4-[2-(2,1,3-benzothiadiazol-4-yl)ethenyl]-N,N-bis[4-[2-(2,1,3-benzothiadiazol-4-yl)ethenyl]phenyl]aniline

C42H27N7S3 — CID 141196089

IUPAC4-[2-(2,1,3-benzothiadiazol-4-yl)ethenyl]-N,N-bis[4-[2-(2,1,3-benzothiadiazol-4-yl)ethenyl]phenyl]aniline
SMILESC(=Cc1cccc2nsnc12)c1ccc(N(c2ccc(C=Cc3cccc4nsnc34)cc2)c2ccc(C=Cc3cccc4nsnc34)cc2)cc1
InChIInChI=1S/C42H27N7S3/c1-4-31(40-37(7-1)43-50-46-40)19-10-28-13-22-34(23-14-28)49(35-24-15-29(16-25-35)11-20-32-5-2-8-38-41(32)47-51-44-38)36-26-17-30(18-27-36)12-21-33-6-3-9-39-42(33)48-52-45-39/h1-27H
InChIKeyLYNAWRYPYQKWTM-UHFFFAOYSA-N
MW725.93 g/mol
LogP11.68
Rot. Bonds9

About 4-[2-(2,1,3-benzothiadiazol-4-yl)ethenyl]-N,N-bis[4-[2-(2,1,3-benzothiadiazol-4-yl)ethenyl]phenyl]aniline

4-[2-(2,1,3-benzothiadiazol-4-yl)ethenyl]-N,N-bis[4-[2-(2,1,3-benzothiadiazol-4-yl)ethenyl]phenyl]aniline (PubChem CID 141196089) has the molecular formula C42H27N7S3 and a molecular weight of 725.93 g/mol. Its IUPAC name is 4-[2-(2,1,3-benzothiadiazol-4-yl)ethenyl]-N,N-bis[4-[2-(2,1,3-benzothiadiazol-4-yl)ethenyl]phenyl]aniline.

Molecular Properties

Compound Name4-[2-(2,1,3-benzothiadiazol-4-yl)ethenyl]-N,N-bis[4-[2-(2,1,3-benzothiadiazol-4-yl)ethenyl]phenyl]aniline
PubChem CID141196089
Molecular FormulaC42H27N7S3
Molecular Weight725.93 g/mol
Exact Mass725.15
IUPAC Name4-[2-(2,1,3-benzothiadiazol-4-yl)ethenyl]-N,N-bis[4-[2-(2,1,3-benzothiadiazol-4-yl)ethenyl]phenyl]aniline
SMILESC(=Cc1cccc2nsnc12)c1ccc(N(c2ccc(C=Cc3cccc4nsnc34)cc2)c2ccc(C=Cc3cccc4nsnc34)cc2)cc1
InChIInChI=1S/C42H27N7S3/c1-4-31(40-37(7-1)43-50-46-40)19-10-28-13-22-34(23-14-28)49(35-24-15-29(16-25-35)11-20-32-5-2-8-38-41(32)47-51-44-38)36-26-17-30(18-27-36)12-21-33-6-3-9-39-42(33)48-52-45-39/h1-27H
InChIKeyLYNAWRYPYQKWTM-UHFFFAOYSA-N
XLogP11.68
TPSA80.58 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.93
LogP ≤ 511.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

