4-[4-(2-ethylhexoxy)phenyl]-2-[(E)-2-[3-hexyl-5-[7-(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]ethenyl]-N,N-bis(4-methylphenyl)aniline

C62H71N3OS3 — CID 102496312

IUPAC4-[4-(2-ethylhexoxy)phenyl]-2-[(E)-2-[3-hexyl-5-[7-(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]ethenyl]-N,N-bis(4-methylphenyl)aniline
SMILESCCCCCCc1csc(-c2ccc(-c3cc(CCCCCC)c(/C=C/c4cc(-c5ccc(OCC(CC)CCCC)cc5)ccc4N(c4ccc(C)cc4)c4ccc(C)cc4)s3)c3nsnc23)c1
InChIInChI=1S/C62H71N3OS3/c1-7-11-14-16-19-47-39-59(67-43-47)55-35-36-56(62-61(55)63-69-64-62)60-41-51(20-17-15-12-8-2)58(68-60)38-28-50-40-49(48-25-33-54(34-26-48)66-42-46(10-4)18-13-9-3)27-37-57(50)65(52-29-21-44(5)22-30-52)53-31-23-45(6)24-32-53/h21-41,43,46H,7-20,42H2,1-6H3/b38-28+
InChIKeyJOZAIQLQLOAHDA-HXPUERGNSA-N
MW970.47 g/mol
LogP19.91
Rot. Bonds25

About 4-[4-(2-ethylhexoxy)phenyl]-2-[(E)-2-[3-hexyl-5-[7-(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]ethenyl]-N,N-bis(4-methylphenyl)aniline

4-[4-(2-ethylhexoxy)phenyl]-2-[(E)-2-[3-hexyl-5-[7-(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]ethenyl]-N,N-bis(4-methylphenyl)aniline (PubChem CID 102496312) has the molecular formula C62H71N3OS3 and a molecular weight of 970.47 g/mol. Its IUPAC name is 4-[4-(2-ethylhexoxy)phenyl]-2-[(E)-2-[3-hexyl-5-[7-(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]ethenyl]-N,N-bis(4-methylphenyl)aniline.

Molecular Properties

Compound Name4-[4-(2-ethylhexoxy)phenyl]-2-[(E)-2-[3-hexyl-5-[7-(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]ethenyl]-N,N-bis(4-methylphenyl)aniline
PubChem CID102496312
Molecular FormulaC62H71N3OS3
Molecular Weight970.47 g/mol
Exact Mass969.48
IUPAC Name4-[4-(2-ethylhexoxy)phenyl]-2-[(E)-2-[3-hexyl-5-[7-(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]ethenyl]-N,N-bis(4-methylphenyl)aniline
SMILESCCCCCCc1csc(-c2ccc(-c3cc(CCCCCC)c(/C=C/c4cc(-c5ccc(OCC(CC)CCCC)cc5)ccc4N(c4ccc(C)cc4)c4ccc(C)cc4)s3)c3nsnc23)c1
InChIInChI=1S/C62H71N3OS3/c1-7-11-14-16-19-47-39-59(67-43-47)55-35-36-56(62-61(55)63-69-64-62)60-41-51(20-17-15-12-8-2)58(68-60)38-28-50-40-49(48-25-33-54(34-26-48)66-42-46(10-4)18-13-9-3)27-37-57(50)65(52-29-21-44(5)22-30-52)53-31-23-45(6)24-32-53/h21-41,43,46H,7-20,42H2,1-6H3/b38-28+
InChIKeyJOZAIQLQLOAHDA-HXPUERGNSA-N
XLogP19.91
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds25
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500970.47
LogP ≤ 519.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[4-(2-ethylhexoxy)phenyl]-2-[(E)-2-[3-hexyl-5-[7-(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]ethenyl]-N,N-bis(4-methylphenyl)aniline with MolForge

