4,7-bis[4-[4-[2,2-bis(4-tert-butylphenyl)-1-phenylethenyl]phenyl]phenyl]-2,1,3-benzothiadiazole

C86H80N2S — CID 142391258

IUPAC4,7-bis[4-[4-[2,2-bis(4-tert-butylphenyl)-1-phenylethenyl]phenyl]phenyl]-2,1,3-benzothiadiazole
SMILESCC(C)(C)c1ccc(C(=C(c2ccccc2)c2ccc(-c3ccc(-c4ccc(-c5ccc(-c6ccc(C(=C(c7ccc(C(C)(C)C)cc7)c7ccc(C(C)(C)C)cc7)c7ccccc7)cc6)cc5)c5nsnc45)cc3)cc2)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C86H80N2S/c1-83(2,3)71-47-39-67(40-48-71)79(68-41-49-72(50-42-68)84(4,5)6)77(63-19-15-13-16-20-63)65-35-27-59(28-36-65)57-23-31-61(32-24-57)75-55-56-76(82-81(75)87-89-88-82)62-33-25-58(26-34-62)60-29-37-66(38-30-60)78(64-21-17-14-18-22-64)80(69-43-51-73(52-44-69)85(7,8)9)70-45-53-74(54-46-70)86(10,11)12/h13-56H,1-12H3
InChIKeyZQYCYAGPJPJVQI-UHFFFAOYSA-N
MW1173.67 g/mol
LogP23.56
Rot. Bonds12

About 4,7-bis[4-[4-[2,2-bis(4-tert-butylphenyl)-1-phenylethenyl]phenyl]phenyl]-2,1,3-benzothiadiazole

4,7-bis[4-[4-[2,2-bis(4-tert-butylphenyl)-1-phenylethenyl]phenyl]phenyl]-2,1,3-benzothiadiazole (PubChem CID 142391258) has the molecular formula C86H80N2S and a molecular weight of 1173.67 g/mol. Its IUPAC name is 4,7-bis[4-[4-[2,2-bis(4-tert-butylphenyl)-1-phenylethenyl]phenyl]phenyl]-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name4,7-bis[4-[4-[2,2-bis(4-tert-butylphenyl)-1-phenylethenyl]phenyl]phenyl]-2,1,3-benzothiadiazole
PubChem CID142391258
Molecular FormulaC86H80N2S
Molecular Weight1173.67 g/mol
Exact Mass1172.60
IUPAC Name4,7-bis[4-[4-[2,2-bis(4-tert-butylphenyl)-1-phenylethenyl]phenyl]phenyl]-2,1,3-benzothiadiazole
SMILESCC(C)(C)c1ccc(C(=C(c2ccccc2)c2ccc(-c3ccc(-c4ccc(-c5ccc(-c6ccc(C(=C(c7ccc(C(C)(C)C)cc7)c7ccc(C(C)(C)C)cc7)c7ccccc7)cc6)cc5)c5nsnc45)cc3)cc2)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C86H80N2S/c1-83(2,3)71-47-39-67(40-48-71)79(68-41-49-72(50-42-68)84(4,5)6)77(63-19-15-13-16-20-63)65-35-27-59(28-36-65)57-23-31-61(32-24-57)75-55-56-76(82-81(75)87-89-88-82)62-33-25-58(26-34-62)60-29-37-66(38-30-60)78(64-21-17-14-18-22-64)80(69-43-51-73(52-44-69)85(7,8)9)70-45-53-74(54-46-70)86(10,11)12/h13-56H,1-12H3
InChIKeyZQYCYAGPJPJVQI-UHFFFAOYSA-N
XLogP23.56
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms89
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001173.67
LogP ≤ 523.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[2-(4-methylphenyl)-1,2-diphenylethenyl]phenyl]-7-[4-(1,2,2-triphenylethenyl)phenyl]-2,1,3-benzothiadiazole
CID 123446460
2,3,4-tris(4-tert-butylphenyl)-1,5-bis[4-(1,2,2-triphenylethenyl)phenyl]benzene
CID 132596356
N,N-diphenyl-4-[1-[4-(N-phenylanilino)phenyl]-2,2-bis[5-[7-[4-(1,2,2-triphenylethenyl)phenyl]-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]ethenyl]aniline
CID 132937114
7-[4-[3,6-bis[4-(4-tert-butylphenyl)phenyl]carbazol-9-yl]phenyl]-N,N-bis(4-phenylphenyl)-2,1,3-benzothiadiazol-4-amine
CID 155135841
1,4-bis(4-tert-butylphenyl)naphthalene
CID 123481845
4-methyl-N-[4-[4-[4-(N-(4-methylphenyl)anilino)phenyl]-2,1,3-benzothiadiazol-7-yl]phenyl]-N-phenylaniline
CID 122234035
2-(4-tert-butylphenyl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 134252303
7-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-N-[4-(3,5-diphenylphenyl)phenyl]-N-(4-phenylphenyl)-2,1,3-benzothiadiazol-4-amine
CID 146251257
4-[5-(3-phenylphenanthro[9,10-d]imidazol-2-yl)thiophen-2-yl]-7-[4-(1,2,2-triphenylethenyl)phenyl]-2,1,3-benzothiadiazole
CID 122210026
ethane;4-[4-(1-methylpyridin-1-ium-4-yl)-2,1,3-benzothiadiazol-7-yl]-N,N-diphenylaniline
CID 178112718
2,4-diphenyl-6-[4-[4-[4-(1,2,2-triphenylethenyl)phenyl]phenyl]phenyl]-1,3,5-triazine
CID 138548269
4-[4-[(Z)-1,2-diphenyl-2-(4-pyridin-4-ylphenyl)ethenyl]phenyl]pyridine
CID 172894351