5-[2-(2,1,3-benzothiadiazol-4-yl)ethenyl]-2-methylisoindole-1,3-dione
CID 123549205
N,N-diphenyl-4-[(E)-2-[4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]naphthalen-1-yl]ethenyl]aniline
CID 22089651
N,N-diphenyl-4-[(E)-2-[5-[4-[5-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]ethenyl]aniline
CID 102516014
N,N-diphenyl-4-[(E)-2-[4-[(E)-2-[4-(N-[4-[(E)-2-[4-[(E)-2-[4-(N-[4-[(E)-2-[4-[(E)-2-[4-(N-[4-[(E)-2-[4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]anilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]anilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]anilino)phenyl]ethenyl]phenyl]ethenyl]aniline
CID 177478696
1-N,1-N,4-N-triphenyl-4-N-[4-[2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]benzene-1,4-diamine
CID 66641192
N,N-diphenyl-4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]aniline
CID 139195314
N,N-diphenyl-2-[2-[4-(N-phenylanilino)phenyl]ethenyl]aniline
CID 161451306
4-methyl-N-(4-methylphenyl)-N-[4-[2-[2-[2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]aniline
CID 59920498
4-[2-(2,3-dimethoxyphenyl)ethenyl]-N,N-bis[4-[2-(2,3-dimethoxyphenyl)ethenyl]phenyl]aniline
CID 134974449
4-methyl-N-[4-[(E)-2-[2-[2-[(E)-2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl]phenyl]ethenyl]phenyl]-N-(4-methylphenyl)aniline
CID 67043605
4-methyl-N-(4-methylphenyl)-N-[4-[(E)-2-naphthalen-1-ylethenyl]phenyl]aniline
CID 58933310
N,N-diphenyl-4-[(E)-2-[3-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]ethenyl]aniline
CID 14366512

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,1,3-benzothiadiazol-4-yl)ethenyl]-N,N-bis[4-[2-(2,1,3-benzothiadiazol-4-yl)ethenyl]phenyl]aniline?
The IUPAC name of 4-[2-(2,1,3-benzothiadiazol-4-yl)ethenyl]-N,N-bis[4-[2-(2,1,3-benzothiadiazol-4-yl)ethenyl]phenyl]aniline (CID 141196089) is 4-[2-(2,1,3-benzothiadiazol-4-yl)ethenyl]-N,N-bis[4-[2-(2,1,3-benzothiadiazol-4-yl)ethenyl]phenyl]aniline.
What is the SMILES notation for 4-[2-(2,1,3-benzothiadiazol-4-yl)ethenyl]-N,N-bis[4-[2-(2,1,3-benzothiadiazol-4-yl)ethenyl]phenyl]aniline?
The canonical SMILES for 4-[2-(2,1,3-benzothiadiazol-4-yl)ethenyl]-N,N-bis[4-[2-(2,1,3-benzothiadiazol-4-yl)ethenyl]phenyl]aniline is C(=Cc1cccc2nsnc12)c1ccc(N(c2ccc(C=Cc3cccc4nsnc34)cc2)c2ccc(C=Cc3cccc4nsnc34)cc2)cc1.
What is the InChIKey of 4-[2-(2,1,3-benzothiadiazol-4-yl)ethenyl]-N,N-bis[4-[2-(2,1,3-benzothiadiazol-4-yl)ethenyl]phenyl]aniline?
The InChIKey is LYNAWRYPYQKWTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H27N7S3/c1-4-31(40-37(7-1)43-50-46-40)19-10-28-13-22-34(23-14-28)49(35-24-15-29(16-25-35)11-20-32-5-2-8-38-41(32)47-51-44-38)36-26-17-30(18-27-36)12-21-33-6-3-9-39-42(33)48-52-45-39/h1-27H.
What are the key properties of 4-[2-(2,1,3-benzothiadiazol-4-yl)ethenyl]-N,N-bis[4-[2-(2,1,3-benzothiadiazol-4-yl)ethenyl]phenyl]aniline?
4-[2-(2,1,3-benzothiadiazol-4-yl)ethenyl]-N,N-bis[4-[2-(2,1,3-benzothiadiazol-4-yl)ethenyl]phenyl]aniline has a molecular weight of 725.93 g/mol, XLogP of 11.68, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,1,3-benzothiadiazol-4-yl)ethenyl]-N,N-bis[4-[2-(2,1,3-benzothiadiazol-4-yl)ethenyl]phenyl]aniline is sourced from PubChem (CID 141196089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).