4,9-dibromo-6,7-bis[4-(3-bromopropoxy)phenyl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline

C26H20Br4N4O2S — CID 67402937

IUPAC4,9-dibromo-6,7-bis[4-(3-bromopropoxy)phenyl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline
SMILESBrCCCOc1ccc(-c2nc3c(Br)c4nsnc4c(Br)c3nc2-c2ccc(OCCCBr)cc2)cc1
InChIInChI=1S/C26H20Br4N4O2S/c27-11-1-13-35-17-7-3-15(4-8-17)21-22(16-5-9-18(10-6-16)36-14-2-12-28)32-24-20(30)26-25(33-37-34-26)19(29)23(24)31-21/h3-10H,1-2,11-14H2
InChIKeyMEFYXBRPCAFWBJ-UHFFFAOYSA-N
MW772.15 g/mol
LogP8.82
Rot. Bonds10

About 4,9-dibromo-6,7-bis[4-(3-bromopropoxy)phenyl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline

4,9-dibromo-6,7-bis[4-(3-bromopropoxy)phenyl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline (PubChem CID 67402937) has the molecular formula C26H20Br4N4O2S and a molecular weight of 772.15 g/mol. Its IUPAC name is 4,9-dibromo-6,7-bis[4-(3-bromopropoxy)phenyl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline.

Molecular Properties

Compound Name4,9-dibromo-6,7-bis[4-(3-bromopropoxy)phenyl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline
PubChem CID67402937
Molecular FormulaC26H20Br4N4O2S
Molecular Weight772.15 g/mol
Exact Mass767.80
IUPAC Name4,9-dibromo-6,7-bis[4-(3-bromopropoxy)phenyl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline
SMILESBrCCCOc1ccc(-c2nc3c(Br)c4nsnc4c(Br)c3nc2-c2ccc(OCCCBr)cc2)cc1
InChIInChI=1S/C26H20Br4N4O2S/c27-11-1-13-35-17-7-3-15(4-8-17)21-22(16-5-9-18(10-6-16)36-14-2-12-28)32-24-20(30)26-25(33-37-34-26)19(29)23(24)31-21/h3-10H,1-2,11-14H2
InChIKeyMEFYXBRPCAFWBJ-UHFFFAOYSA-N
XLogP8.82
TPSA70.02 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.15
LogP ≤ 58.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4,9-dibromo-6,7-bis[4-(3-bromopropoxy)phenyl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline with MolForge

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Related Compounds

4,9-dibromo-6,7-bis[4-(4-butoxyphenyl)phenyl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline
CID 102457718
5,8-dibromo-2,3-bis(4-hexoxyphenyl)quinoxaline
CID 59718125
4-[5-[6,7-bis[4-[2-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]ethoxy]phenyl]-9-methyl-[1,2,5]thiadiazolo[3,4-g]quinoxalin-4-yl]thiophen-2-yl]-6,7-bis[4-[2-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]ethoxy]phenyl]-9-(5-methylthiophen-2-yl)-[1,2,5]thiadiazolo[3,4-g]quinoxaline
CID 89296668
5,8-dibromo-2-(4-butoxyphenyl)-3-(4-butylphenyl)quinoxaline
CID 71294579
5,6-dibromo-2,3-bis(4-octoxyphenyl)quinoxaline
CID 174756097
4-[4-(3-bromopropoxy)phenyl]dithiole-3-thione
CID 142613426
CID 147476993
CID 147476993
1-(20-bromoicosoxy)-4-methoxybenzene
CID 15444591
1-(9-bromononoxy)-4-methylbenzene
CID 105343245
1-(11-bromoundecoxy)-4-methylbenzene
CID 67541191
1-(5-bromopentoxy)-4-(4-hexoxyphenyl)benzene
CID 102394345
5,8-bis(5-bromo-4-hexadecylthiophen-2-yl)-2,3-bis(4-octoxyphenyl)quinoxaline
CID 102130923

Frequently Asked Questions

What is the IUPAC name of 4,9-dibromo-6,7-bis[4-(3-bromopropoxy)phenyl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline?
The IUPAC name of 4,9-dibromo-6,7-bis[4-(3-bromopropoxy)phenyl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline (CID 67402937) is 4,9-dibromo-6,7-bis[4-(3-bromopropoxy)phenyl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline.
What is the SMILES notation for 4,9-dibromo-6,7-bis[4-(3-bromopropoxy)phenyl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline?
The canonical SMILES for 4,9-dibromo-6,7-bis[4-(3-bromopropoxy)phenyl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline is BrCCCOc1ccc(-c2nc3c(Br)c4nsnc4c(Br)c3nc2-c2ccc(OCCCBr)cc2)cc1.
What is the InChIKey of 4,9-dibromo-6,7-bis[4-(3-bromopropoxy)phenyl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline?
The InChIKey is MEFYXBRPCAFWBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20Br4N4O2S/c27-11-1-13-35-17-7-3-15(4-8-17)21-22(16-5-9-18(10-6-16)36-14-2-12-28)32-24-20(30)26-25(33-37-34-26)19(29)23(24)31-21/h3-10H,1-2,11-14H2.
What are the key properties of 4,9-dibromo-6,7-bis[4-(3-bromopropoxy)phenyl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline?
4,9-dibromo-6,7-bis[4-(3-bromopropoxy)phenyl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline has a molecular weight of 772.15 g/mol, XLogP of 8.82, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,9-dibromo-6,7-bis[4-(3-bromopropoxy)phenyl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline is sourced from PubChem (CID 67402937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).