4-[2-[4-[2-[4-[2-[7-[2-[4-(dihexylamino)phenyl]ethynyl]-2,1,3-benzothiadiazol-4-yl]ethynyl]-2,5-dioctoxyphenyl]ethynyl]-2,1,3-benzothiadiazol-7-yl]ethynyl]-N,N-dihexylaniline

C78H100N6O2S2 — CID 87448184

IUPAC4-[2-[4-[2-[4-[2-[7-[2-[4-(dihexylamino)phenyl]ethynyl]-2,1,3-benzothiadiazol-4-yl]ethynyl]-2,5-dioctoxyphenyl]ethynyl]-2,1,3-benzothiadiazol-7-yl]ethynyl]-N,N-dihexylaniline
SMILESCCCCCCCCOc1cc(C#Cc2ccc(C#Cc3ccc(N(CCCCCC)CCCCCC)cc3)c3nsnc23)c(OCCCCCCCC)cc1C#Cc1ccc(C#Cc2ccc(N(CCCCCC)CCCCCC)cc2)c2nsnc12
InChIInChI=1S/C78H100N6O2S2/c1-7-13-19-25-27-33-59-85-73-61-70(50-48-68-46-44-66(76-78(68)82-88-80-76)42-36-64-39-53-72(54-40-64)84(57-31-23-17-11-5)58-32-24-18-12-6)74(86-60-34-28-26-20-14-8-2)62-69(73)49-47-67-45-43-65(75-77(67)81-87-79-75)41-35-63-37-51-71(52-38-63)83(55-29-21-15-9-3)56-30-22-16-10-4/h37-40,43-46,51-54,61-62H,7-34,55-60H2,1-6H3
InChIKeyFEBKJHCNNBYSKN-UHFFFAOYSA-N
MW1217.83 g/mol
LogP20.71
Rot. Bonds38

About 4-[2-[4-[2-[4-[2-[7-[2-[4-(dihexylamino)phenyl]ethynyl]-2,1,3-benzothiadiazol-4-yl]ethynyl]-2,5-dioctoxyphenyl]ethynyl]-2,1,3-benzothiadiazol-7-yl]ethynyl]-N,N-dihexylaniline

4-[2-[4-[2-[4-[2-[7-[2-[4-(dihexylamino)phenyl]ethynyl]-2,1,3-benzothiadiazol-4-yl]ethynyl]-2,5-dioctoxyphenyl]ethynyl]-2,1,3-benzothiadiazol-7-yl]ethynyl]-N,N-dihexylaniline (PubChem CID 87448184) has the molecular formula C78H100N6O2S2 and a molecular weight of 1217.83 g/mol. Its IUPAC name is 4-[2-[4-[2-[4-[2-[7-[2-[4-(dihexylamino)phenyl]ethynyl]-2,1,3-benzothiadiazol-4-yl]ethynyl]-2,5-dioctoxyphenyl]ethynyl]-2,1,3-benzothiadiazol-7-yl]ethynyl]-N,N-dihexylaniline.

Molecular Properties

Compound Name4-[2-[4-[2-[4-[2-[7-[2-[4-(dihexylamino)phenyl]ethynyl]-2,1,3-benzothiadiazol-4-yl]ethynyl]-2,5-dioctoxyphenyl]ethynyl]-2,1,3-benzothiadiazol-7-yl]ethynyl]-N,N-dihexylaniline
PubChem CID87448184
Molecular FormulaC78H100N6O2S2
Molecular Weight1217.83 g/mol
Exact Mass1216.73
IUPAC Name4-[2-[4-[2-[4-[2-[7-[2-[4-(dihexylamino)phenyl]ethynyl]-2,1,3-benzothiadiazol-4-yl]ethynyl]-2,5-dioctoxyphenyl]ethynyl]-2,1,3-benzothiadiazol-7-yl]ethynyl]-N,N-dihexylaniline
SMILESCCCCCCCCOc1cc(C#Cc2ccc(C#Cc3ccc(N(CCCCCC)CCCCCC)cc3)c3nsnc23)c(OCCCCCCCC)cc1C#Cc1ccc(C#Cc2ccc(N(CCCCCC)CCCCCC)cc2)c2nsnc12
InChIInChI=1S/C78H100N6O2S2/c1-7-13-19-25-27-33-59-85-73-61-70(50-48-68-46-44-66(76-78(68)82-88-80-76)42-36-64-39-53-72(54-40-64)84(57-31-23-17-11-5)58-32-24-18-12-6)74(86-60-34-28-26-20-14-8-2)62-69(73)49-47-67-45-43-65(75-77(67)81-87-79-75)41-35-63-37-51-71(52-38-63)83(55-29-21-15-9-3)56-30-22-16-10-4/h37-40,43-46,51-54,61-62H,7-34,55-60H2,1-6H3
InChIKeyFEBKJHCNNBYSKN-UHFFFAOYSA-N
XLogP20.71
TPSA76.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds38
Heavy Atoms88
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001217.83
LogP ≤ 520.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-[2-[4-[2-[4-[2-[7-[2-[4-(dihexylamino)phenyl]ethynyl]-2,1,3-benzothiadiazol-4-yl]ethynyl]-2,5-dioctoxyphenyl]ethynyl]-2,1,3-benzothiadiazol-7-yl]ethynyl]-N,N-dihexylaniline with MolForge

