915.35 g/mol
LogP17.25
Rot. Bonds19

About 2,3-bis(4-fluorophenyl)-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-fluorophenyl)-5-[5-(7-methyl-5,5-dioctylbenzo[b][1]benzosilol-3-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)quinoxaline (PubChem CID 58500590) has the molecular formula C58H60F2N2S2Si and a molecular weight of 915.35 g/mol. Its IUPAC name is 2,3-bis(4-fluorophenyl)-5-[5-(7-methyl-5,5-dioctylbenzo[b][1]benzosilol-3-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)quinoxaline.

Molecular Properties

Compound Name2,3-bis(4-fluorophenyl)-5-[5-(7-methyl-5,5-dioctylbenzo[b][1]benzosilol-3-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)quinoxaline
PubChem CID58500590
Molecular FormulaC58H60F2N2S2Si
Molecular Weight915.35 g/mol
Exact Mass914.39
IUPAC Name2,3-bis(4-fluorophenyl)-5-[5-(7-methyl-5,5-dioctylbenzo[b][1]benzosilol-3-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)quinoxaline
SMILESCCCCCCCC[Si]1(CCCCCCCC)c2cc(C)ccc2-c2ccc(-c3ccc(-c4ccc(-c5ccc(C)s5)c5nc(-c6ccc(F)cc6)c(-c6ccc(F)cc6)nc45)s3)cc21
InChIInChI=1S/C58H60F2N2S2Si/c1-5-7-9-11-13-15-35-65(36-16-14-12-10-8-6-2)53-37-39(3)17-28-46(53)47-29-23-43(38-54(47)65)50-33-34-52(64-50)49-31-30-48(51-32-18-40(4)63-51)57-58(49)62-56(42-21-26-45(60)27-22-42)55(61-57)41-19-24-44(59)25-20-41/h17-34,37-38H,5-16,35-36H2,1-4H3
InChIKeyJQWCQJKWTMFSHF-UHFFFAOYSA-N
XLogP17.25
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500915.35
LogP ≤ 517.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3-bis(4-fluorophenyl)-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-fluorophenyl)-5-[5-(7-methyl-5,5-dioctylbenzo[b][1]benzosilol-3-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)quinoxaline (CID 58500590) is 2,3-bis(4-fluorophenyl)-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-fluorophenyl)-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-fluorophenyl)-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(F)cc6)c(-c6ccc(F)cc6)nc45)s3)cc21.
What is the InChIKey of 2,3-bis(4-fluorophenyl)-5-[5-(7-methyl-5,5-dioctylbenzo[b][1]benzosilol-3-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)quinoxaline?
The InChIKey is JQWCQJKWTMFSHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H60F2N2S2Si/c1-5-7-9-11-13-15-35-65(36-16-14-12-10-8-6-2)53-37-39(3)17-28-46(53)47-29-23-43(38-54(47)65)50-33-34-52(64-50)49-31-30-48(51-32-18-40(4)63-51)57-58(49)62-56(42-21-26-45(60)27-22-42)55(61-57)41-19-24-44(59)25-20-41/h17-34,37-38H,5-16,35-36H2,1-4H3.
What are the key properties of 2,3-bis(4-fluorophenyl)-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-fluorophenyl)-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 915.35 g/mol, XLogP of 17.25, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(4-fluorophenyl)-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 58500590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).