4,7-bis[3-fluoro-4-(9-penta-1,4-dien-3-yloxynonoxy)phenyl]-2,1,3-benzothiadiazole;4,7-bis[4-(9-penta-1,4-dien-3-yloxynonoxy)phenyl]-2,1,3-benzothiadiazole;penta-1,4-dien-3-yl 6-[4-[4-[4-(6-oxo-6-penta-1,4-dien-3-yloxyhexoxy)phenyl]-2,1,3-benzothiadiazol-7-yl]phenoxy]hexanoate

C132H162F2N6O14S3 — CID 159553861

IUPAC4,7-bis[3-fluoro-4-(9-penta-1,4-dien-3-yloxynonoxy)phenyl]-2,1,3-benzothiadiazole;4,7-bis[4-(9-penta-1,4-dien-3-yloxynonoxy)phenyl]-2,1,3-benzothiadiazole;penta-1,4-dien-3-yl 6-[4-[4-[4-(6-oxo-6-penta-1,4-dien-3-yloxyhexoxy)phenyl]-2,1,3-benzothiadiazol-7-yl]phenoxy]hexanoate
SMILESC=CC(C=C)OC(=O)CCCCCOc1ccc(-c2ccc(-c3ccc(OCCCCCC(=O)OC(C=C)C=C)cc3)c3nsnc23)cc1.C=CC(C=C)OCCCCCCCCCOc1ccc(-c2ccc(-c3ccc(OCCCCCCCCCOC(C=C)C=C)c(F)c3)c3nsnc23)cc1F.C=CC(C=C)OCCCCCCCCCOc1ccc(-c2ccc(-c3ccc(OCCCCCCCCCOC(C=C)C=C)cc3)c3nsnc23)cc1
InChIInChI=1S/C46H58F2N2O4S.C46H60N2O4S.C40H44N2O6S/c1-5-37(6-2)51-29-19-15-11-9-13-17-21-31-53-43-27-23-35(33-41(43)47)39-25-26-40(46-45(39)49-55-50-46)36-24-28-44(42(48)34-36)54-32-22-18-14-10-12-16-20-30-52-38(7-3)8-4;1-5-39(6-2)49-33-19-15-11-9-13-17-21-35-51-41-27-23-37(24-28-41)43-31-32-44(46-45(43)47-53-48-46)38-25-29-42(30-26-38)52-36-22-18-14-10-12-16-20-34-50-40(7-3)8-4;1-5-31(6-2)47-37(43)15-11-9-13-27-45-33-21-17-29(18-22-33)35-25-26-36(40-39(35)41-49-42-40)30-19-23-34(24-20-30)46-28-14-10-12-16-38(44)48-32(7-3)8-4/h5-8,23-28,33-34,37-38H,1-4,9-22,29-32H2;5-8,23-32,39-40H,1-4,9-22,33-36H2;5-8,17-26,31-32H,1-4,9-16,27-28H2
InChIKeyMFSYGPHETWGYMU-UHFFFAOYSA-N
MW2190.97 g/mol
LogP35.27
Rot. Bonds82

About 4,7-bis[3-fluoro-4-(9-penta-1,4-dien-3-yloxynonoxy)phenyl]-2,1,3-benzothiadiazole;4,7-bis[4-(9-penta-1,4-dien-3-yloxynonoxy)phenyl]-2,1,3-benzothiadiazole;penta-1,4-dien-3-yl 6-[4-[4-[4-(6-oxo-6-penta-1,4-dien-3-yloxyhexoxy)phenyl]-2,1,3-benzothiadiazol-7-yl]phenoxy]hexanoate

4,7-bis[3-fluoro-4-(9-penta-1,4-dien-3-yloxynonoxy)phenyl]-2,1,3-benzothiadiazole;4,7-bis[4-(9-penta-1,4-dien-3-yloxynonoxy)phenyl]-2,1,3-benzothiadiazole;penta-1,4-dien-3-yl 6-[4-[4-[4-(6-oxo-6-penta-1,4-dien-3-yloxyhexoxy)phenyl]-2,1,3-benzothiadiazol-7-yl]phenoxy]hexanoate (PubChem CID 159553861) has the molecular formula C132H162F2N6O14S3 and a molecular weight of 2190.97 g/mol. Its IUPAC name is 4,7-bis[3-fluoro-4-(9-penta-1,4-dien-3-yloxynonoxy)phenyl]-2,1,3-benzothiadiazole;4,7-bis[4-(9-penta-1,4-dien-3-yloxynonoxy)phenyl]-2,1,3-benzothiadiazole;penta-1,4-dien-3-yl 6-[4-[4-[4-(6-oxo-6-penta-1,4-dien-3-yloxyhexoxy)phenyl]-2,1,3-benzothiadiazol-7-yl]phenoxy]hexanoate.

