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

C50H58F2N4S3 — CID 122679978

IUPAC6,7-diethyl-4,9-bis[5-[4-(3-ethylheptyl)-2-fluorophenyl]thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline
SMILESCCCCC(CC)CCc1ccc(-c2ccc(-c3c4nsnc4c(-c4ccc(-c5ccc(CCC(CC)CCCC)cc5F)s4)c4nc(CC)c(CC)nc34)s2)c(F)c1
InChIInChI=1S/C50H58F2N4S3/c1-7-13-15-31(9-3)17-19-33-21-23-35(37(51)29-33)41-25-27-43(57-41)45-47-48(54-40(12-6)39(11-5)53-47)46(50-49(45)55-59-56-50)44-28-26-42(58-44)36-24-22-34(30-38(36)52)20-18-32(10-4)16-14-8-2/h21-32H,7-20H2,1-6H3
InChIKeyHEFYSNWXVGHUJZ-UHFFFAOYSA-N
MW849.24 g/mol
LogP16.13
Rot. Bonds20

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

6,7-diethyl-4,9-bis[5-[4-(3-ethylheptyl)-2-fluorophenyl]thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline (PubChem CID 122679978) has the molecular formula C50H58F2N4S3 and a molecular weight of 849.24 g/mol. Its IUPAC name is 6,7-diethyl-4,9-bis[5-[4-(3-ethylheptyl)-2-fluorophenyl]thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline.

Molecular Properties

Compound Name6,7-diethyl-4,9-bis[5-[4-(3-ethylheptyl)-2-fluorophenyl]thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline
PubChem CID122679978
Molecular FormulaC50H58F2N4S3
Molecular Weight849.24 g/mol
Exact Mass848.38
IUPAC Name6,7-diethyl-4,9-bis[5-[4-(3-ethylheptyl)-2-fluorophenyl]thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline
SMILESCCCCC(CC)CCc1ccc(-c2ccc(-c3c4nsnc4c(-c4ccc(-c5ccc(CCC(CC)CCCC)cc5F)s4)c4nc(CC)c(CC)nc34)s2)c(F)c1
InChIInChI=1S/C50H58F2N4S3/c1-7-13-15-31(9-3)17-19-33-21-23-35(37(51)29-33)41-25-27-43(57-41)45-47-48(54-40(12-6)39(11-5)53-47)46(50-49(45)55-59-56-50)44-28-26-42(58-44)36-24-22-34(30-38(36)52)20-18-32(10-4)16-14-8-2/h21-32H,7-20H2,1-6H3
InChIKeyHEFYSNWXVGHUJZ-UHFFFAOYSA-N
XLogP16.13
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500849.24
LogP ≤ 516.13
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-(3-ethylheptyl)-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-(3-ethylheptyl)-2-fluorophenyl]thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline (CID 122679978) is 6,7-diethyl-4,9-bis[5-[4-(3-ethylheptyl)-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-(3-ethylheptyl)-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-(3-ethylheptyl)-2-fluorophenyl]thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline is CCCCC(CC)CCc1ccc(-c2ccc(-c3c4nsnc4c(-c4ccc(-c5ccc(CCC(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-(3-ethylheptyl)-2-fluorophenyl]thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline?
The InChIKey is HEFYSNWXVGHUJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H58F2N4S3/c1-7-13-15-31(9-3)17-19-33-21-23-35(37(51)29-33)41-25-27-43(57-41)45-47-48(54-40(12-6)39(11-5)53-47)46(50-49(45)55-59-56-50)44-28-26-42(58-44)36-24-22-34(30-38(36)52)20-18-32(10-4)16-14-8-2/h21-32H,7-20H2,1-6H3.
What are the key properties of 6,7-diethyl-4,9-bis[5-[4-(3-ethylheptyl)-2-fluorophenyl]thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline?
6,7-diethyl-4,9-bis[5-[4-(3-ethylheptyl)-2-fluorophenyl]thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline has a molecular weight of 849.24 g/mol, XLogP of 16.13, 20 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-(3-ethylheptyl)-2-fluorophenyl]thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline is sourced from PubChem (CID 122679978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).