4,9-bis[5-[4-(2-ethylheptyl)-2-fluorophenyl]thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline

C46H50F2N4S3 — CID 134531207

IUPAC4,9-bis[5-[4-(2-ethylheptyl)-2-fluorophenyl]thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline
SMILESCCCCCC(CC)Cc1ccc(-c2ccc(-c3c4nccnc4c(-c4ccc(-c5ccc(CC(CC)CCCCC)cc5F)s4)c4nsnc34)s2)c(F)c1
InChIInChI=1S/C46H50F2N4S3/c1-5-9-11-13-29(7-3)25-31-15-17-33(35(47)27-31)37-19-21-39(53-37)41-43-44(50-24-23-49-43)42(46-45(41)51-55-52-46)40-22-20-38(54-40)34-18-16-32(28-36(34)48)26-30(8-4)14-12-10-6-2/h15-24,27-30H,5-14,25-26H2,1-4H3
InChIKeyGTJZQLJQWQGWBN-UHFFFAOYSA-N
MW793.13 g/mol
LogP15.00
Rot. Bonds18

About 4,9-bis[5-[4-(2-ethylheptyl)-2-fluorophenyl]thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline

4,9-bis[5-[4-(2-ethylheptyl)-2-fluorophenyl]thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline (PubChem CID 134531207) has the molecular formula C46H50F2N4S3 and a molecular weight of 793.13 g/mol. Its IUPAC name is 4,9-bis[5-[4-(2-ethylheptyl)-2-fluorophenyl]thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline.

Molecular Properties

Compound Name4,9-bis[5-[4-(2-ethylheptyl)-2-fluorophenyl]thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline
PubChem CID134531207
Molecular FormulaC46H50F2N4S3
Molecular Weight793.13 g/mol
Exact Mass792.32
IUPAC Name4,9-bis[5-[4-(2-ethylheptyl)-2-fluorophenyl]thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline
SMILESCCCCCC(CC)Cc1ccc(-c2ccc(-c3c4nccnc4c(-c4ccc(-c5ccc(CC(CC)CCCCC)cc5F)s4)c4nsnc34)s2)c(F)c1
InChIInChI=1S/C46H50F2N4S3/c1-5-9-11-13-29(7-3)25-31-15-17-33(35(47)27-31)37-19-21-39(53-37)41-43-44(50-24-23-49-43)42(46-45(41)51-55-52-46)40-22-20-38(54-40)34-18-16-32(28-36(34)48)26-30(8-4)14-12-10-6-2/h15-24,27-30H,5-14,25-26H2,1-4H3
InChIKeyGTJZQLJQWQGWBN-UHFFFAOYSA-N
XLogP15.00
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500793.13
LogP ≤ 515.00
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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Frequently Asked Questions

What is the IUPAC name of 4,9-bis[5-[4-(2-ethylheptyl)-2-fluorophenyl]thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline?
The IUPAC name of 4,9-bis[5-[4-(2-ethylheptyl)-2-fluorophenyl]thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline (CID 134531207) is 4,9-bis[5-[4-(2-ethylheptyl)-2-fluorophenyl]thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline.
What is the SMILES notation for 4,9-bis[5-[4-(2-ethylheptyl)-2-fluorophenyl]thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline?
The canonical SMILES for 4,9-bis[5-[4-(2-ethylheptyl)-2-fluorophenyl]thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline is CCCCCC(CC)Cc1ccc(-c2ccc(-c3c4nccnc4c(-c4ccc(-c5ccc(CC(CC)CCCCC)cc5F)s4)c4nsnc34)s2)c(F)c1.
What is the InChIKey of 4,9-bis[5-[4-(2-ethylheptyl)-2-fluorophenyl]thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline?
The InChIKey is GTJZQLJQWQGWBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H50F2N4S3/c1-5-9-11-13-29(7-3)25-31-15-17-33(35(47)27-31)37-19-21-39(53-37)41-43-44(50-24-23-49-43)42(46-45(41)51-55-52-46)40-22-20-38(54-40)34-18-16-32(28-36(34)48)26-30(8-4)14-12-10-6-2/h15-24,27-30H,5-14,25-26H2,1-4H3.
What are the key properties of 4,9-bis[5-[4-(2-ethylheptyl)-2-fluorophenyl]thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline?
4,9-bis[5-[4-(2-ethylheptyl)-2-fluorophenyl]thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline has a molecular weight of 793.13 g/mol, XLogP of 15.00, 18 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,9-bis[5-[4-(2-ethylheptyl)-2-fluorophenyl]thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline is sourced from PubChem (CID 134531207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).