6,7-bis[5-(2-hexyldecyl)thiophen-2-yl]-4,9-dithiophen-2-yl-[1,2,5]thiadiazolo[3,4-g]quinoxaline

C56H76N4S5 — CID 166643342

IUPAC6,7-bis[5-(2-hexyldecyl)thiophen-2-yl]-4,9-dithiophen-2-yl-[1,2,5]thiadiazolo[3,4-g]quinoxaline
SMILESCCCCCCCCC(CCCCCC)Cc1ccc(-c2nc3c(-c4cccs4)c4nsnc4c(-c4cccs4)c3nc2-c2ccc(CC(CCCCCC)CCCCCCCC)s2)s1
InChIInChI=1S/C56H76N4S5/c1-5-9-13-17-19-23-29-41(27-21-15-11-7-3)39-43-33-35-47(63-43)51-52(48-36-34-44(64-48)40-42(28-22-16-12-8-4)30-24-20-18-14-10-6-2)58-54-50(46-32-26-38-62-46)56-55(59-65-60-56)49(53(54)57-51)45-31-25-37-61-45/h25-26,31-38,41-42H,5-24,27-30,39-40H2,1-4H3
InChIKeyZCVSUWBZYOJJQU-UHFFFAOYSA-N
MW965.59 g/mol
LogP20.31
Rot. Bonds32

About 6,7-bis[5-(2-hexyldecyl)thiophen-2-yl]-4,9-dithiophen-2-yl-[1,2,5]thiadiazolo[3,4-g]quinoxaline

6,7-bis[5-(2-hexyldecyl)thiophen-2-yl]-4,9-dithiophen-2-yl-[1,2,5]thiadiazolo[3,4-g]quinoxaline (PubChem CID 166643342) has the molecular formula C56H76N4S5 and a molecular weight of 965.59 g/mol. Its IUPAC name is 6,7-bis[5-(2-hexyldecyl)thiophen-2-yl]-4,9-dithiophen-2-yl-[1,2,5]thiadiazolo[3,4-g]quinoxaline.

Molecular Properties

Compound Name6,7-bis[5-(2-hexyldecyl)thiophen-2-yl]-4,9-dithiophen-2-yl-[1,2,5]thiadiazolo[3,4-g]quinoxaline
PubChem CID166643342
Molecular FormulaC56H76N4S5
Molecular Weight965.59 g/mol
Exact Mass964.47
IUPAC Name6,7-bis[5-(2-hexyldecyl)thiophen-2-yl]-4,9-dithiophen-2-yl-[1,2,5]thiadiazolo[3,4-g]quinoxaline
SMILESCCCCCCCCC(CCCCCC)Cc1ccc(-c2nc3c(-c4cccs4)c4nsnc4c(-c4cccs4)c3nc2-c2ccc(CC(CCCCCC)CCCCCCCC)s2)s1
InChIInChI=1S/C56H76N4S5/c1-5-9-13-17-19-23-29-41(27-21-15-11-7-3)39-43-33-35-47(63-43)51-52(48-36-34-44(64-48)40-42(28-22-16-12-8-4)30-24-20-18-14-10-6-2)58-54-50(46-32-26-38-62-46)56-55(59-65-60-56)49(53(54)57-51)45-31-25-37-61-45/h25-26,31-38,41-42H,5-24,27-30,39-40H2,1-4H3
InChIKeyZCVSUWBZYOJJQU-UHFFFAOYSA-N
XLogP20.31
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds32
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500965.59
LogP ≤ 520.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2,3-Dimethyl-5,8-dithien-2-ylquinoxaline
CID 58500697
4,9-Di(thiophen-2-yl)-[1,2,5]thiadiazolo[3,4-g]quinoxaline
CID 67384162
2,3-Didecyl-5-(5-methylselenophen-2-yl)-8-[5-[5-[5-(trifluoromethyl)selenophen-2-yl]thiophen-2-yl]thiophen-2-yl]quinoxaline
CID 58090514
5-[4-Dodecyl-5-(5-methylthiophen-2-yl)thiophen-2-yl]-8-[4-dodecyl-5-[5-(2,3,5,6-tetrafluoro-4-methylphenyl)thiophen-2-yl]thiophen-2-yl]-2,3-dithiophen-2-ylquinoxaline
CID 59718119
4,9-Bis[5-[4-(2-ethylhexyl)-2-fluorophenyl]thiophen-2-yl]-6,7-dimethyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline
CID 122679931
4,9-Bis[5-[4-(3-ethylheptyl)-2-fluorophenyl]thiophen-2-yl]-6,7-dimethyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline
CID 122679941
4,9-Bis[5-[4-(3-ethylheptyl)-2-fluorophenyl]thiophen-2-yl]-6,7-dithiophen-2-yl-[1,2,5]thiadiazolo[3,4-g]quinoxaline
CID 122679977
6,7-Diethyl-4,9-bis[5-[4-(3-ethylheptyl)-2-fluorophenyl]thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline
CID 122679978
6,7-Diethyl-4,9-bis[5-[4-(2-ethylhexyl)-2-fluorophenyl]thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline
CID 122679986
4,9-Bis[5-[4-(2-ethylheptyl)-2-fluorophenyl]thiophen-2-yl]-6,7-dithiophen-2-yl-[1,2,5]thiadiazolo[3,4-g]quinoxaline
CID 122679994
4,11-Bis[5-[4-(3-ethylheptyl)-2-fluorophenyl]thiophen-2-yl]-6,7,8,9-tetrahydro-[1,2,5]thiadiazolo[3,4-b]phenazine
CID 122680100
4,9-Bis[5-(2-fluoro-4-pentylphenyl)thiophen-2-yl]-6,7-dimethyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline
CID 134531199

