5-(5-methylthiophen-2-yl)-2,3-bis(3-octoxyphenyl)-8-[5-(7,9,9-trimethylfluoren-2-yl)thiophen-2-yl]quinoxaline

C61H66N2O2S2 — CID 58500545

IUPAC5-(5-methylthiophen-2-yl)-2,3-bis(3-octoxyphenyl)-8-[5-(7,9,9-trimethylfluoren-2-yl)thiophen-2-yl]quinoxaline
SMILESCCCCCCCCOc1cccc(-c2nc3c(-c4ccc(C)s4)ccc(-c4ccc(-c5ccc6c(c5)C(C)(C)c5cc(C)ccc5-6)s4)c3nc2-c2cccc(OCCCCCCCC)c2)c1
InChIInChI=1S/C61H66N2O2S2/c1-7-9-11-13-15-17-35-64-46-23-19-21-44(38-46)57-58(45-22-20-24-47(39-45)65-36-18-16-14-12-10-8-2)63-60-51(31-30-50(59(60)62-57)55-32-26-42(4)66-55)56-34-33-54(67-56)43-27-29-49-48-28-25-41(3)37-52(48)61(5,6)53(49)40-43/h19-34,37-40H,7-18,35-36H2,1-6H3
InChIKeyIPKXRPYVWIGKPS-UHFFFAOYSA-N
MW923.34 g/mol
LogP18.49
Rot. Bonds21

About 5-(5-methylthiophen-2-yl)-2,3-bis(3-octoxyphenyl)-8-[5-(7,9,9-trimethylfluoren-2-yl)thiophen-2-yl]quinoxaline

5-(5-methylthiophen-2-yl)-2,3-bis(3-octoxyphenyl)-8-[5-(7,9,9-trimethylfluoren-2-yl)thiophen-2-yl]quinoxaline (PubChem CID 58500545) has the molecular formula C61H66N2O2S2 and a molecular weight of 923.34 g/mol. Its IUPAC name is 5-(5-methylthiophen-2-yl)-2,3-bis(3-octoxyphenyl)-8-[5-(7,9,9-trimethylfluoren-2-yl)thiophen-2-yl]quinoxaline.

Molecular Properties

Compound Name5-(5-methylthiophen-2-yl)-2,3-bis(3-octoxyphenyl)-8-[5-(7,9,9-trimethylfluoren-2-yl)thiophen-2-yl]quinoxaline
PubChem CID58500545
Molecular FormulaC61H66N2O2S2
Molecular Weight923.34 g/mol
Exact Mass922.46
IUPAC Name5-(5-methylthiophen-2-yl)-2,3-bis(3-octoxyphenyl)-8-[5-(7,9,9-trimethylfluoren-2-yl)thiophen-2-yl]quinoxaline
SMILESCCCCCCCCOc1cccc(-c2nc3c(-c4ccc(C)s4)ccc(-c4ccc(-c5ccc6c(c5)C(C)(C)c5cc(C)ccc5-6)s4)c3nc2-c2cccc(OCCCCCCCC)c2)c1
InChIInChI=1S/C61H66N2O2S2/c1-7-9-11-13-15-17-35-64-46-23-19-21-44(38-46)57-58(45-22-20-24-47(39-45)65-36-18-16-14-12-10-8-2)63-60-51(31-30-50(59(60)62-57)55-32-26-42(4)66-55)56-34-33-54(67-56)43-27-29-49-48-28-25-41(3)37-52(48)61(5,6)53(49)40-43/h19-34,37-40H,7-18,35-36H2,1-6H3
InChIKeyIPKXRPYVWIGKPS-UHFFFAOYSA-N
XLogP18.49
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500923.34
LogP ≤ 518.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(5-methylthiophen-2-yl)-2,3-bis(3-octoxyphenyl)-8-[5-(7,9,9-trimethylfluoren-2-yl)thiophen-2-yl]quinoxaline?
The IUPAC name of 5-(5-methylthiophen-2-yl)-2,3-bis(3-octoxyphenyl)-8-[5-(7,9,9-trimethylfluoren-2-yl)thiophen-2-yl]quinoxaline (CID 58500545) is 5-(5-methylthiophen-2-yl)-2,3-bis(3-octoxyphenyl)-8-[5-(7,9,9-trimethylfluoren-2-yl)thiophen-2-yl]quinoxaline.
What is the SMILES notation for 5-(5-methylthiophen-2-yl)-2,3-bis(3-octoxyphenyl)-8-[5-(7,9,9-trimethylfluoren-2-yl)thiophen-2-yl]quinoxaline?
The canonical SMILES for 5-(5-methylthiophen-2-yl)-2,3-bis(3-octoxyphenyl)-8-[5-(7,9,9-trimethylfluoren-2-yl)thiophen-2-yl]quinoxaline is CCCCCCCCOc1cccc(-c2nc3c(-c4ccc(C)s4)ccc(-c4ccc(-c5ccc6c(c5)C(C)(C)c5cc(C)ccc5-6)s4)c3nc2-c2cccc(OCCCCCCCC)c2)c1.
What is the InChIKey of 5-(5-methylthiophen-2-yl)-2,3-bis(3-octoxyphenyl)-8-[5-(7,9,9-trimethylfluoren-2-yl)thiophen-2-yl]quinoxaline?
The InChIKey is IPKXRPYVWIGKPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H66N2O2S2/c1-7-9-11-13-15-17-35-64-46-23-19-21-44(38-46)57-58(45-22-20-24-47(39-45)65-36-18-16-14-12-10-8-2)63-60-51(31-30-50(59(60)62-57)55-32-26-42(4)66-55)56-34-33-54(67-56)43-27-29-49-48-28-25-41(3)37-52(48)61(5,6)53(49)40-43/h19-34,37-40H,7-18,35-36H2,1-6H3.
What are the key properties of 5-(5-methylthiophen-2-yl)-2,3-bis(3-octoxyphenyl)-8-[5-(7,9,9-trimethylfluoren-2-yl)thiophen-2-yl]quinoxaline?
5-(5-methylthiophen-2-yl)-2,3-bis(3-octoxyphenyl)-8-[5-(7,9,9-trimethylfluoren-2-yl)thiophen-2-yl]quinoxaline has a molecular weight of 923.34 g/mol, XLogP of 18.49, 21 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-methylthiophen-2-yl)-2,3-bis(3-octoxyphenyl)-8-[5-(7,9,9-trimethylfluoren-2-yl)thiophen-2-yl]quinoxaline is sourced from PubChem (CID 58500545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).