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Related Compounds

(E)-3-[5-[7-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3-hexylthiophen-2-yl]prop-2-enoic acid
CID 132500791
4-(4-hexyl-5-methylthiophen-2-yl)-7-(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazole
CID 118438492
4-[5-[4-[5-[4-(2-ethylhexoxy)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-N-methyl-N-propylaniline
CID 145096289
4,7-bis[4-octyl-5-[4-octyl-5-(4-octylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole
CID 101486889
2-[[3-hexyl-5-[7-(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]methylideneamino]-N,N-dimethylethanamine
CID 102433734
N-[4-(2-ethylhexoxy)phenyl]-N-[4-[4-hexyl-5-[4-(3-hexyl-5-phenylthiophen-2-yl)phenyl]thiophen-2-yl]phenyl]-4-phenylaniline
CID 58825940
4,7-bis[5-(7-butoxy-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole;4,7-bis[5-(4-butoxy-2-fluorophenyl)thiophen-2-yl]-5,6-dichloro-2,1,3-benzothiadiazole;4,7-bis[5-(2-fluoro-4-heptylphenyl)thiophen-2-yl]-2,1,3-benzothiadiazole;4,7-bis[4-(2-fluoro-4-pentylphenyl)phenyl]-2,1,3-benzothiadiazole;7-[4-(4-butoxyphenyl)-2-fluorophenyl]-4-[5-[4-(2-ethylhexoxy)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;5,6-dichloro-4,7-bis[5-(2-fluoro-4-pentylphenyl)thiophen-2-yl]-2,1,3-benzothiadiazole
CID 161061777
4,7-bis[4-hexyl-5-[4-hexyl-5-[(E)-2-[4-[(E)-2-(3-hexylthiophen-2-yl)ethenyl]phenyl]ethenyl]thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole
CID 59141197
4-(3-hexylthiophen-2-yl)-7-(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazole
CID 102292409
4-[7-[4-(2-ethylhexoxy)phenyl]-9,9-dipropylfluoren-2-yl]-N,N-bis[4-[7-[4-(2-ethylhexoxy)phenyl]-9,9-dipropylfluoren-2-yl]phenyl]aniline
CID 118468095
4-bromo-7-(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazole
CID 58323952
3-[9,9-bis[4-(2-ethylhexoxy)phenyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-7-[5-[4-(5-bromo-4-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-7-yl]-3-hexylthiophen-2-yl]dibenzothiophene 5,5-dioxide
CID 153472762

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-ethylhexoxy)phenyl]-2-[(E)-2-[3-hexyl-5-[7-(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]ethenyl]-N,N-bis(4-methylphenyl)aniline?
The IUPAC name of 4-[4-(2-ethylhexoxy)phenyl]-2-[(E)-2-[3-hexyl-5-[7-(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]ethenyl]-N,N-bis(4-methylphenyl)aniline (CID 102496312) is 4-[4-(2-ethylhexoxy)phenyl]-2-[(E)-2-[3-hexyl-5-[7-(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]ethenyl]-N,N-bis(4-methylphenyl)aniline.
What is the SMILES notation for 4-[4-(2-ethylhexoxy)phenyl]-2-[(E)-2-[3-hexyl-5-[7-(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]ethenyl]-N,N-bis(4-methylphenyl)aniline?
The canonical SMILES for 4-[4-(2-ethylhexoxy)phenyl]-2-[(E)-2-[3-hexyl-5-[7-(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]ethenyl]-N,N-bis(4-methylphenyl)aniline is CCCCCCc1csc(-c2ccc(-c3cc(CCCCCC)c(/C=C/c4cc(-c5ccc(OCC(CC)CCCC)cc5)ccc4N(c4ccc(C)cc4)c4ccc(C)cc4)s3)c3nsnc23)c1.
What is the InChIKey of 4-[4-(2-ethylhexoxy)phenyl]-2-[(E)-2-[3-hexyl-5-[7-(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]ethenyl]-N,N-bis(4-methylphenyl)aniline?
The InChIKey is JOZAIQLQLOAHDA-HXPUERGNSA-N. The full InChI is InChI=1S/C62H71N3OS3/c1-7-11-14-16-19-47-39-59(67-43-47)55-35-36-56(62-61(55)63-69-64-62)60-41-51(20-17-15-12-8-2)58(68-60)38-28-50-40-49(48-25-33-54(34-26-48)66-42-46(10-4)18-13-9-3)27-37-57(50)65(52-29-21-44(5)22-30-52)53-31-23-45(6)24-32-53/h21-41,43,46H,7-20,42H2,1-6H3/b38-28+.
What are the key properties of 4-[4-(2-ethylhexoxy)phenyl]-2-[(E)-2-[3-hexyl-5-[7-(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]ethenyl]-N,N-bis(4-methylphenyl)aniline?
4-[4-(2-ethylhexoxy)phenyl]-2-[(E)-2-[3-hexyl-5-[7-(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]ethenyl]-N,N-bis(4-methylphenyl)aniline has a molecular weight of 970.47 g/mol, XLogP of 19.91, 25 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-ethylhexoxy)phenyl]-2-[(E)-2-[3-hexyl-5-[7-(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]ethenyl]-N,N-bis(4-methylphenyl)aniline is sourced from PubChem (CID 102496312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).