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

C44H46Br2N4O8S3 — CID 87386141

IUPAC6,7-bis[4-[2-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]ethoxy]phenyl]-4,9-dithiophen-2-yl-[1,2,5]thiadiazolo[3,4-g]quinoxaline
SMILESBrCCOCCOCCOCCOc1ccc(-c2nc3c(-c4cccs4)c4nsnc4c(-c4cccs4)c3nc2-c2ccc(OCCOCCOCCOCCBr)cc2)cc1
InChIInChI=1S/C44H46Br2N4O8S3/c45-13-15-51-17-19-53-21-23-55-25-27-57-33-9-5-31(6-10-33)39-40(32-7-11-34(12-8-32)58-28-26-56-24-22-54-20-18-52-16-14-46)48-42-38(36-4-2-30-60-36)44-43(49-61-50-44)37(41(42)47-39)35-3-1-29-59-35/h1-12,29-30H,13-28H2
InChIKeyGLAFUDSULGLSMN-UHFFFAOYSA-N
MW1014.88 g/mol
LogP10.07
Rot. Bonds28

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

6,7-bis[4-[2-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]ethoxy]phenyl]-4,9-dithiophen-2-yl-[1,2,5]thiadiazolo[3,4-g]quinoxaline (PubChem CID 87386141) has the molecular formula C44H46Br2N4O8S3 and a molecular weight of 1014.88 g/mol. Its IUPAC name is 6,7-bis[4-[2-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]ethoxy]phenyl]-4,9-dithiophen-2-yl-[1,2,5]thiadiazolo[3,4-g]quinoxaline.

Molecular Properties

Compound Name6,7-bis[4-[2-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]ethoxy]phenyl]-4,9-dithiophen-2-yl-[1,2,5]thiadiazolo[3,4-g]quinoxaline
PubChem CID87386141
Molecular FormulaC44H46Br2N4O8S3
Molecular Weight1014.88 g/mol
Exact Mass1012.08
IUPAC Name6,7-bis[4-[2-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]ethoxy]phenyl]-4,9-dithiophen-2-yl-[1,2,5]thiadiazolo[3,4-g]quinoxaline
SMILESBrCCOCCOCCOCCOc1ccc(-c2nc3c(-c4cccs4)c4nsnc4c(-c4cccs4)c3nc2-c2ccc(OCCOCCOCCOCCBr)cc2)cc1
InChIInChI=1S/C44H46Br2N4O8S3/c45-13-15-51-17-19-53-21-23-55-25-27-57-33-9-5-31(6-10-33)39-40(32-7-11-34(12-8-32)58-28-26-56-24-22-54-20-18-52-16-14-46)48-42-38(36-4-2-30-60-36)44-43(49-61-50-44)37(41(42)47-39)35-3-1-29-59-35/h1-12,29-30H,13-28H2
InChIKeyGLAFUDSULGLSMN-UHFFFAOYSA-N
XLogP10.07
TPSA125.40 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds28
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001014.88
LogP ≤ 510.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 6,7-bis[4-[2-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]ethoxy]phenyl]-4,9-dithiophen-2-yl-[1,2,5]thiadiazolo[3,4-g]quinoxaline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,7-bis[4-[2-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]ethoxy]phenyl]-4,9-dithiophen-2-yl-[1,2,5]thiadiazolo[3,4-g]quinoxaline?
The IUPAC name of 6,7-bis[4-[2-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]ethoxy]phenyl]-4,9-dithiophen-2-yl-[1,2,5]thiadiazolo[3,4-g]quinoxaline (CID 87386141) is 6,7-bis[4-[2-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]ethoxy]phenyl]-4,9-dithiophen-2-yl-[1,2,5]thiadiazolo[3,4-g]quinoxaline.
What is the SMILES notation for 6,7-bis[4-[2-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]ethoxy]phenyl]-4,9-dithiophen-2-yl-[1,2,5]thiadiazolo[3,4-g]quinoxaline?
The canonical SMILES for 6,7-bis[4-[2-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]ethoxy]phenyl]-4,9-dithiophen-2-yl-[1,2,5]thiadiazolo[3,4-g]quinoxaline is BrCCOCCOCCOCCOc1ccc(-c2nc3c(-c4cccs4)c4nsnc4c(-c4cccs4)c3nc2-c2ccc(OCCOCCOCCOCCBr)cc2)cc1.
What is the InChIKey of 6,7-bis[4-[2-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]ethoxy]phenyl]-4,9-dithiophen-2-yl-[1,2,5]thiadiazolo[3,4-g]quinoxaline?
The InChIKey is GLAFUDSULGLSMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H46Br2N4O8S3/c45-13-15-51-17-19-53-21-23-55-25-27-57-33-9-5-31(6-10-33)39-40(32-7-11-34(12-8-32)58-28-26-56-24-22-54-20-18-52-16-14-46)48-42-38(36-4-2-30-60-36)44-43(49-61-50-44)37(41(42)47-39)35-3-1-29-59-35/h1-12,29-30H,13-28H2.
What are the key properties of 6,7-bis[4-[2-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]ethoxy]phenyl]-4,9-dithiophen-2-yl-[1,2,5]thiadiazolo[3,4-g]quinoxaline?
6,7-bis[4-[2-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]ethoxy]phenyl]-4,9-dithiophen-2-yl-[1,2,5]thiadiazolo[3,4-g]quinoxaline has a molecular weight of 1014.88 g/mol, XLogP of 10.07, 28 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-bis[4-[2-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]ethoxy]phenyl]-4,9-dithiophen-2-yl-[1,2,5]thiadiazolo[3,4-g]quinoxaline is sourced from PubChem (CID 87386141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).