6,7-difluoro-5-[5-(7-methyl-5,5-dioctylbenzo[b][1]benzosilol-3-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)-2,3-diphenylquinoxaline

C58H60F2N2S2Si — CID 58500493

IUPAC6,7-difluoro-5-[5-(7-methyl-5,5-dioctylbenzo[b][1]benzosilol-3-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)-2,3-diphenylquinoxaline
SMILESCCCCCCCC[Si]1(CCCCCCCC)c2cc(C)ccc2-c2ccc(-c3ccc(-c4c(F)c(F)c(-c5ccc(C)s5)c5nc(-c6ccccc6)c(-c6ccccc6)nc45)s3)cc21
InChIInChI=1S/C58H60F2N2S2Si/c1-5-7-9-11-13-21-35-65(36-22-14-12-10-8-6-2)49-37-39(3)27-30-44(49)45-31-29-43(38-50(45)65)46-33-34-48(64-46)52-54(60)53(59)51(47-32-28-40(4)63-47)57-58(52)62-56(42-25-19-16-20-26-42)55(61-57)41-23-17-15-18-24-41/h15-20,23-34,37-38H,5-14,21-22,35-36H2,1-4H3
InChIKeyIMPGQZMKHAJRPS-UHFFFAOYSA-N
MW915.35 g/mol
LogP17.25
Rot. Bonds19

About 6,7-difluoro-5-[5-(7-methyl-5,5-dioctylbenzo[b][1]benzosilol-3-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)-2,3-diphenylquinoxaline

6,7-difluoro-5-[5-(7-methyl-5,5-dioctylbenzo[b][1]benzosilol-3-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)-2,3-diphenylquinoxaline (PubChem CID 58500493) has the molecular formula C58H60F2N2S2Si and a molecular weight of 915.35 g/mol. Its IUPAC name is 6,7-difluoro-5-[5-(7-methyl-5,5-dioctylbenzo[b][1]benzosilol-3-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)-2,3-diphenylquinoxaline.

Molecular Properties

Compound Name6,7-difluoro-5-[5-(7-methyl-5,5-dioctylbenzo[b][1]benzosilol-3-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)-2,3-diphenylquinoxaline
PubChem CID58500493
Molecular FormulaC58H60F2N2S2Si
Molecular Weight915.35 g/mol
Exact Mass914.39
IUPAC Name6,7-difluoro-5-[5-(7-methyl-5,5-dioctylbenzo[b][1]benzosilol-3-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)-2,3-diphenylquinoxaline
SMILESCCCCCCCC[Si]1(CCCCCCCC)c2cc(C)ccc2-c2ccc(-c3ccc(-c4c(F)c(F)c(-c5ccc(C)s5)c5nc(-c6ccccc6)c(-c6ccccc6)nc45)s3)cc21
InChIInChI=1S/C58H60F2N2S2Si/c1-5-7-9-11-13-21-35-65(36-22-14-12-10-8-6-2)49-37-39(3)27-30-44(49)45-31-29-43(38-50(45)65)46-33-34-48(64-46)52-54(60)53(59)51(47-32-28-40(4)63-47)57-58(52)62-56(42-25-19-16-20-26-42)55(61-57)41-23-17-15-18-24-41/h15-20,23-34,37-38H,5-14,21-22,35-36H2,1-4H3
InChIKeyIMPGQZMKHAJRPS-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'}

Analyze 6,7-difluoro-5-[5-(7-methyl-5,5-dioctylbenzo[b][1]benzosilol-3-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)-2,3-diphenylquinoxaline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,7-difluoro-5-[5-(7-methyl-5,5-dioctylbenzo[b][1]benzosilol-3-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)-2,3-diphenylquinoxaline?
The IUPAC name of 6,7-difluoro-5-[5-(7-methyl-5,5-dioctylbenzo[b][1]benzosilol-3-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)-2,3-diphenylquinoxaline (CID 58500493) is 6,7-difluoro-5-[5-(7-methyl-5,5-dioctylbenzo[b][1]benzosilol-3-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)-2,3-diphenylquinoxaline.
What is the SMILES notation for 6,7-difluoro-5-[5-(7-methyl-5,5-dioctylbenzo[b][1]benzosilol-3-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)-2,3-diphenylquinoxaline?
The canonical SMILES for 6,7-difluoro-5-[5-(7-methyl-5,5-dioctylbenzo[b][1]benzosilol-3-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)-2,3-diphenylquinoxaline is CCCCCCCC[Si]1(CCCCCCCC)c2cc(C)ccc2-c2ccc(-c3ccc(-c4c(F)c(F)c(-c5ccc(C)s5)c5nc(-c6ccccc6)c(-c6ccccc6)nc45)s3)cc21.
What is the InChIKey of 6,7-difluoro-5-[5-(7-methyl-5,5-dioctylbenzo[b][1]benzosilol-3-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)-2,3-diphenylquinoxaline?
The InChIKey is IMPGQZMKHAJRPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H60F2N2S2Si/c1-5-7-9-11-13-21-35-65(36-22-14-12-10-8-6-2)49-37-39(3)27-30-44(49)45-31-29-43(38-50(45)65)46-33-34-48(64-46)52-54(60)53(59)51(47-32-28-40(4)63-47)57-58(52)62-56(42-25-19-16-20-26-42)55(61-57)41-23-17-15-18-24-41/h15-20,23-34,37-38H,5-14,21-22,35-36H2,1-4H3.
What are the key properties of 6,7-difluoro-5-[5-(7-methyl-5,5-dioctylbenzo[b][1]benzosilol-3-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)-2,3-diphenylquinoxaline?
6,7-difluoro-5-[5-(7-methyl-5,5-dioctylbenzo[b][1]benzosilol-3-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)-2,3-diphenylquinoxaline 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 6,7-difluoro-5-[5-(7-methyl-5,5-dioctylbenzo[b][1]benzosilol-3-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)-2,3-diphenylquinoxaline is sourced from PubChem (CID 58500493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).