6-butyl-4,9-bis[2-(4-ethyloct-1-ynyl)thieno[3,2-b]thiophen-5-yl]-7-methyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline

C45H50N4S5 — CID 167359497

IUPAC6-butyl-4,9-bis[2-(4-ethyloct-1-ynyl)thieno[3,2-b]thiophen-5-yl]-7-methyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline
SMILESCCCCc1nc2c(-c3cc4sc(C#CCC(CC)CCCC)cc4s3)c3nsnc3c(-c3cc4sc(C#CCC(CC)CCCC)cc4s3)c2nc1C
InChIInChI=1S/C45H50N4S5/c1-7-12-17-29(10-4)19-15-21-31-24-34-36(50-31)26-38(52-34)40-42-43(47-33(23-14-9-3)28(6)46-42)41(45-44(40)48-54-49-45)39-27-37-35(53-39)25-32(51-37)22-16-20-30(11-5)18-13-8-2/h24-27,29-30H,7-14,17-20,23H2,1-6H3
InChIKeyGYMPNDQZHGZFRJ-UHFFFAOYSA-N
MW807.26 g/mol
LogP15.09
Rot. Bonds15

About 6-butyl-4,9-bis[2-(4-ethyloct-1-ynyl)thieno[3,2-b]thiophen-5-yl]-7-methyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline

6-butyl-4,9-bis[2-(4-ethyloct-1-ynyl)thieno[3,2-b]thiophen-5-yl]-7-methyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline (PubChem CID 167359497) has the molecular formula C45H50N4S5 and a molecular weight of 807.26 g/mol. Its IUPAC name is 6-butyl-4,9-bis[2-(4-ethyloct-1-ynyl)thieno[3,2-b]thiophen-5-yl]-7-methyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline.

Molecular Properties

Compound Name6-butyl-4,9-bis[2-(4-ethyloct-1-ynyl)thieno[3,2-b]thiophen-5-yl]-7-methyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline
PubChem CID167359497
Molecular FormulaC45H50N4S5
Molecular Weight807.26 g/mol
Exact Mass806.26
IUPAC Name6-butyl-4,9-bis[2-(4-ethyloct-1-ynyl)thieno[3,2-b]thiophen-5-yl]-7-methyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline
SMILESCCCCc1nc2c(-c3cc4sc(C#CCC(CC)CCCC)cc4s3)c3nsnc3c(-c3cc4sc(C#CCC(CC)CCCC)cc4s3)c2nc1C
InChIInChI=1S/C45H50N4S5/c1-7-12-17-29(10-4)19-15-21-31-24-34-36(50-31)26-38(52-34)40-42-43(47-33(23-14-9-3)28(6)46-42)41(45-44(40)48-54-49-45)39-27-37-35(53-39)25-32(51-37)22-16-20-30(11-5)18-13-8-2/h24-27,29-30H,7-14,17-20,23H2,1-6H3
InChIKeyGYMPNDQZHGZFRJ-UHFFFAOYSA-N
XLogP15.09
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500807.26
LogP ≤ 515.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 6-butyl-4,9-bis[2-(4-ethyloct-1-ynyl)thieno[3,2-b]thiophen-5-yl]-7-methyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-butyl-4,9-bis[2-(4-ethyloct-1-ynyl)thieno[3,2-b]thiophen-5-yl]-7-methyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline?
The IUPAC name of 6-butyl-4,9-bis[2-(4-ethyloct-1-ynyl)thieno[3,2-b]thiophen-5-yl]-7-methyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline (CID 167359497) is 6-butyl-4,9-bis[2-(4-ethyloct-1-ynyl)thieno[3,2-b]thiophen-5-yl]-7-methyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline.
What is the SMILES notation for 6-butyl-4,9-bis[2-(4-ethyloct-1-ynyl)thieno[3,2-b]thiophen-5-yl]-7-methyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline?
The canonical SMILES for 6-butyl-4,9-bis[2-(4-ethyloct-1-ynyl)thieno[3,2-b]thiophen-5-yl]-7-methyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline is CCCCc1nc2c(-c3cc4sc(C#CCC(CC)CCCC)cc4s3)c3nsnc3c(-c3cc4sc(C#CCC(CC)CCCC)cc4s3)c2nc1C.
What is the InChIKey of 6-butyl-4,9-bis[2-(4-ethyloct-1-ynyl)thieno[3,2-b]thiophen-5-yl]-7-methyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline?
The InChIKey is GYMPNDQZHGZFRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H50N4S5/c1-7-12-17-29(10-4)19-15-21-31-24-34-36(50-31)26-38(52-34)40-42-43(47-33(23-14-9-3)28(6)46-42)41(45-44(40)48-54-49-45)39-27-37-35(53-39)25-32(51-37)22-16-20-30(11-5)18-13-8-2/h24-27,29-30H,7-14,17-20,23H2,1-6H3.
What are the key properties of 6-butyl-4,9-bis[2-(4-ethyloct-1-ynyl)thieno[3,2-b]thiophen-5-yl]-7-methyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline?
6-butyl-4,9-bis[2-(4-ethyloct-1-ynyl)thieno[3,2-b]thiophen-5-yl]-7-methyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline has a molecular weight of 807.26 g/mol, XLogP of 15.09, 15 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butyl-4,9-bis[2-(4-ethyloct-1-ynyl)thieno[3,2-b]thiophen-5-yl]-7-methyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline is sourced from PubChem (CID 167359497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).