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Related Compounds

4-[2-[4-[2-[4-[2-[4-[2-[4-(dihexylamino)phenyl]ethynyl]phenyl]ethynyl]-2,5-dioctoxyphenyl]ethynyl]phenyl]ethynyl]-N,N-dihexylaniline
CID 87442215
4-[2-[4-(dihexylamino)phenyl]ethynyl]-N,N-dihexylaniline
CID 102578786
2-[4-[2-[4-[2-[4-[2-[4-[2-[4-[2-[4-[2-[4-[2-[2,5-dihexoxy-4-[2-[4-(2-trimethylsilylethynyl)phenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]phenyl]ethynyl-trimethylsilane
CID 102073656
4-[2-[4-[2-[4-[2-[2,5-dihexoxy-4-(2-pyridin-4-ylethynyl)phenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]pyridine
CID 139089318
1,4-didodecoxy-2,5-bis[2-(4-ethynylphenyl)ethynyl]benzene
CID 166512403
methyl 4-[7-[2-[10-[2-[4-(dioctylamino)phenyl]ethynyl]anthracen-9-yl]ethynyl]-2,1,3-benzothiadiazol-4-yl]benzoate
CID 134572445
1-[2-[4-[2-[4,5-didodecoxy-2-(2-phenylethynyl)phenyl]ethynyl]phenyl]ethynyl]-4,5-didodecoxy-2-(2-phenylethynyl)benzene
CID 102522534
4-[2-[4-[2-[3,5-bis[2-[4-[2-(4-cyanophenyl)ethynyl]phenyl]ethynyl]-2,4,6-tris[2-[2,5-didecoxy-4-[2-[4-(N-phenylanilino)phenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl]benzonitrile
CID 102253099
N,N-dioctyl-4-[(E)-2-[4-[2-[2,4,5-tris[2-[4-[(E)-2-[4-(dioctylamino)phenyl]ethenyl]phenyl]ethynyl]phenyl]ethynyl]phenyl]ethenyl]aniline
CID 102324505
7-[2-(2,5-dimethylphenyl)ethynyl]-4-[2-[11-[2-[4-[2-[11-[2-[4-[2-[11-[2-(2,5-dimethylphenyl)ethynyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]ethynyl]-2,5-didodecoxyphenyl]ethynyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]ethynyl]-2,5-didodecoxyphenyl]ethynyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]ethynyl]-2,1,3-benzothiadiazole
CID 102129195
3-[2-[2,5-dioctoxy-4-(2-thiophen-3-ylethynyl)phenyl]ethynyl]thiophene
CID 102478784
4-[2-[10,20-bis[2,6-bis(3,3-dimethylbutoxy)phenyl]-15-[2-[7-[2-[7-[2-(4-dodecoxyphenyl)ethynyl]-2,1,3-benzothiadiazol-4-yl]ethynyl]-2,1,3-benzothiadiazol-4-yl]ethynyl]-21,23-dihydroporphyrin-5-yl]ethynyl]-7-[2-[7-[2-(4-dodecoxyphenyl)ethynyl]-2,1,3-benzothiadiazol-4-yl]ethynyl]-2,1,3-benzothiadiazole
CID 122394642

