5-[4-ethoxy-5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(4-ethoxy-5-methylthiophen-2-yl)-2,3-diphenylquinoxaline

C63H70N2O2S2 — CID 58500539

IUPAC5-[4-ethoxy-5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(4-ethoxy-5-methylthiophen-2-yl)-2,3-diphenylquinoxaline
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(-c3sc(-c4ccc(-c5cc(OCC)c(C)s5)c5nc(-c6ccccc6)c(-c6ccccc6)nc45)cc3OCC)cc21
InChIInChI=1S/C63H70N2O2S2/c1-7-11-13-15-17-25-37-63(38-26-18-16-14-12-8-2)52-39-43(5)31-33-48(52)49-34-32-47(40-53(49)63)62-55(67-10-4)42-57(69-62)51-36-35-50(56-41-54(66-9-3)44(6)68-56)60-61(51)65-59(46-29-23-20-24-30-46)58(64-60)45-27-21-19-22-28-45/h19-24,27-36,39-42H,7-18,25-26,37-38H2,1-6H3
InChIKeyFOJVLPDNAZZBEB-UHFFFAOYSA-N
MW951.40 g/mol
LogP19.27
Rot. Bonds23

About 5-[4-ethoxy-5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(4-ethoxy-5-methylthiophen-2-yl)-2,3-diphenylquinoxaline

5-[4-ethoxy-5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(4-ethoxy-5-methylthiophen-2-yl)-2,3-diphenylquinoxaline (PubChem CID 58500539) has the molecular formula C63H70N2O2S2 and a molecular weight of 951.40 g/mol. Its IUPAC name is 5-[4-ethoxy-5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(4-ethoxy-5-methylthiophen-2-yl)-2,3-diphenylquinoxaline.

Molecular Properties

Compound Name5-[4-ethoxy-5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(4-ethoxy-5-methylthiophen-2-yl)-2,3-diphenylquinoxaline
PubChem CID58500539
Molecular FormulaC63H70N2O2S2
Molecular Weight951.40 g/mol
Exact Mass950.49
IUPAC Name5-[4-ethoxy-5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(4-ethoxy-5-methylthiophen-2-yl)-2,3-diphenylquinoxaline
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(-c3sc(-c4ccc(-c5cc(OCC)c(C)s5)c5nc(-c6ccccc6)c(-c6ccccc6)nc45)cc3OCC)cc21
InChIInChI=1S/C63H70N2O2S2/c1-7-11-13-15-17-25-37-63(38-26-18-16-14-12-8-2)52-39-43(5)31-33-48(52)49-34-32-47(40-53(49)63)62-55(67-10-4)42-57(69-62)51-36-35-50(56-41-54(66-9-3)44(6)68-56)60-61(51)65-59(46-29-23-20-24-30-46)58(64-60)45-27-21-19-22-28-45/h19-24,27-36,39-42H,7-18,25-26,37-38H2,1-6H3
InChIKeyFOJVLPDNAZZBEB-UHFFFAOYSA-N
XLogP19.27
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds23
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500951.40
LogP ≤ 519.27
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-[4-ethoxy-5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(4-ethoxy-5-methylthiophen-2-yl)-2,3-diphenylquinoxaline?
The IUPAC name of 5-[4-ethoxy-5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(4-ethoxy-5-methylthiophen-2-yl)-2,3-diphenylquinoxaline (CID 58500539) is 5-[4-ethoxy-5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(4-ethoxy-5-methylthiophen-2-yl)-2,3-diphenylquinoxaline.
What is the SMILES notation for 5-[4-ethoxy-5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(4-ethoxy-5-methylthiophen-2-yl)-2,3-diphenylquinoxaline?
The canonical SMILES for 5-[4-ethoxy-5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(4-ethoxy-5-methylthiophen-2-yl)-2,3-diphenylquinoxaline is CCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(-c3sc(-c4ccc(-c5cc(OCC)c(C)s5)c5nc(-c6ccccc6)c(-c6ccccc6)nc45)cc3OCC)cc21.
What is the InChIKey of 5-[4-ethoxy-5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(4-ethoxy-5-methylthiophen-2-yl)-2,3-diphenylquinoxaline?
The InChIKey is FOJVLPDNAZZBEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H70N2O2S2/c1-7-11-13-15-17-25-37-63(38-26-18-16-14-12-8-2)52-39-43(5)31-33-48(52)49-34-32-47(40-53(49)63)62-55(67-10-4)42-57(69-62)51-36-35-50(56-41-54(66-9-3)44(6)68-56)60-61(51)65-59(46-29-23-20-24-30-46)58(64-60)45-27-21-19-22-28-45/h19-24,27-36,39-42H,7-18,25-26,37-38H2,1-6H3.
What are the key properties of 5-[4-ethoxy-5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(4-ethoxy-5-methylthiophen-2-yl)-2,3-diphenylquinoxaline?
5-[4-ethoxy-5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(4-ethoxy-5-methylthiophen-2-yl)-2,3-diphenylquinoxaline has a molecular weight of 951.40 g/mol, XLogP of 19.27, 23 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-ethoxy-5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(4-ethoxy-5-methylthiophen-2-yl)-2,3-diphenylquinoxaline is sourced from PubChem (CID 58500539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).