4-[4-[2-(4-methylphenyl)-1,2-diphenylethenyl]phenyl]-7-[4-(1,2,2-triphenylethenyl)phenyl]-2,1,3-benzothiadiazole

C59H42N2S — CID 123446460

IUPAC4-[4-[2-(4-methylphenyl)-1,2-diphenylethenyl]phenyl]-7-[4-(1,2,2-triphenylethenyl)phenyl]-2,1,3-benzothiadiazole
SMILESCc1ccc(C(=C(c2ccccc2)c2ccc(-c3ccc(-c4ccc(C(=C(c5ccccc5)c5ccccc5)c5ccccc5)cc4)c4nsnc34)cc2)c2ccccc2)cc1
InChIInChI=1S/C59H42N2S/c1-41-27-29-49(30-28-41)55(46-21-11-4-12-22-46)57(48-25-15-6-16-26-48)51-37-33-43(34-38-51)53-40-39-52(58-59(53)61-62-60-58)42-31-35-50(36-32-42)56(47-23-13-5-14-24-47)54(44-17-7-2-8-18-44)45-19-9-3-10-20-45/h2-40H,1H3
InChIKeyPYUQORYXVSGNKN-UHFFFAOYSA-N
MW811.07 g/mol
LogP15.35
Rot. Bonds10

About 4-[4-[2-(4-methylphenyl)-1,2-diphenylethenyl]phenyl]-7-[4-(1,2,2-triphenylethenyl)phenyl]-2,1,3-benzothiadiazole

4-[4-[2-(4-methylphenyl)-1,2-diphenylethenyl]phenyl]-7-[4-(1,2,2-triphenylethenyl)phenyl]-2,1,3-benzothiadiazole (PubChem CID 123446460) has the molecular formula C59H42N2S and a molecular weight of 811.07 g/mol. Its IUPAC name is 4-[4-[2-(4-methylphenyl)-1,2-diphenylethenyl]phenyl]-7-[4-(1,2,2-triphenylethenyl)phenyl]-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name4-[4-[2-(4-methylphenyl)-1,2-diphenylethenyl]phenyl]-7-[4-(1,2,2-triphenylethenyl)phenyl]-2,1,3-benzothiadiazole
PubChem CID123446460
Molecular FormulaC59H42N2S
Molecular Weight811.07 g/mol
Exact Mass810.31
IUPAC Name4-[4-[2-(4-methylphenyl)-1,2-diphenylethenyl]phenyl]-7-[4-(1,2,2-triphenylethenyl)phenyl]-2,1,3-benzothiadiazole
SMILESCc1ccc(C(=C(c2ccccc2)c2ccc(-c3ccc(-c4ccc(C(=C(c5ccccc5)c5ccccc5)c5ccccc5)cc4)c4nsnc34)cc2)c2ccccc2)cc1
InChIInChI=1S/C59H42N2S/c1-41-27-29-49(30-28-41)55(46-21-11-4-12-22-46)57(48-25-15-6-16-26-48)51-37-33-43(34-38-51)53-40-39-52(58-59(53)61-62-60-58)42-31-35-50(36-32-42)56(47-23-13-5-14-24-47)54(44-17-7-2-8-18-44)45-19-9-3-10-20-45/h2-40H,1H3
InChIKeyPYUQORYXVSGNKN-UHFFFAOYSA-N
XLogP15.35
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.07
LogP ≤ 515.35
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

