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

C40H34Br2N4O2S — CID 102457718

IUPAC4,9-dibromo-6,7-bis[4-(4-butoxyphenyl)phenyl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline
SMILESCCCCOc1ccc(-c2ccc(-c3nc4c(Br)c5nsnc5c(Br)c4nc3-c3ccc(-c4ccc(OCCCC)cc4)cc3)cc2)cc1
InChIInChI=1S/C40H34Br2N4O2S/c1-3-5-23-47-31-19-15-27(16-20-31)25-7-11-29(12-8-25)35-36(44-38-34(42)40-39(45-49-46-40)33(41)37(38)43-35)30-13-9-26(10-14-30)28-17-21-32(22-18-28)48-24-6-4-2/h7-22H,3-6,23-24H2,1-2H3
InChIKeyMVRJACJOWSAGAR-UHFFFAOYSA-N
MW794.61 g/mol
LogP12.19
Rot. Bonds12

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

4,9-dibromo-6,7-bis[4-(4-butoxyphenyl)phenyl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline (PubChem CID 102457718) has the molecular formula C40H34Br2N4O2S and a molecular weight of 794.61 g/mol. Its IUPAC name is 4,9-dibromo-6,7-bis[4-(4-butoxyphenyl)phenyl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline.

Molecular Properties

Compound Name4,9-dibromo-6,7-bis[4-(4-butoxyphenyl)phenyl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline
PubChem CID102457718
Molecular FormulaC40H34Br2N4O2S
Molecular Weight794.61 g/mol
Exact Mass792.08
IUPAC Name4,9-dibromo-6,7-bis[4-(4-butoxyphenyl)phenyl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline
SMILESCCCCOc1ccc(-c2ccc(-c3nc4c(Br)c5nsnc5c(Br)c4nc3-c3ccc(-c4ccc(OCCCC)cc4)cc3)cc2)cc1
InChIInChI=1S/C40H34Br2N4O2S/c1-3-5-23-47-31-19-15-27(16-20-31)25-7-11-29(12-8-25)35-36(44-38-34(42)40-39(45-49-46-40)33(41)37(38)43-35)30-13-9-26(10-14-30)28-17-21-32(22-18-28)48-24-6-4-2/h7-22H,3-6,23-24H2,1-2H3
InChIKeyMVRJACJOWSAGAR-UHFFFAOYSA-N
XLogP12.19
TPSA70.02 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500794.61
LogP ≤ 512.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4,9-dibromo-6,7-bis[4-(3-bromopropoxy)phenyl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline
CID 67402937
5,8-dibromo-2,3-bis(4-hexoxyphenyl)quinoxaline
CID 59718125
5,8-dibromo-2-(4-butoxyphenyl)-3-(4-butylphenyl)quinoxaline
CID 71294579
5,6-dibromo-2,3-bis(4-octoxyphenyl)quinoxaline
CID 174756097
1-heptoxy-4-(4-heptoxyphenyl)benzene
CID 53405189
1-hexadecoxy-4-(4-hexadecoxyphenyl)benzene
CID 100970451
5,8-bis(5-bromo-4-hexadecylthiophen-2-yl)-2,3-bis(4-octoxyphenyl)quinoxaline
CID 102130923
2,3-bis[4-(2-ethylhexoxy)phenyl]-5,7-dimethylthieno[3,4-b]pyrazine
CID 102046385
4,7-bis[4-(4-octoxy-N-(4-octoxyphenyl)anilino)phenyl]-2,1,3-benzothiadiazole-5,6-diamine
CID 176550817
1-(5-bromopentoxy)-4-(4-hexoxyphenyl)benzene
CID 102394345
5,7-dibromo-2,3-bis(3-octoxyphenyl)thieno[3,4-b]pyrazine
CID 142727421
1,4-bis(4-hexoxyphenyl)pyrrolo[3,4-c]pyrrole-3,6-dione
CID 162196378

Frequently Asked Questions

What is the IUPAC name of 4,9-dibromo-6,7-bis[4-(4-butoxyphenyl)phenyl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline?
The IUPAC name of 4,9-dibromo-6,7-bis[4-(4-butoxyphenyl)phenyl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline (CID 102457718) is 4,9-dibromo-6,7-bis[4-(4-butoxyphenyl)phenyl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline.
What is the SMILES notation for 4,9-dibromo-6,7-bis[4-(4-butoxyphenyl)phenyl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline?
The canonical SMILES for 4,9-dibromo-6,7-bis[4-(4-butoxyphenyl)phenyl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline is CCCCOc1ccc(-c2ccc(-c3nc4c(Br)c5nsnc5c(Br)c4nc3-c3ccc(-c4ccc(OCCCC)cc4)cc3)cc2)cc1.
What is the InChIKey of 4,9-dibromo-6,7-bis[4-(4-butoxyphenyl)phenyl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline?
The InChIKey is MVRJACJOWSAGAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H34Br2N4O2S/c1-3-5-23-47-31-19-15-27(16-20-31)25-7-11-29(12-8-25)35-36(44-38-34(42)40-39(45-49-46-40)33(41)37(38)43-35)30-13-9-26(10-14-30)28-17-21-32(22-18-28)48-24-6-4-2/h7-22H,3-6,23-24H2,1-2H3.
What are the key properties of 4,9-dibromo-6,7-bis[4-(4-butoxyphenyl)phenyl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline?
4,9-dibromo-6,7-bis[4-(4-butoxyphenyl)phenyl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline has a molecular weight of 794.61 g/mol, XLogP of 12.19, 12 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-(4-butoxyphenyl)phenyl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline is sourced from PubChem (CID 102457718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).