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

C54H52F2N2S2Si — CID 58500707

IUPAC5-[5-(5,5-dihexyl-7-methylbenzo[b][1]benzosilol-3-yl)thiophen-2-yl]-6,7-difluoro-8-(5-methylthiophen-2-yl)-2,3-diphenylquinoxaline
SMILESCCCCCC[Si]1(CCCCCC)c2cc(C)ccc2-c2ccc(-c3ccc(-c4c(F)c(F)c(-c5ccc(C)s5)c5nc(-c6ccccc6)c(-c6ccccc6)nc45)s3)cc21
InChIInChI=1S/C54H52F2N2S2Si/c1-5-7-9-17-31-61(32-18-10-8-6-2)45-33-35(3)23-26-40(45)41-27-25-39(34-46(41)61)42-29-30-44(60-42)48-50(56)49(55)47(43-28-24-36(4)59-43)53-54(48)58-52(38-21-15-12-16-22-38)51(57-53)37-19-13-11-14-20-37/h11-16,19-30,33-34H,5-10,17-18,31-32H2,1-4H3
InChIKeyNCYWKRPSZQCVRM-UHFFFAOYSA-N
MW859.24 g/mol
LogP15.69
Rot. Bonds15

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

5-[5-(5,5-dihexyl-7-methylbenzo[b][1]benzosilol-3-yl)thiophen-2-yl]-6,7-difluoro-8-(5-methylthiophen-2-yl)-2,3-diphenylquinoxaline (PubChem CID 58500707) 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]-6,7-difluoro-8-(5-methylthiophen-2-yl)-2,3-diphenylquinoxaline.

Molecular Properties

Compound Name5-[5-(5,5-dihexyl-7-methylbenzo[b][1]benzosilol-3-yl)thiophen-2-yl]-6,7-difluoro-8-(5-methylthiophen-2-yl)-2,3-diphenylquinoxaline
PubChem CID58500707
Molecular FormulaC54H52F2N2S2Si
Molecular Weight859.24 g/mol
Exact Mass858.33
IUPAC Name5-[5-(5,5-dihexyl-7-methylbenzo[b][1]benzosilol-3-yl)thiophen-2-yl]-6,7-difluoro-8-(5-methylthiophen-2-yl)-2,3-diphenylquinoxaline
SMILESCCCCCC[Si]1(CCCCCC)c2cc(C)ccc2-c2ccc(-c3ccc(-c4c(F)c(F)c(-c5ccc(C)s5)c5nc(-c6ccccc6)c(-c6ccccc6)nc45)s3)cc21
InChIInChI=1S/C54H52F2N2S2Si/c1-5-7-9-17-31-61(32-18-10-8-6-2)45-33-35(3)23-26-40(45)41-27-25-39(34-46(41)61)42-29-30-44(60-42)48-50(56)49(55)47(43-28-24-36(4)59-43)53-54(48)58-52(38-21-15-12-16-22-38)51(57-53)37-19-13-11-14-20-37/h11-16,19-30,33-34H,5-10,17-18,31-32H2,1-4H3
InChIKeyNCYWKRPSZQCVRM-UHFFFAOYSA-N
XLogP15.69
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500859.24
LogP ≤ 515.69
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 5-[5-(5,5-dihexyl-7-methylbenzo[b][1]benzosilol-3-yl)thiophen-2-yl]-6,7-difluoro-8-(5-methylthiophen-2-yl)-2,3-diphenylquinoxaline?
The IUPAC name of 5-[5-(5,5-dihexyl-7-methylbenzo[b][1]benzosilol-3-yl)thiophen-2-yl]-6,7-difluoro-8-(5-methylthiophen-2-yl)-2,3-diphenylquinoxaline (CID 58500707) is 5-[5-(5,5-dihexyl-7-methylbenzo[b][1]benzosilol-3-yl)thiophen-2-yl]-6,7-difluoro-8-(5-methylthiophen-2-yl)-2,3-diphenylquinoxaline.
What is the SMILES notation for 5-[5-(5,5-dihexyl-7-methylbenzo[b][1]benzosilol-3-yl)thiophen-2-yl]-6,7-difluoro-8-(5-methylthiophen-2-yl)-2,3-diphenylquinoxaline?
The canonical SMILES for 5-[5-(5,5-dihexyl-7-methylbenzo[b][1]benzosilol-3-yl)thiophen-2-yl]-6,7-difluoro-8-(5-methylthiophen-2-yl)-2,3-diphenylquinoxaline is CCCCCC[Si]1(CCCCCC)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 5-[5-(5,5-dihexyl-7-methylbenzo[b][1]benzosilol-3-yl)thiophen-2-yl]-6,7-difluoro-8-(5-methylthiophen-2-yl)-2,3-diphenylquinoxaline?
The InChIKey is NCYWKRPSZQCVRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H52F2N2S2Si/c1-5-7-9-17-31-61(32-18-10-8-6-2)45-33-35(3)23-26-40(45)41-27-25-39(34-46(41)61)42-29-30-44(60-42)48-50(56)49(55)47(43-28-24-36(4)59-43)53-54(48)58-52(38-21-15-12-16-22-38)51(57-53)37-19-13-11-14-20-37/h11-16,19-30,33-34H,5-10,17-18,31-32H2,1-4H3.
What are the key properties of 5-[5-(5,5-dihexyl-7-methylbenzo[b][1]benzosilol-3-yl)thiophen-2-yl]-6,7-difluoro-8-(5-methylthiophen-2-yl)-2,3-diphenylquinoxaline?
5-[5-(5,5-dihexyl-7-methylbenzo[b][1]benzosilol-3-yl)thiophen-2-yl]-6,7-difluoro-8-(5-methylthiophen-2-yl)-2,3-diphenylquinoxaline 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]-6,7-difluoro-8-(5-methylthiophen-2-yl)-2,3-diphenylquinoxaline is sourced from PubChem (CID 58500707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).