4,7-bis[4-[4-[2,2-bis(4-tert-butylphenyl)-1-phenylethenyl]phenyl]phenyl]-2,1,3-benzothiadiazole
CID 142391258
4-methyl-N-[4-[4-[4-(N-(4-methylphenyl)anilino)phenyl]-2,1,3-benzothiadiazol-7-yl]phenyl]-N-phenylaniline
CID 122234035
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
4-(7-methyl-2,1,3-benzothiadiazol-4-yl)benzoic acid
CID 90335060
4,7-bis[4-(1,2,2-triphenylethenyl)phenyl]-2,1,3-benzothiadiazole-5,6-diamine
CID 135141003
1,3,5-tris[4-[(E)-2-(4-methylphenyl)-1,2-diphenylethenyl]phenyl]benzene
CID 170669630
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
2,8-bis[4-(1,2,2-triphenylethenyl)phenyl]-5-thia-11λ4-selena-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1,3,6,8,10,11-hexaene
CID 153457486
5,10-bis(4-methylphenyl)-[2,1,3]benzothiadiazolo[7,6-g][2,1,3]benzothiadiazole
CID 166512382
1-[2,2-bis(4-methylphenyl)-1-[4-[4-[(Z)-2-(4-methylphenyl)-1,2-diphenylethenyl]phenoxy]phenyl]ethenyl]-4-methylbenzene
CID 58942110
ethane;4-[4-(1-methylpyridin-1-ium-4-yl)-2,1,3-benzothiadiazol-7-yl]-N,N-diphenylaniline
CID 178112718
4-[3-(4-methylphenyl)phenanthro[9,10-d]imidazol-2-yl]-7-phenyl-2,1,3-benzothiadiazole
CID 177392867

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(4-methylphenyl)-1,2-diphenylethenyl]phenyl]-7-[4-(1,2,2-triphenylethenyl)phenyl]-2,1,3-benzothiadiazole?
The IUPAC name of 4-[4-[2-(4-methylphenyl)-1,2-diphenylethenyl]phenyl]-7-[4-(1,2,2-triphenylethenyl)phenyl]-2,1,3-benzothiadiazole (CID 123446460) is 4-[4-[2-(4-methylphenyl)-1,2-diphenylethenyl]phenyl]-7-[4-(1,2,2-triphenylethenyl)phenyl]-2,1,3-benzothiadiazole.
What is the SMILES notation for 4-[4-[2-(4-methylphenyl)-1,2-diphenylethenyl]phenyl]-7-[4-(1,2,2-triphenylethenyl)phenyl]-2,1,3-benzothiadiazole?
The canonical SMILES for 4-[4-[2-(4-methylphenyl)-1,2-diphenylethenyl]phenyl]-7-[4-(1,2,2-triphenylethenyl)phenyl]-2,1,3-benzothiadiazole is Cc1ccc(C(=C(c2ccccc2)c2ccc(-c3ccc(-c4ccc(C(=C(c5ccccc5)c5ccccc5)c5ccccc5)cc4)c4nsnc34)cc2)c2ccccc2)cc1.
What is the InChIKey of 4-[4-[2-(4-methylphenyl)-1,2-diphenylethenyl]phenyl]-7-[4-(1,2,2-triphenylethenyl)phenyl]-2,1,3-benzothiadiazole?
The InChIKey is PYUQORYXVSGNKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H42N2S/c1-41-27-29-49(30-28-41)55(46-21-11-4-12-22-46)57(48-25-15-6-16-26-48)51-37-33-43(34-38-51)53-40-39-52(58-59(53)61-62-60-58)42-31-35-50(36-32-42)56(47-23-13-5-14-24-47)54(44-17-7-2-8-18-44)45-19-9-3-10-20-45/h2-40H,1H3.
What are the key properties of 4-[4-[2-(4-methylphenyl)-1,2-diphenylethenyl]phenyl]-7-[4-(1,2,2-triphenylethenyl)phenyl]-2,1,3-benzothiadiazole?
4-[4-[2-(4-methylphenyl)-1,2-diphenylethenyl]phenyl]-7-[4-(1,2,2-triphenylethenyl)phenyl]-2,1,3-benzothiadiazole has a molecular weight of 811.07 g/mol, XLogP of 15.35, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(4-methylphenyl)-1,2-diphenylethenyl]phenyl]-7-[4-(1,2,2-triphenylethenyl)phenyl]-2,1,3-benzothiadiazole is sourced from PubChem (CID 123446460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).