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

C48H54F2N4S3 — CID 122679941

IUPAC4,9-bis[5-[4-(3-ethylheptyl)-2-fluorophenyl]thiophen-2-yl]-6,7-dimethyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline
SMILESCCCCC(CC)CCc1ccc(-c2ccc(-c3c4nsnc4c(-c4ccc(-c5ccc(CCC(CC)CCCC)cc5F)s4)c4nc(C)c(C)nc34)s2)c(F)c1
InChIInChI=1S/C48H54F2N4S3/c1-7-11-13-31(9-3)15-17-33-19-21-35(37(49)27-33)39-23-25-41(55-39)43-45-46(52-30(6)29(5)51-45)44(48-47(43)53-57-54-48)42-26-24-40(56-42)36-22-20-34(28-38(36)50)18-16-32(10-4)14-12-8-2/h19-28,31-32H,7-18H2,1-6H3
InChIKeyJDAPWASZKZMAIV-UHFFFAOYSA-N
MW821.19 g/mol
LogP15.62
Rot. Bonds18

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

4,9-bis[5-[4-(3-ethylheptyl)-2-fluorophenyl]thiophen-2-yl]-6,7-dimethyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline (PubChem CID 122679941) has the molecular formula C48H54F2N4S3 and a molecular weight of 821.19 g/mol. Its IUPAC name is 4,9-bis[5-[4-(3-ethylheptyl)-2-fluorophenyl]thiophen-2-yl]-6,7-dimethyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline.

Molecular Properties

Compound Name4,9-bis[5-[4-(3-ethylheptyl)-2-fluorophenyl]thiophen-2-yl]-6,7-dimethyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline
PubChem CID122679941
Molecular FormulaC48H54F2N4S3
Molecular Weight821.19 g/mol
Exact Mass820.35
IUPAC Name4,9-bis[5-[4-(3-ethylheptyl)-2-fluorophenyl]thiophen-2-yl]-6,7-dimethyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline
SMILESCCCCC(CC)CCc1ccc(-c2ccc(-c3c4nsnc4c(-c4ccc(-c5ccc(CCC(CC)CCCC)cc5F)s4)c4nc(C)c(C)nc34)s2)c(F)c1
InChIInChI=1S/C48H54F2N4S3/c1-7-11-13-31(9-3)15-17-33-19-21-35(37(49)27-33)39-23-25-41(55-39)43-45-46(52-30(6)29(5)51-45)44(48-47(43)53-57-54-48)42-26-24-40(56-42)36-22-20-34(28-38(36)50)18-16-32(10-4)14-12-8-2/h19-28,31-32H,7-18H2,1-6H3
InChIKeyJDAPWASZKZMAIV-UHFFFAOYSA-N
XLogP15.62
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500821.19
LogP ≤ 515.62
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-(3-ethylheptyl)-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-(3-ethylheptyl)-2-fluorophenyl]thiophen-2-yl]-6,7-dimethyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline (CID 122679941) is 4,9-bis[5-[4-(3-ethylheptyl)-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-(3-ethylheptyl)-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-(3-ethylheptyl)-2-fluorophenyl]thiophen-2-yl]-6,7-dimethyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline is CCCCC(CC)CCc1ccc(-c2ccc(-c3c4nsnc4c(-c4ccc(-c5ccc(CCC(CC)CCCC)cc5F)s4)c4nc(C)c(C)nc34)s2)c(F)c1.
What is the InChIKey of 4,9-bis[5-[4-(3-ethylheptyl)-2-fluorophenyl]thiophen-2-yl]-6,7-dimethyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline?
The InChIKey is JDAPWASZKZMAIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H54F2N4S3/c1-7-11-13-31(9-3)15-17-33-19-21-35(37(49)27-33)39-23-25-41(55-39)43-45-46(52-30(6)29(5)51-45)44(48-47(43)53-57-54-48)42-26-24-40(56-42)36-22-20-34(28-38(36)50)18-16-32(10-4)14-12-8-2/h19-28,31-32H,7-18H2,1-6H3.
What are the key properties of 4,9-bis[5-[4-(3-ethylheptyl)-2-fluorophenyl]thiophen-2-yl]-6,7-dimethyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline?
4,9-bis[5-[4-(3-ethylheptyl)-2-fluorophenyl]thiophen-2-yl]-6,7-dimethyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline has a molecular weight of 821.19 g/mol, XLogP of 15.62, 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-(3-ethylheptyl)-2-fluorophenyl]thiophen-2-yl]-6,7-dimethyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline is sourced from PubChem (CID 122679941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).