Molecular Properties

Compound Name4,7-bis[3-fluoro-4-(9-penta-1,4-dien-3-yloxynonoxy)phenyl]-2,1,3-benzothiadiazole;4,7-bis[4-(9-penta-1,4-dien-3-yloxynonoxy)phenyl]-2,1,3-benzothiadiazole;penta-1,4-dien-3-yl 6-[4-[4-[4-(6-oxo-6-penta-1,4-dien-3-yloxyhexoxy)phenyl]-2,1,3-benzothiadiazol-7-yl]phenoxy]hexanoate
PubChem CID159553861
Molecular FormulaC132H162F2N6O14S3
Molecular Weight2190.97 g/mol
Exact Mass2189.13
IUPAC Name4,7-bis[3-fluoro-4-(9-penta-1,4-dien-3-yloxynonoxy)phenyl]-2,1,3-benzothiadiazole;4,7-bis[4-(9-penta-1,4-dien-3-yloxynonoxy)phenyl]-2,1,3-benzothiadiazole;penta-1,4-dien-3-yl 6-[4-[4-[4-(6-oxo-6-penta-1,4-dien-3-yloxyhexoxy)phenyl]-2,1,3-benzothiadiazol-7-yl]phenoxy]hexanoate
SMILESC=CC(C=C)OC(=O)CCCCCOc1ccc(-c2ccc(-c3ccc(OCCCCCC(=O)OC(C=C)C=C)cc3)c3nsnc23)cc1.C=CC(C=C)OCCCCCCCCCOc1ccc(-c2ccc(-c3ccc(OCCCCCCCCCOC(C=C)C=C)c(F)c3)c3nsnc23)cc1F.C=CC(C=C)OCCCCCCCCCOc1ccc(-c2ccc(-c3ccc(OCCCCCCCCCOC(C=C)C=C)cc3)c3nsnc23)cc1
InChIInChI=1S/C46H58F2N2O4S.C46H60N2O4S.C40H44N2O6S/c1-5-37(6-2)51-29-19-15-11-9-13-17-21-31-53-43-27-23-35(33-41(43)47)39-25-26-40(46-45(39)49-55-50-46)36-24-28-44(42(48)34-36)54-32-22-18-14-10-12-16-20-30-52-38(7-3)8-4;1-5-39(6-2)49-33-19-15-11-9-13-17-21-35-51-41-27-23-37(24-28-41)43-31-32-44(46-45(43)47-53-48-46)38-25-29-42(30-26-38)52-36-22-18-14-10-12-16-20-34-50-40(7-3)8-4;1-5-31(6-2)47-37(43)15-11-9-13-27-45-33-21-17-29(18-22-33)35-25-26-36(40-39(35)41-49-42-40)30-19-23-34(24-20-30)46-28-14-10-12-16-38(44)48-32(7-3)8-4/h5-8,23-28,33-34,37-38H,1-4,9-22,29-32H2;5-8,23-32,39-40H,1-4,9-22,33-36H2;5-8,17-26,31-32H,1-4,9-16,27-28H2
InChIKeyMFSYGPHETWGYMU-UHFFFAOYSA-N
XLogP35.27
TPSA222.24 Ų
H-Bond Donors
H-Bond Acceptors23
Rotatable Bonds82
Heavy Atoms157
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002190.97
LogP ≤ 535.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 4,7-bis[3-fluoro-4-(9-penta-1,4-dien-3-yloxynonoxy)phenyl]-2,1,3-benzothiadiazole;4,7-bis[4-(9-penta-1,4-dien-3-yloxynonoxy)phenyl]-2,1,3-benzothiadiazole;penta-1,4-dien-3-yl 6-[4-[4-[4-(6-oxo-6-penta-1,4-dien-3-yloxyhexoxy)phenyl]-2,1,3-benzothiadiazol-7-yl]phenoxy]hexanoate with MolForge

