[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

C44H51FN6S3 — CID 146534068

IUPAC[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
SMILESCCCCC(CC)CCc1ccc(/N=N/c2ccc(-c3ccc(-c4ccc(/N=N/c5ccc(CCC(CC)CCCC)cc5F)s4)c4nsnc34)s2)cc1
InChIInChI=1S/C44H51FN6S3/c1-5-9-11-30(7-3)13-15-32-17-20-34(21-18-32)46-48-41-27-25-39(52-41)35-22-23-36(44-43(35)50-54-51-44)40-26-28-42(53-40)49-47-38-24-19-33(29-37(38)45)16-14-31(8-4)12-10-6-2/h17-31H,5-16H2,1-4H3/b48-46+,49-47+
InChIKeyJYAZBGKPHCLAIU-ROHDNENLSA-N
MW779.13 g/mol
LogP16.42
Rot. Bonds20

About [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

[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 (PubChem CID 146534068) has the molecular formula C44H51FN6S3 and a molecular weight of 779.13 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID146534068
Molecular FormulaC44H51FN6S3
Molecular Weight779.13 g/mol
Exact Mass778.33
IUPAC Name[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
SMILESCCCCC(CC)CCc1ccc(/N=N/c2ccc(-c3ccc(-c4ccc(/N=N/c5ccc(CCC(CC)CCCC)cc5F)s4)c4nsnc34)s2)cc1
InChIInChI=1S/C44H51FN6S3/c1-5-9-11-30(7-3)13-15-32-17-20-34(21-18-32)46-48-41-27-25-39(52-41)35-22-23-36(44-43(35)50-54-51-44)40-26-28-42(53-40)49-47-38-24-19-33(29-37(38)45)16-14-31(8-4)12-10-6-2/h17-31H,5-16H2,1-4H3/b48-46+,49-47+
InChIKeyJYAZBGKPHCLAIU-ROHDNENLSA-N
XLogP16.42
TPSA75.22 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.13
LogP ≤ 516.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

(4-bromophenyl)-[4-(3-ethylheptyl)-2-fluorophenyl]diazene
CID 146454483
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
4,9-bis[4-[4-(3-ethylheptyl)-2-fluorophenyl]phenyl]-6,7-dimethyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline
CID 167359500
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
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
4,7-bis[5-[4-(2-ethyl-1,1-difluorohexoxy)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;4,7-bis[5-[4-(2-ethylhexyl)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;4,7-bis[5-[4-[2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxyethyl]phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;7-[4-(4-butoxyphenyl)-2-fluorophenyl]-4-[5-[4-(2-ethyl-1,1-difluorohexoxy)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;7-[4-(4-butoxyphenyl)phenyl]-4-[4-(3-ethylheptyl)-2-fluorophenyl]-2,1,3-benzothiadiazole
CID 158439003
2-(2-ethylhexyl)-5-[5-[4-[5-[2-(2-ethylhexyl)-1,3-dioxoisoindol-5-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]isoindole-1,3-dione
CID 102189399
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-(2-ethylhexoxy)naphthalen-1-yl]-[4-[7-[4-[[4-(2-ethylhexoxy)phenyl]diazenyl]phenyl]-2,1,3-benzothiadiazol-4-yl]phenyl]diazene
CID 146454489
4-[7,7-bis(2-ethylhexyl)-10-[7-[5-(2-ethylhexyl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-7-[5-(2-ethylhexyl)thiophen-2-yl]-2,1,3-benzothiadiazole
CID 164934074

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CCCCC(CC)CCc1ccc(/N=N/c2ccc(-c3ccc(-c4ccc(/N=N/c5ccc(CCC(CC)CCCC)cc5F)s4)c4nsnc34)s2)cc1.
What is the InChIKey of [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?
The InChIKey is JYAZBGKPHCLAIU-ROHDNENLSA-N. The full InChI is InChI=1S/C44H51FN6S3/c1-5-9-11-30(7-3)13-15-32-17-20-34(21-18-32)46-48-41-27-25-39(52-41)35-22-23-36(44-43(35)50-54-51-44)40-26-28-42(53-40)49-47-38-24-19-33(29-37(38)45)16-14-31(8-4)12-10-6-2/h17-31H,5-16H2,1-4H3/b48-46+,49-47+.
What are the key properties of [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?
[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 has a molecular weight of 779.13 g/mol, XLogP of 16.42, 20 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 146534068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).