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

C52H58F2N4S — CID 167359500

IUPAC4,9-bis[4-[4-(3-ethylheptyl)-2-fluorophenyl]phenyl]-6,7-dimethyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline
SMILESCCCCC(CC)CCc1ccc(-c2ccc(-c3c4nsnc4c(-c4ccc(-c5ccc(CCC(CC)CCCC)cc5F)cc4)c4nc(C)c(C)nc34)cc2)c(F)c1
InChIInChI=1S/C52H58F2N4S/c1-7-11-13-35(9-3)15-17-37-19-29-43(45(53)31-37)39-21-25-41(26-22-39)47-49-50(56-34(6)33(5)55-49)48(52-51(47)57-59-58-52)42-27-23-40(24-28-42)44-30-20-38(32-46(44)54)18-16-36(10-4)14-12-8-2/h19-32,35-36H,7-18H2,1-6H3
InChIKeyUXPWXVGVHIDPSX-UHFFFAOYSA-N
MW809.13 g/mol
LogP15.50
Rot. Bonds18

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

4,9-bis[4-[4-(3-ethylheptyl)-2-fluorophenyl]phenyl]-6,7-dimethyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline (PubChem CID 167359500) has the molecular formula C52H58F2N4S and a molecular weight of 809.13 g/mol. Its IUPAC name is 4,9-bis[4-[4-(3-ethylheptyl)-2-fluorophenyl]phenyl]-6,7-dimethyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline.

Molecular Properties

Compound Name4,9-bis[4-[4-(3-ethylheptyl)-2-fluorophenyl]phenyl]-6,7-dimethyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline
PubChem CID167359500
Molecular FormulaC52H58F2N4S
Molecular Weight809.13 g/mol
Exact Mass808.44
IUPAC Name4,9-bis[4-[4-(3-ethylheptyl)-2-fluorophenyl]phenyl]-6,7-dimethyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline
SMILESCCCCC(CC)CCc1ccc(-c2ccc(-c3c4nsnc4c(-c4ccc(-c5ccc(CCC(CC)CCCC)cc5F)cc4)c4nc(C)c(C)nc34)cc2)c(F)c1
InChIInChI=1S/C52H58F2N4S/c1-7-11-13-35(9-3)15-17-37-19-29-43(45(53)31-37)39-21-25-41(26-22-39)47-49-50(56-34(6)33(5)55-49)48(52-51(47)57-59-58-52)42-27-23-40(24-28-42)44-30-20-38(32-46(44)54)18-16-36(10-4)14-12-8-2/h19-32,35-36H,7-18H2,1-6H3
InChIKeyUXPWXVGVHIDPSX-UHFFFAOYSA-N
XLogP15.50
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500809.13
LogP ≤ 515.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6,7-diethyl-4,9-bis[4-[4-(2-ethylheptyl)-2-fluorophenyl]phenyl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline
CID 122680084
4-[4-[5-[4-(3-ethylheptyl)-2-fluorophenyl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]aniline
CID 146533190
4-[5-[4-(3-ethylheptyl)-2-fluorophenyl]thiophen-2-yl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,1,3-benzothiadiazole
CID 164934075
N,N-dibutyl-4-[7-[2-[4-(3-ethylheptyl)-2-fluorophenyl]thieno[3,2-b]thiophen-5-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]aniline
CID 167359307
2,8-bis[5-[4-(2-ethylhexyl)-2-fluorophenyl]thiophen-2-yl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene
CID 138651477
[4-(3-ethylheptyl)-2-fluorophenyl]-[5-[7-[5-[[4-(3-ethylheptyl)phenyl]diazenyl]thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]diazene
CID 146534068
7-[5-[4-(3-ethylheptyl)-2-fluoro-5-methylcyclohexa-1,3-dien-1-yl]-3,4-difluorothiophen-2-yl]-4-[5-[4-(3-ethylheptyl)-2-fluorophenyl]-3,4-difluorothiophen-2-yl]-2,1,3-benzothiadiazole
CID 123271966
2,6-bis(3-ethylheptyl)naphthalene
CID 91473805
3-fluoro-4-[5-[4-[5-[2-fluoro-4-(heptan-3-ylamino)phenyl]thiophen-2-yl]-6,7-dimethyl-[1,2,5]thiadiazolo[3,4-g]quinoxalin-9-yl]thiophen-2-yl]-N-heptan-3-ylaniline
CID 134531216
4-[4-[7-[5-[4-(3-ethylheptyl)-2-fluorophenyl]thiophen-2-yl]-2,1-benzothiazol-4-yl]-3-fluorophenyl]cyclohexa-1,3-dien-1-ol
CID 145379674
4-butyl-2-fluoro-1-[4-[2-(4-pentylphenyl)ethyl]phenyl]benzene
CID 19906913
2-fluoro-1-(4-heptylphenyl)-4-[2-(4-pentylphenyl)ethyl]benzene
CID 19906944

Frequently Asked Questions

What is the IUPAC name of 4,9-bis[4-[4-(3-ethylheptyl)-2-fluorophenyl]phenyl]-6,7-dimethyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline?
The IUPAC name of 4,9-bis[4-[4-(3-ethylheptyl)-2-fluorophenyl]phenyl]-6,7-dimethyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline (CID 167359500) is 4,9-bis[4-[4-(3-ethylheptyl)-2-fluorophenyl]phenyl]-6,7-dimethyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline.
What is the SMILES notation for 4,9-bis[4-[4-(3-ethylheptyl)-2-fluorophenyl]phenyl]-6,7-dimethyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline?
The canonical SMILES for 4,9-bis[4-[4-(3-ethylheptyl)-2-fluorophenyl]phenyl]-6,7-dimethyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline is CCCCC(CC)CCc1ccc(-c2ccc(-c3c4nsnc4c(-c4ccc(-c5ccc(CCC(CC)CCCC)cc5F)cc4)c4nc(C)c(C)nc34)cc2)c(F)c1.
What is the InChIKey of 4,9-bis[4-[4-(3-ethylheptyl)-2-fluorophenyl]phenyl]-6,7-dimethyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline?
The InChIKey is UXPWXVGVHIDPSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H58F2N4S/c1-7-11-13-35(9-3)15-17-37-19-29-43(45(53)31-37)39-21-25-41(26-22-39)47-49-50(56-34(6)33(5)55-49)48(52-51(47)57-59-58-52)42-27-23-40(24-28-42)44-30-20-38(32-46(44)54)18-16-36(10-4)14-12-8-2/h19-32,35-36H,7-18H2,1-6H3.
What are the key properties of 4,9-bis[4-[4-(3-ethylheptyl)-2-fluorophenyl]phenyl]-6,7-dimethyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline?
4,9-bis[4-[4-(3-ethylheptyl)-2-fluorophenyl]phenyl]-6,7-dimethyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline has a molecular weight of 809.13 g/mol, XLogP of 15.50, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,9-bis[4-[4-(3-ethylheptyl)-2-fluorophenyl]phenyl]-6,7-dimethyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline is sourced from PubChem (CID 167359500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).