4,9-bis[5-[4-(2-ethylhexyl)-2-fluorophenyl]thiophen-2-yl]-6,7-dimethyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline

C46H50F2N4S3 — CID 122679931

IUPAC4,9-bis[5-[4-(2-ethylhexyl)-2-fluorophenyl]thiophen-2-yl]-6,7-dimethyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline
SMILESCCCCC(CC)Cc1ccc(-c2ccc(-c3c4nsnc4c(-c4ccc(-c5ccc(CC(CC)CCCC)cc5F)s4)c4nc(C)c(C)nc34)s2)c(F)c1
InChIInChI=1S/C46H50F2N4S3/c1-7-11-13-29(9-3)23-31-15-17-33(35(47)25-31)37-19-21-39(53-37)41-43-44(50-28(6)27(5)49-43)42(46-45(41)51-55-52-46)40-22-20-38(54-40)34-18-16-32(26-36(34)48)24-30(10-4)14-12-8-2/h15-22,25-26,29-30H,7-14,23-24H2,1-6H3
InChIKeyHLGBEQIFMUHUHS-UHFFFAOYSA-N
MW793.13 g/mol
LogP14.84
Rot. Bonds16

About 4,9-bis[5-[4-(2-ethylhexyl)-2-fluorophenyl]thiophen-2-yl]-6,7-dimethyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline

4,9-bis[5-[4-(2-ethylhexyl)-2-fluorophenyl]thiophen-2-yl]-6,7-dimethyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline (PubChem CID 122679931) has the molecular formula C46H50F2N4S3 and a molecular weight of 793.13 g/mol. Its IUPAC name is 4,9-bis[5-[4-(2-ethylhexyl)-2-fluorophenyl]thiophen-2-yl]-6,7-dimethyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline.

Molecular Properties

Compound Name4,9-bis[5-[4-(2-ethylhexyl)-2-fluorophenyl]thiophen-2-yl]-6,7-dimethyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline
PubChem CID122679931
Molecular FormulaC46H50F2N4S3
Molecular Weight793.13 g/mol
Exact Mass792.32
IUPAC Name4,9-bis[5-[4-(2-ethylhexyl)-2-fluorophenyl]thiophen-2-yl]-6,7-dimethyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline
SMILESCCCCC(CC)Cc1ccc(-c2ccc(-c3c4nsnc4c(-c4ccc(-c5ccc(CC(CC)CCCC)cc5F)s4)c4nc(C)c(C)nc34)s2)c(F)c1
InChIInChI=1S/C46H50F2N4S3/c1-7-11-13-29(9-3)23-31-15-17-33(35(47)25-31)37-19-21-39(53-37)41-43-44(50-28(6)27(5)49-43)42(46-45(41)51-55-52-46)40-22-20-38(54-40)34-18-16-32(26-36(34)48)24-30(10-4)14-12-8-2/h15-22,25-26,29-30H,7-14,23-24H2,1-6H3
InChIKeyHLGBEQIFMUHUHS-UHFFFAOYSA-N
XLogP14.84
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500793.13
LogP ≤ 514.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4,9-bis[5-[4-(2-ethylhexyl)-2-fluorophenyl]thiophen-2-yl]-6,7-dimethyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline?
The IUPAC name of 4,9-bis[5-[4-(2-ethylhexyl)-2-fluorophenyl]thiophen-2-yl]-6,7-dimethyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline (CID 122679931) is 4,9-bis[5-[4-(2-ethylhexyl)-2-fluorophenyl]thiophen-2-yl]-6,7-dimethyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline.
What is the SMILES notation for 4,9-bis[5-[4-(2-ethylhexyl)-2-fluorophenyl]thiophen-2-yl]-6,7-dimethyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline?
The canonical SMILES for 4,9-bis[5-[4-(2-ethylhexyl)-2-fluorophenyl]thiophen-2-yl]-6,7-dimethyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline is CCCCC(CC)Cc1ccc(-c2ccc(-c3c4nsnc4c(-c4ccc(-c5ccc(CC(CC)CCCC)cc5F)s4)c4nc(C)c(C)nc34)s2)c(F)c1.
What is the InChIKey of 4,9-bis[5-[4-(2-ethylhexyl)-2-fluorophenyl]thiophen-2-yl]-6,7-dimethyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline?
The InChIKey is HLGBEQIFMUHUHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H50F2N4S3/c1-7-11-13-29(9-3)23-31-15-17-33(35(47)25-31)37-19-21-39(53-37)41-43-44(50-28(6)27(5)49-43)42(46-45(41)51-55-52-46)40-22-20-38(54-40)34-18-16-32(26-36(34)48)24-30(10-4)14-12-8-2/h15-22,25-26,29-30H,7-14,23-24H2,1-6H3.
What are the key properties of 4,9-bis[5-[4-(2-ethylhexyl)-2-fluorophenyl]thiophen-2-yl]-6,7-dimethyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline?
4,9-bis[5-[4-(2-ethylhexyl)-2-fluorophenyl]thiophen-2-yl]-6,7-dimethyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline has a molecular weight of 793.13 g/mol, XLogP of 14.84, 16 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-ethylhexyl)-2-fluorophenyl]thiophen-2-yl]-6,7-dimethyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline is sourced from PubChem (CID 122679931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).