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

C48H54F2N4S3 — CID 122679986

IUPAC6,7-diethyl-4,9-bis[5-[4-(2-ethylhexyl)-2-fluorophenyl]thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline
SMILESCCCCC(CC)Cc1ccc(-c2ccc(-c3c4nsnc4c(-c4ccc(-c5ccc(CC(CC)CCCC)cc5F)s4)c4nc(CC)c(CC)nc34)s2)c(F)c1
InChIInChI=1S/C48H54F2N4S3/c1-7-13-15-29(9-3)25-31-17-19-33(35(49)27-31)39-21-23-41(55-39)43-45-46(52-38(12-6)37(11-5)51-45)44(48-47(43)53-57-54-48)42-24-22-40(56-42)34-20-18-32(28-36(34)50)26-30(10-4)16-14-8-2/h17-24,27-30H,7-16,25-26H2,1-6H3
InChIKeyXJBWILWEIPMIAG-UHFFFAOYSA-N
MW821.18 g/mol
LogP15.35
Rot. Bonds18

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

6,7-diethyl-4,9-bis[5-[4-(2-ethylhexyl)-2-fluorophenyl]thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline (PubChem CID 122679986) has the molecular formula C48H54F2N4S3 and a molecular weight of 821.18 g/mol. Its IUPAC name is 6,7-diethyl-4,9-bis[5-[4-(2-ethylhexyl)-2-fluorophenyl]thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline.

Molecular Properties

Compound Name6,7-diethyl-4,9-bis[5-[4-(2-ethylhexyl)-2-fluorophenyl]thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline
PubChem CID122679986
Molecular FormulaC48H54F2N4S3
Molecular Weight821.18 g/mol
Exact Mass820.35
IUPAC Name6,7-diethyl-4,9-bis[5-[4-(2-ethylhexyl)-2-fluorophenyl]thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline
SMILESCCCCC(CC)Cc1ccc(-c2ccc(-c3c4nsnc4c(-c4ccc(-c5ccc(CC(CC)CCCC)cc5F)s4)c4nc(CC)c(CC)nc34)s2)c(F)c1
InChIInChI=1S/C48H54F2N4S3/c1-7-13-15-29(9-3)25-31-17-19-33(35(49)27-31)39-21-23-41(55-39)43-45-46(52-38(12-6)37(11-5)51-45)44(48-47(43)53-57-54-48)42-24-22-40(56-42)34-20-18-32(28-36(34)50)26-30(10-4)16-14-8-2/h17-24,27-30H,7-16,25-26H2,1-6H3
InChIKeyXJBWILWEIPMIAG-UHFFFAOYSA-N
XLogP15.35
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500821.18
LogP ≤ 515.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6,7-diethyl-4,9-bis[5-[4-(2-ethylhexyl)-2-fluorophenyl]thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline?
The IUPAC name of 6,7-diethyl-4,9-bis[5-[4-(2-ethylhexyl)-2-fluorophenyl]thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline (CID 122679986) is 6,7-diethyl-4,9-bis[5-[4-(2-ethylhexyl)-2-fluorophenyl]thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline.
What is the SMILES notation for 6,7-diethyl-4,9-bis[5-[4-(2-ethylhexyl)-2-fluorophenyl]thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline?
The canonical SMILES for 6,7-diethyl-4,9-bis[5-[4-(2-ethylhexyl)-2-fluorophenyl]thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline is CCCCC(CC)Cc1ccc(-c2ccc(-c3c4nsnc4c(-c4ccc(-c5ccc(CC(CC)CCCC)cc5F)s4)c4nc(CC)c(CC)nc34)s2)c(F)c1.
What is the InChIKey of 6,7-diethyl-4,9-bis[5-[4-(2-ethylhexyl)-2-fluorophenyl]thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline?
The InChIKey is XJBWILWEIPMIAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H54F2N4S3/c1-7-13-15-29(9-3)25-31-17-19-33(35(49)27-31)39-21-23-41(55-39)43-45-46(52-38(12-6)37(11-5)51-45)44(48-47(43)53-57-54-48)42-24-22-40(56-42)34-20-18-32(28-36(34)50)26-30(10-4)16-14-8-2/h17-24,27-30H,7-16,25-26H2,1-6H3.
What are the key properties of 6,7-diethyl-4,9-bis[5-[4-(2-ethylhexyl)-2-fluorophenyl]thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline?
6,7-diethyl-4,9-bis[5-[4-(2-ethylhexyl)-2-fluorophenyl]thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline has a molecular weight of 821.18 g/mol, XLogP of 15.35, 18 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-diethyl-4,9-bis[5-[4-(2-ethylhexyl)-2-fluorophenyl]thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline is sourced from PubChem (CID 122679986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).