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Related Compounds

penta-1,4-dien-3-yl 11-[4-[5-[7-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-9,9-dipropylfluoren-2-yl]thiophen-2-yl]phenoxy]undecanoate
CID 58952869
penta-1,4-dien-3-yl 9-[4-[5-[7-[5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]thiophen-2-yl]-9,9-dipropylfluoren-2-yl]thiophen-2-yl]phenoxy]nonanoate
CID 58667658
4,7-bis(4-prop-2-enoxyphenyl)-2,1,3-benzothiadiazole
CID 130318322
6-[4-[3-fluoro-4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl]phenoxy]hexyl prop-2-enoate
CID 59768932
4,7-bis[4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]-2,1,3-benzothiadiazole
CID 166983283
[4-[4-(4-butoxyphenyl)-2,3-difluorophenyl]phenyl] 3-fluoro-4-pent-4-enoxybenzoate
CID 89430936
2-fluoro-1-(3-fluoro-4-tridecoxyphenyl)-4-[4-[2-(4-hept-6-enoxyphenyl)ethenyl]phenyl]benzene
CID 88591310
2-[2-fluoro-4-(4-octoxyphenyl)phenoxy]propyl heptanoate
CID 19914230
6-[4-[3-fluoro-4-[[4-(3-prop-2-enoyloxypropoxy)phenoxy]methoxy]phenyl]phenoxy]hexyl 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 20724364
4-[4-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]benzoic acid
CID 132500797
6-[4-[2,3-difluoro-4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl]phenoxy]hexyl prop-2-enoate
CID 20586877
3-[4-[(2S)-2-heptanoyloxypropoxy]phenyl]-4-(4-octoxyphenyl)benzoic acid
CID 18646103

