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

C44H46Br2N4O2S3 — CID 102251374

IUPAC4,9-bis(5-bromothiophen-2-yl)-6,7-bis[4-(2-ethylhexoxy)phenyl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline
SMILESCCCCC(CC)COc1ccc(-c2nc3c(-c4ccc(Br)s4)c4nsnc4c(-c4ccc(Br)s4)c3nc2-c2ccc(OCC(CC)CCCC)cc2)cc1
InChIInChI=1S/C44H46Br2N4O2S3/c1-5-9-11-27(7-3)25-51-31-17-13-29(14-18-31)39-40(30-15-19-32(20-16-30)52-26-28(8-4)12-10-6-2)48-42-38(34-22-24-36(46)54-34)44-43(49-55-50-44)37(41(42)47-39)33-21-23-35(45)53-33/h13-24,27-28H,5-12,25-26H2,1-4H3
InChIKeyQSXHHWAGXVQXNB-UHFFFAOYSA-N
MW918.89 g/mol
LogP15.14
Rot. Bonds18

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

4,9-bis(5-bromothiophen-2-yl)-6,7-bis[4-(2-ethylhexoxy)phenyl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline (PubChem CID 102251374) has the molecular formula C44H46Br2N4O2S3 and a molecular weight of 918.89 g/mol. Its IUPAC name is 4,9-bis(5-bromothiophen-2-yl)-6,7-bis[4-(2-ethylhexoxy)phenyl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline.

Molecular Properties

Compound Name4,9-bis(5-bromothiophen-2-yl)-6,7-bis[4-(2-ethylhexoxy)phenyl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline
PubChem CID102251374
Molecular FormulaC44H46Br2N4O2S3
Molecular Weight918.89 g/mol
Exact Mass916.11
IUPAC Name4,9-bis(5-bromothiophen-2-yl)-6,7-bis[4-(2-ethylhexoxy)phenyl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline
SMILESCCCCC(CC)COc1ccc(-c2nc3c(-c4ccc(Br)s4)c4nsnc4c(-c4ccc(Br)s4)c3nc2-c2ccc(OCC(CC)CCCC)cc2)cc1
InChIInChI=1S/C44H46Br2N4O2S3/c1-5-9-11-27(7-3)25-51-31-17-13-29(14-18-31)39-40(30-15-19-32(20-16-30)52-26-28(8-4)12-10-6-2)48-42-38(34-22-24-36(46)54-34)44-43(49-55-50-44)37(41(42)47-39)33-21-23-35(45)53-33/h13-24,27-28H,5-12,25-26H2,1-4H3
InChIKeyQSXHHWAGXVQXNB-UHFFFAOYSA-N
XLogP15.14
TPSA70.02 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500918.89
LogP ≤ 515.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4,9-bis(5-bromothiophen-2-yl)-6,7-bis[4-(2-ethylhexoxy)phenyl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline?
The IUPAC name of 4,9-bis(5-bromothiophen-2-yl)-6,7-bis[4-(2-ethylhexoxy)phenyl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline (CID 102251374) is 4,9-bis(5-bromothiophen-2-yl)-6,7-bis[4-(2-ethylhexoxy)phenyl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline.
What is the SMILES notation for 4,9-bis(5-bromothiophen-2-yl)-6,7-bis[4-(2-ethylhexoxy)phenyl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline?
The canonical SMILES for 4,9-bis(5-bromothiophen-2-yl)-6,7-bis[4-(2-ethylhexoxy)phenyl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline is CCCCC(CC)COc1ccc(-c2nc3c(-c4ccc(Br)s4)c4nsnc4c(-c4ccc(Br)s4)c3nc2-c2ccc(OCC(CC)CCCC)cc2)cc1.
What is the InChIKey of 4,9-bis(5-bromothiophen-2-yl)-6,7-bis[4-(2-ethylhexoxy)phenyl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline?
The InChIKey is QSXHHWAGXVQXNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H46Br2N4O2S3/c1-5-9-11-27(7-3)25-51-31-17-13-29(14-18-31)39-40(30-15-19-32(20-16-30)52-26-28(8-4)12-10-6-2)48-42-38(34-22-24-36(46)54-34)44-43(49-55-50-44)37(41(42)47-39)33-21-23-35(45)53-33/h13-24,27-28H,5-12,25-26H2,1-4H3.
What are the key properties of 4,9-bis(5-bromothiophen-2-yl)-6,7-bis[4-(2-ethylhexoxy)phenyl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline?
4,9-bis(5-bromothiophen-2-yl)-6,7-bis[4-(2-ethylhexoxy)phenyl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline has a molecular weight of 918.89 g/mol, XLogP of 15.14, 18 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4,9-bis(5-bromothiophen-2-yl)-6,7-bis[4-(2-ethylhexoxy)phenyl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline is sourced from PubChem (CID 102251374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).