4,7-bis[4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]-2,1,3-benzothiadiazole

C36H48N2O10S — CID 166983283

IUPAC4,7-bis[4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]-2,1,3-benzothiadiazole
SMILESCOCCOCCOCCOCCOc1ccc(-c2ccc(-c3ccc(OCCOCCOCCOCCOC)cc3)c3nsnc23)cc1
InChIInChI=1S/C36H48N2O10S/c1-39-13-15-41-17-19-43-21-23-45-25-27-47-31-7-3-29(4-8-31)33-11-12-34(36-35(33)37-49-38-36)30-5-9-32(10-6-30)48-28-26-46-24-22-44-20-18-42-16-14-40-2/h3-12H,13-28H2,1-2H3
InChIKeyGGUMLKZBCYRGLU-UHFFFAOYSA-N
MW700.85 g/mol
LogP5.18
Rot. Bonds28

About 4,7-bis[4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]-2,1,3-benzothiadiazole

4,7-bis[4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]-2,1,3-benzothiadiazole (PubChem CID 166983283) has the molecular formula C36H48N2O10S and a molecular weight of 700.85 g/mol. Its IUPAC name is 4,7-bis[4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name4,7-bis[4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]-2,1,3-benzothiadiazole
PubChem CID166983283
Molecular FormulaC36H48N2O10S
Molecular Weight700.85 g/mol
Exact Mass700.30
IUPAC Name4,7-bis[4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]-2,1,3-benzothiadiazole
SMILESCOCCOCCOCCOCCOc1ccc(-c2ccc(-c3ccc(OCCOCCOCCOCCOC)cc3)c3nsnc23)cc1
InChIInChI=1S/C36H48N2O10S/c1-39-13-15-41-17-19-43-21-23-45-25-27-47-31-7-3-29(4-8-31)33-11-12-34(36-35(33)37-49-38-36)30-5-9-32(10-6-30)48-28-26-46-24-22-44-20-18-42-16-14-40-2/h3-12H,13-28H2,1-2H3
InChIKeyGGUMLKZBCYRGLU-UHFFFAOYSA-N
XLogP5.18
TPSA118.08 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds28
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500700.85
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-4-[1,2,2-tris[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethenyl]benzene
CID 102529965
4-[5-[2-(2-methoxyethoxy)ethoxy]thiophen-2-yl]-7-thiophen-2-yl-2,1,3-benzothiadiazole
CID 118150181
3-[4-(2-methoxyethoxy)phenyl]-2-methylpyridine
CID 90168005
1-(2-methoxyethoxy)-4-phenylbenzene
CID 20582782
ethane;2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxybenzene
CID 154643071
4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]benzonitrile
CID 177395107
4-[2-(2-methoxyethoxy)ethoxy]benzonitrile
CID 43289507
4-[7-[9,9-bis(hex-5-enyl)-7-(4-methoxyphenyl)fluoren-2-yl]-9,9-bis(2-methoxyethoxymethyl)fluoren-2-yl]-7-(4-methoxyphenyl)-2,1,3-benzothiadiazole
CID 59984064
1-[2-(2-methoxyethoxy)ethoxy]-3-[2-(4-methylphenoxy)ethoxy]benzene
CID 134579491
1-methyl-4-[2-[2-(4-methylphenoxy)ethoxy]ethoxy]benzene
CID 22218704
1-chloro-4-[4-[4-(2-methoxyethoxy)phenyl]phenyl]benzene
CID 71108634
[4-[2-(2-methoxyethoxy)ethoxy]phenyl]methanedithiol
CID 59102227

Frequently Asked Questions

What is the IUPAC name of 4,7-bis[4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]-2,1,3-benzothiadiazole?
The IUPAC name of 4,7-bis[4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]-2,1,3-benzothiadiazole (CID 166983283) is 4,7-bis[4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]-2,1,3-benzothiadiazole.
What is the SMILES notation for 4,7-bis[4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]-2,1,3-benzothiadiazole?
The canonical SMILES for 4,7-bis[4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]-2,1,3-benzothiadiazole is COCCOCCOCCOCCOc1ccc(-c2ccc(-c3ccc(OCCOCCOCCOCCOC)cc3)c3nsnc23)cc1.
What is the InChIKey of 4,7-bis[4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]-2,1,3-benzothiadiazole?
The InChIKey is GGUMLKZBCYRGLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H48N2O10S/c1-39-13-15-41-17-19-43-21-23-45-25-27-47-31-7-3-29(4-8-31)33-11-12-34(36-35(33)37-49-38-36)30-5-9-32(10-6-30)48-28-26-46-24-22-44-20-18-42-16-14-40-2/h3-12H,13-28H2,1-2H3.
What are the key properties of 4,7-bis[4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]-2,1,3-benzothiadiazole?
4,7-bis[4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]-2,1,3-benzothiadiazole has a molecular weight of 700.85 g/mol, XLogP of 5.18, 28 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-bis[4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]-2,1,3-benzothiadiazole is sourced from PubChem (CID 166983283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).