Frequently Asked Questions

What is the IUPAC name of 4,7-bis[3-fluoro-4-(9-penta-1,4-dien-3-yloxynonoxy)phenyl]-2,1,3-benzothiadiazole;4,7-bis[4-(9-penta-1,4-dien-3-yloxynonoxy)phenyl]-2,1,3-benzothiadiazole;penta-1,4-dien-3-yl 6-[4-[4-[4-(6-oxo-6-penta-1,4-dien-3-yloxyhexoxy)phenyl]-2,1,3-benzothiadiazol-7-yl]phenoxy]hexanoate?
The IUPAC name of 4,7-bis[3-fluoro-4-(9-penta-1,4-dien-3-yloxynonoxy)phenyl]-2,1,3-benzothiadiazole;4,7-bis[4-(9-penta-1,4-dien-3-yloxynonoxy)phenyl]-2,1,3-benzothiadiazole;penta-1,4-dien-3-yl 6-[4-[4-[4-(6-oxo-6-penta-1,4-dien-3-yloxyhexoxy)phenyl]-2,1,3-benzothiadiazol-7-yl]phenoxy]hexanoate (CID 159553861) is 4,7-bis[3-fluoro-4-(9-penta-1,4-dien-3-yloxynonoxy)phenyl]-2,1,3-benzothiadiazole;4,7-bis[4-(9-penta-1,4-dien-3-yloxynonoxy)phenyl]-2,1,3-benzothiadiazole;penta-1,4-dien-3-yl 6-[4-[4-[4-(6-oxo-6-penta-1,4-dien-3-yloxyhexoxy)phenyl]-2,1,3-benzothiadiazol-7-yl]phenoxy]hexanoate.
What is the SMILES notation for 4,7-bis[3-fluoro-4-(9-penta-1,4-dien-3-yloxynonoxy)phenyl]-2,1,3-benzothiadiazole;4,7-bis[4-(9-penta-1,4-dien-3-yloxynonoxy)phenyl]-2,1,3-benzothiadiazole;penta-1,4-dien-3-yl 6-[4-[4-[4-(6-oxo-6-penta-1,4-dien-3-yloxyhexoxy)phenyl]-2,1,3-benzothiadiazol-7-yl]phenoxy]hexanoate?
The canonical SMILES for 4,7-bis[3-fluoro-4-(9-penta-1,4-dien-3-yloxynonoxy)phenyl]-2,1,3-benzothiadiazole;4,7-bis[4-(9-penta-1,4-dien-3-yloxynonoxy)phenyl]-2,1,3-benzothiadiazole;penta-1,4-dien-3-yl 6-[4-[4-[4-(6-oxo-6-penta-1,4-dien-3-yloxyhexoxy)phenyl]-2,1,3-benzothiadiazol-7-yl]phenoxy]hexanoate is C=CC(C=C)OC(=O)CCCCCOc1ccc(-c2ccc(-c3ccc(OCCCCCC(=O)OC(C=C)C=C)cc3)c3nsnc23)cc1.C=CC(C=C)OCCCCCCCCCOc1ccc(-c2ccc(-c3ccc(OCCCCCCCCCOC(C=C)C=C)c(F)c3)c3nsnc23)cc1F.C=CC(C=C)OCCCCCCCCCOc1ccc(-c2ccc(-c3ccc(OCCCCCCCCCOC(C=C)C=C)cc3)c3nsnc23)cc1.
What is the InChIKey of 4,7-bis[3-fluoro-4-(9-penta-1,4-dien-3-yloxynonoxy)phenyl]-2,1,3-benzothiadiazole;4,7-bis[4-(9-penta-1,4-dien-3-yloxynonoxy)phenyl]-2,1,3-benzothiadiazole;penta-1,4-dien-3-yl 6-[4-[4-[4-(6-oxo-6-penta-1,4-dien-3-yloxyhexoxy)phenyl]-2,1,3-benzothiadiazol-7-yl]phenoxy]hexanoate?
The InChIKey is MFSYGPHETWGYMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H58F2N2O4S.C46H60N2O4S.C40H44N2O6S/c1-5-37(6-2)51-29-19-15-11-9-13-17-21-31-53-43-27-23-35(33-41(43)47)39-25-26-40(46-45(39)49-55-50-46)36-24-28-44(42(48)34-36)54-32-22-18-14-10-12-16-20-30-52-38(7-3)8-4;1-5-39(6-2)49-33-19-15-11-9-13-17-21-35-51-41-27-23-37(24-28-41)43-31-32-44(46-45(43)47-53-48-46)38-25-29-42(30-26-38)52-36-22-18-14-10-12-16-20-34-50-40(7-3)8-4;1-5-31(6-2)47-37(43)15-11-9-13-27-45-33-21-17-29(18-22-33)35-25-26-36(40-39(35)41-49-42-40)30-19-23-34(24-20-30)46-28-14-10-12-16-38(44)48-32(7-3)8-4/h5-8,23-28,33-34,37-38H,1-4,9-22,29-32H2;5-8,23-32,39-40H,1-4,9-22,33-36H2;5-8,17-26,31-32H,1-4,9-16,27-28H2.
What are the key properties of 4,7-bis[3-fluoro-4-(9-penta-1,4-dien-3-yloxynonoxy)phenyl]-2,1,3-benzothiadiazole;4,7-bis[4-(9-penta-1,4-dien-3-yloxynonoxy)phenyl]-2,1,3-benzothiadiazole;penta-1,4-dien-3-yl 6-[4-[4-[4-(6-oxo-6-penta-1,4-dien-3-yloxyhexoxy)phenyl]-2,1,3-benzothiadiazol-7-yl]phenoxy]hexanoate?
4,7-bis[3-fluoro-4-(9-penta-1,4-dien-3-yloxynonoxy)phenyl]-2,1,3-benzothiadiazole;4,7-bis[4-(9-penta-1,4-dien-3-yloxynonoxy)phenyl]-2,1,3-benzothiadiazole;penta-1,4-dien-3-yl 6-[4-[4-[4-(6-oxo-6-penta-1,4-dien-3-yloxyhexoxy)phenyl]-2,1,3-benzothiadiazol-7-yl]phenoxy]hexanoate has a molecular weight of 2190.97 g/mol, XLogP of 35.27, 82 rotatable bonds, 0 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-bis[3-fluoro-4-(9-penta-1,4-dien-3-yloxynonoxy)phenyl]-2,1,3-benzothiadiazole;4,7-bis[4-(9-penta-1,4-dien-3-yloxynonoxy)phenyl]-2,1,3-benzothiadiazole;penta-1,4-dien-3-yl 6-[4-[4-[4-(6-oxo-6-penta-1,4-dien-3-yloxyhexoxy)phenyl]-2,1,3-benzothiadiazol-7-yl]phenoxy]hexanoate is sourced from PubChem (CID 159553861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).