Frequently Asked Questions

What is the IUPAC name of 4,7-bis[4-[4-[2,2-bis(4-tert-butylphenyl)-1-phenylethenyl]phenyl]phenyl]-2,1,3-benzothiadiazole?
The IUPAC name of 4,7-bis[4-[4-[2,2-bis(4-tert-butylphenyl)-1-phenylethenyl]phenyl]phenyl]-2,1,3-benzothiadiazole (CID 142391258) is 4,7-bis[4-[4-[2,2-bis(4-tert-butylphenyl)-1-phenylethenyl]phenyl]phenyl]-2,1,3-benzothiadiazole.
What is the SMILES notation for 4,7-bis[4-[4-[2,2-bis(4-tert-butylphenyl)-1-phenylethenyl]phenyl]phenyl]-2,1,3-benzothiadiazole?
The canonical SMILES for 4,7-bis[4-[4-[2,2-bis(4-tert-butylphenyl)-1-phenylethenyl]phenyl]phenyl]-2,1,3-benzothiadiazole is CC(C)(C)c1ccc(C(=C(c2ccccc2)c2ccc(-c3ccc(-c4ccc(-c5ccc(-c6ccc(C(=C(c7ccc(C(C)(C)C)cc7)c7ccc(C(C)(C)C)cc7)c7ccccc7)cc6)cc5)c5nsnc45)cc3)cc2)c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of 4,7-bis[4-[4-[2,2-bis(4-tert-butylphenyl)-1-phenylethenyl]phenyl]phenyl]-2,1,3-benzothiadiazole?
The InChIKey is ZQYCYAGPJPJVQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H80N2S/c1-83(2,3)71-47-39-67(40-48-71)79(68-41-49-72(50-42-68)84(4,5)6)77(63-19-15-13-16-20-63)65-35-27-59(28-36-65)57-23-31-61(32-24-57)75-55-56-76(82-81(75)87-89-88-82)62-33-25-58(26-34-62)60-29-37-66(38-30-60)78(64-21-17-14-18-22-64)80(69-43-51-73(52-44-69)85(7,8)9)70-45-53-74(54-46-70)86(10,11)12/h13-56H,1-12H3.
What are the key properties of 4,7-bis[4-[4-[2,2-bis(4-tert-butylphenyl)-1-phenylethenyl]phenyl]phenyl]-2,1,3-benzothiadiazole?
4,7-bis[4-[4-[2,2-bis(4-tert-butylphenyl)-1-phenylethenyl]phenyl]phenyl]-2,1,3-benzothiadiazole has a molecular weight of 1173.67 g/mol, XLogP of 23.56, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-bis[4-[4-[2,2-bis(4-tert-butylphenyl)-1-phenylethenyl]phenyl]phenyl]-2,1,3-benzothiadiazole is sourced from PubChem (CID 142391258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).