6,7-diethyl-4,9-bis[4-[4-(2-ethylheptyl)-2-fluorophenyl]phenyl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline

C54H62F2N4S — CID 122680084

IUPAC6,7-diethyl-4,9-bis[4-[4-(2-ethylheptyl)-2-fluorophenyl]phenyl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline
SMILESCCCCCC(CC)Cc1ccc(-c2ccc(-c3c4nsnc4c(-c4ccc(-c5ccc(CC(CC)CCCCC)cc5F)cc4)c4nc(CC)c(CC)nc34)cc2)c(F)c1
InChIInChI=1S/C54H62F2N4S/c1-7-13-15-17-35(9-3)31-37-19-29-43(45(55)33-37)39-21-25-41(26-22-39)49-51-52(58-48(12-6)47(11-5)57-51)50(54-53(49)59-61-60-54)42-27-23-40(24-28-42)44-30-20-38(34-46(44)56)32-36(10-4)18-16-14-8-2/h19-30,33-36H,7-18,31-32H2,1-6H3
InChIKeyQMKCOXVVJGRWJH-UHFFFAOYSA-N
MW837.18 g/mol
LogP16.00
Rot. Bonds20

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

6,7-diethyl-4,9-bis[4-[4-(2-ethylheptyl)-2-fluorophenyl]phenyl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline (PubChem CID 122680084) has the molecular formula C54H62F2N4S and a molecular weight of 837.18 g/mol. Its IUPAC name is 6,7-diethyl-4,9-bis[4-[4-(2-ethylheptyl)-2-fluorophenyl]phenyl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline.

Molecular Properties

Compound Name6,7-diethyl-4,9-bis[4-[4-(2-ethylheptyl)-2-fluorophenyl]phenyl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline
PubChem CID122680084
Molecular FormulaC54H62F2N4S
Molecular Weight837.18 g/mol
Exact Mass836.47
IUPAC Name6,7-diethyl-4,9-bis[4-[4-(2-ethylheptyl)-2-fluorophenyl]phenyl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline
SMILESCCCCCC(CC)Cc1ccc(-c2ccc(-c3c4nsnc4c(-c4ccc(-c5ccc(CC(CC)CCCCC)cc5F)cc4)c4nc(CC)c(CC)nc34)cc2)c(F)c1
InChIInChI=1S/C54H62F2N4S/c1-7-13-15-17-35(9-3)31-37-19-29-43(45(55)33-37)39-21-25-41(26-22-39)49-51-52(58-48(12-6)47(11-5)57-51)50(54-53(49)59-61-60-54)42-27-23-40(24-28-42)44-30-20-38(34-46(44)56)32-36(10-4)18-16-14-8-2/h19-30,33-36H,7-18,31-32H2,1-6H3
InChIKeyQMKCOXVVJGRWJH-UHFFFAOYSA-N
XLogP16.00
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500837.18
LogP ≤ 516.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6,7-diethyl-4,9-bis[4-[4-(2-ethylheptyl)-2-fluorophenyl]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

Related Compounds

4,9-bis[4-[4-(3-ethylheptyl)-2-fluorophenyl]phenyl]-6,7-dimethyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline
CID 167359500
2,8-bis[5-[4-(2-ethylhexyl)-2-fluorophenyl]thiophen-2-yl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene
CID 138651477
4,7-bis[7-(2-ethylhexyl)-9,9-dimethylfluoren-2-yl]-2,1,3-benzothiadiazole
CID 167359455
4-[4-[5-[4-(3-ethylheptyl)-2-fluorophenyl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]aniline
CID 146533190
[4-(2-ethylheptyl)-2-fluorophenyl]boronic acid
CID 140945997
1,2,3,4,5,6-hexakis[4-(2-ethylhexyl)phenyl]benzene
CID 131637875
4,7-bis[4-[4-(2-ethylhexyl)naphthalen-1-yl]phenyl]-2,1,3-benzothiadiazole
CID 139386504
(E)-3-[4-[4-[3,5-bis(2-ethylhexyl)phenyl]-2,1,3-benzothiadiazol-7-yl]phenyl]-2-cyanoprop-2-enoic acid
CID 155033054
4-butyl-2-fluoro-1-[4-[2-(4-pentylphenyl)ethyl]phenyl]benzene
CID 19906913
2-fluoro-1-(4-heptylphenyl)-4-[2-(4-pentylphenyl)ethyl]benzene
CID 19906944
5-chloro-4,7-bis[4-(2-octyldodecyl)thiophen-2-yl]-2,1,3-benzothiadiazole
CID 140839382
5-chloro-7-[4-(2-ethylhexyl)thiophen-2-yl]-4-thiophen-2-yl-2,1,3-benzothiadiazole
CID 137481361

Frequently Asked Questions

What is the IUPAC name of 6,7-diethyl-4,9-bis[4-[4-(2-ethylheptyl)-2-fluorophenyl]phenyl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline?
The IUPAC name of 6,7-diethyl-4,9-bis[4-[4-(2-ethylheptyl)-2-fluorophenyl]phenyl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline (CID 122680084) is 6,7-diethyl-4,9-bis[4-[4-(2-ethylheptyl)-2-fluorophenyl]phenyl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline.
What is the SMILES notation for 6,7-diethyl-4,9-bis[4-[4-(2-ethylheptyl)-2-fluorophenyl]phenyl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline?
The canonical SMILES for 6,7-diethyl-4,9-bis[4-[4-(2-ethylheptyl)-2-fluorophenyl]phenyl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline is CCCCCC(CC)Cc1ccc(-c2ccc(-c3c4nsnc4c(-c4ccc(-c5ccc(CC(CC)CCCCC)cc5F)cc4)c4nc(CC)c(CC)nc34)cc2)c(F)c1.
What is the InChIKey of 6,7-diethyl-4,9-bis[4-[4-(2-ethylheptyl)-2-fluorophenyl]phenyl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline?
The InChIKey is QMKCOXVVJGRWJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H62F2N4S/c1-7-13-15-17-35(9-3)31-37-19-29-43(45(55)33-37)39-21-25-41(26-22-39)49-51-52(58-48(12-6)47(11-5)57-51)50(54-53(49)59-61-60-54)42-27-23-40(24-28-42)44-30-20-38(34-46(44)56)32-36(10-4)18-16-14-8-2/h19-30,33-36H,7-18,31-32H2,1-6H3.
What are the key properties of 6,7-diethyl-4,9-bis[4-[4-(2-ethylheptyl)-2-fluorophenyl]phenyl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline?
6,7-diethyl-4,9-bis[4-[4-(2-ethylheptyl)-2-fluorophenyl]phenyl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline has a molecular weight of 837.18 g/mol, XLogP of 16.00, 20 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-diethyl-4,9-bis[4-[4-(2-ethylheptyl)-2-fluorophenyl]phenyl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline is sourced from PubChem (CID 122680084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).