N,N-diphenyl-4-[(E)-2-[4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]-2,1,3-benzothiadiazol-7-yl]ethenyl]aniline

C46H34N4S — CID 66775980

IUPACN,N-diphenyl-4-[(E)-2-[4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]-2,1,3-benzothiadiazol-7-yl]ethenyl]aniline
SMILESC(=C/c1ccc(/C=C/c2ccc(N(c3ccccc3)c3ccccc3)cc2)c2nsnc12)\c1ccc(N(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C46H34N4S/c1-5-13-39(14-6-1)49(40-15-7-2-8-16-40)43-31-23-35(24-32-43)21-27-37-29-30-38(46-45(37)47-51-48-46)28-22-36-25-33-44(34-26-36)50(41-17-9-3-10-18-41)42-19-11-4-12-20-42/h1-34H/b27-21+,28-22+
InChIKeyVIGCQTBKIXJJHG-GPAWKIAZSA-N
MW674.87 g/mol
LogP12.97
Rot. Bonds10

About N,N-diphenyl-4-[(E)-2-[4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]-2,1,3-benzothiadiazol-7-yl]ethenyl]aniline

N,N-diphenyl-4-[(E)-2-[4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]-2,1,3-benzothiadiazol-7-yl]ethenyl]aniline (PubChem CID 66775980) has the molecular formula C46H34N4S and a molecular weight of 674.87 g/mol. Its IUPAC name is N,N-diphenyl-4-[(E)-2-[4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]-2,1,3-benzothiadiazol-7-yl]ethenyl]aniline.

Molecular Properties

Compound NameN,N-diphenyl-4-[(E)-2-[4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]-2,1,3-benzothiadiazol-7-yl]ethenyl]aniline
PubChem CID66775980
Molecular FormulaC46H34N4S
Molecular Weight674.87 g/mol
Exact Mass674.25
IUPAC NameN,N-diphenyl-4-[(E)-2-[4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]-2,1,3-benzothiadiazol-7-yl]ethenyl]aniline
SMILESC(=C/c1ccc(/C=C/c2ccc(N(c3ccccc3)c3ccccc3)cc2)c2nsnc12)\c1ccc(N(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C46H34N4S/c1-5-13-39(14-6-1)49(40-15-7-2-8-16-40)43-31-23-35(24-32-43)21-27-37-29-30-38(46-45(37)47-51-48-46)28-22-36-25-33-44(34-26-36)50(41-17-9-3-10-18-41)42-19-11-4-12-20-42/h1-34H/b27-21+,28-22+
InChIKeyVIGCQTBKIXJJHG-GPAWKIAZSA-N
XLogP12.97
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.87
LogP ≤ 512.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N,N-diphenyl-4-[(E)-2-[4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]-2,1,3-benzothiadiazol-7-yl]ethenyl]aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N,N-diphenyl-4-[(E)-2-[4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]-2,1,3-benzothiadiazol-7-yl]ethenyl]aniline?
The IUPAC name of N,N-diphenyl-4-[(E)-2-[4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]-2,1,3-benzothiadiazol-7-yl]ethenyl]aniline (CID 66775980) is N,N-diphenyl-4-[(E)-2-[4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]-2,1,3-benzothiadiazol-7-yl]ethenyl]aniline.
What is the SMILES notation for N,N-diphenyl-4-[(E)-2-[4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]-2,1,3-benzothiadiazol-7-yl]ethenyl]aniline?
The canonical SMILES for N,N-diphenyl-4-[(E)-2-[4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]-2,1,3-benzothiadiazol-7-yl]ethenyl]aniline is C(=C/c1ccc(/C=C/c2ccc(N(c3ccccc3)c3ccccc3)cc2)c2nsnc12)\c1ccc(N(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of N,N-diphenyl-4-[(E)-2-[4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]-2,1,3-benzothiadiazol-7-yl]ethenyl]aniline?
The InChIKey is VIGCQTBKIXJJHG-GPAWKIAZSA-N. The full InChI is InChI=1S/C46H34N4S/c1-5-13-39(14-6-1)49(40-15-7-2-8-16-40)43-31-23-35(24-32-43)21-27-37-29-30-38(46-45(37)47-51-48-46)28-22-36-25-33-44(34-26-36)50(41-17-9-3-10-18-41)42-19-11-4-12-20-42/h1-34H/b27-21+,28-22+.
What are the key properties of N,N-diphenyl-4-[(E)-2-[4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]-2,1,3-benzothiadiazol-7-yl]ethenyl]aniline?
N,N-diphenyl-4-[(E)-2-[4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]-2,1,3-benzothiadiazol-7-yl]ethenyl]aniline has a molecular weight of 674.87 g/mol, XLogP of 12.97, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diphenyl-4-[(E)-2-[4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]-2,1,3-benzothiadiazol-7-yl]ethenyl]aniline is sourced from PubChem (CID 66775980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).