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[2-[4-[2-[7-[2-[4-(dihexylamino)phenyl]ethynyl]-2,1,3-benzothiadiazol-4-yl]ethynyl]-2,5-dioctoxyphenyl]ethynyl]-2,1,3-benzothiadiazol-7-yl]ethynyl]-N,N-dihexylaniline?
The IUPAC name of 4-[2-[4-[2-[4-[2-[7-[2-[4-(dihexylamino)phenyl]ethynyl]-2,1,3-benzothiadiazol-4-yl]ethynyl]-2,5-dioctoxyphenyl]ethynyl]-2,1,3-benzothiadiazol-7-yl]ethynyl]-N,N-dihexylaniline (CID 87448184) is 4-[2-[4-[2-[4-[2-[7-[2-[4-(dihexylamino)phenyl]ethynyl]-2,1,3-benzothiadiazol-4-yl]ethynyl]-2,5-dioctoxyphenyl]ethynyl]-2,1,3-benzothiadiazol-7-yl]ethynyl]-N,N-dihexylaniline.
What is the SMILES notation for 4-[2-[4-[2-[4-[2-[7-[2-[4-(dihexylamino)phenyl]ethynyl]-2,1,3-benzothiadiazol-4-yl]ethynyl]-2,5-dioctoxyphenyl]ethynyl]-2,1,3-benzothiadiazol-7-yl]ethynyl]-N,N-dihexylaniline?
The canonical SMILES for 4-[2-[4-[2-[4-[2-[7-[2-[4-(dihexylamino)phenyl]ethynyl]-2,1,3-benzothiadiazol-4-yl]ethynyl]-2,5-dioctoxyphenyl]ethynyl]-2,1,3-benzothiadiazol-7-yl]ethynyl]-N,N-dihexylaniline is CCCCCCCCOc1cc(C#Cc2ccc(C#Cc3ccc(N(CCCCCC)CCCCCC)cc3)c3nsnc23)c(OCCCCCCCC)cc1C#Cc1ccc(C#Cc2ccc(N(CCCCCC)CCCCCC)cc2)c2nsnc12.
What is the InChIKey of 4-[2-[4-[2-[4-[2-[7-[2-[4-(dihexylamino)phenyl]ethynyl]-2,1,3-benzothiadiazol-4-yl]ethynyl]-2,5-dioctoxyphenyl]ethynyl]-2,1,3-benzothiadiazol-7-yl]ethynyl]-N,N-dihexylaniline?
The InChIKey is FEBKJHCNNBYSKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H100N6O2S2/c1-7-13-19-25-27-33-59-85-73-61-70(50-48-68-46-44-66(76-78(68)82-88-80-76)42-36-64-39-53-72(54-40-64)84(57-31-23-17-11-5)58-32-24-18-12-6)74(86-60-34-28-26-20-14-8-2)62-69(73)49-47-67-45-43-65(75-77(67)81-87-79-75)41-35-63-37-51-71(52-38-63)83(55-29-21-15-9-3)56-30-22-16-10-4/h37-40,43-46,51-54,61-62H,7-34,55-60H2,1-6H3.
What are the key properties of 4-[2-[4-[2-[4-[2-[7-[2-[4-(dihexylamino)phenyl]ethynyl]-2,1,3-benzothiadiazol-4-yl]ethynyl]-2,5-dioctoxyphenyl]ethynyl]-2,1,3-benzothiadiazol-7-yl]ethynyl]-N,N-dihexylaniline?
4-[2-[4-[2-[4-[2-[7-[2-[4-(dihexylamino)phenyl]ethynyl]-2,1,3-benzothiadiazol-4-yl]ethynyl]-2,5-dioctoxyphenyl]ethynyl]-2,1,3-benzothiadiazol-7-yl]ethynyl]-N,N-dihexylaniline has a molecular weight of 1217.83 g/mol, XLogP of 20.71, 38 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[2-[4-[2-[7-[2-[4-(dihexylamino)phenyl]ethynyl]-2,1,3-benzothiadiazol-4-yl]ethynyl]-2,5-dioctoxyphenyl]ethynyl]-2,1,3-benzothiadiazol-7-yl]ethynyl]-N,N-dihexylaniline is sourced from PubChem (CID 87448184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).