Frequently Asked Questions

What is the IUPAC name of 6,7-bis[5-(2-hexyldecyl)thiophen-2-yl]-4,9-dithiophen-2-yl-[1,2,5]thiadiazolo[3,4-g]quinoxaline?
The IUPAC name of 6,7-bis[5-(2-hexyldecyl)thiophen-2-yl]-4,9-dithiophen-2-yl-[1,2,5]thiadiazolo[3,4-g]quinoxaline (CID 166643342) is 6,7-bis[5-(2-hexyldecyl)thiophen-2-yl]-4,9-dithiophen-2-yl-[1,2,5]thiadiazolo[3,4-g]quinoxaline.
What is the SMILES notation for 6,7-bis[5-(2-hexyldecyl)thiophen-2-yl]-4,9-dithiophen-2-yl-[1,2,5]thiadiazolo[3,4-g]quinoxaline?
The canonical SMILES for 6,7-bis[5-(2-hexyldecyl)thiophen-2-yl]-4,9-dithiophen-2-yl-[1,2,5]thiadiazolo[3,4-g]quinoxaline is CCCCCCCCC(CCCCCC)Cc1ccc(-c2nc3c(-c4cccs4)c4nsnc4c(-c4cccs4)c3nc2-c2ccc(CC(CCCCCC)CCCCCCCC)s2)s1.
What is the InChIKey of 6,7-bis[5-(2-hexyldecyl)thiophen-2-yl]-4,9-dithiophen-2-yl-[1,2,5]thiadiazolo[3,4-g]quinoxaline?
The InChIKey is ZCVSUWBZYOJJQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H76N4S5/c1-5-9-13-17-19-23-29-41(27-21-15-11-7-3)39-43-33-35-47(63-43)51-52(48-36-34-44(64-48)40-42(28-22-16-12-8-4)30-24-20-18-14-10-6-2)58-54-50(46-32-26-38-62-46)56-55(59-65-60-56)49(53(54)57-51)45-31-25-37-61-45/h25-26,31-38,41-42H,5-24,27-30,39-40H2,1-4H3.
What are the key properties of 6,7-bis[5-(2-hexyldecyl)thiophen-2-yl]-4,9-dithiophen-2-yl-[1,2,5]thiadiazolo[3,4-g]quinoxaline?
6,7-bis[5-(2-hexyldecyl)thiophen-2-yl]-4,9-dithiophen-2-yl-[1,2,5]thiadiazolo[3,4-g]quinoxaline has a molecular weight of 965.59 g/mol, XLogP of 20.31, 32 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-bis[5-(2-hexyldecyl)thiophen-2-yl]-4,9-dithiophen-2-yl-[1,2,5]thiadiazolo[3,4-g]quinoxaline is sourced from PubChem (CID 166643342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).