4-[(E)-2-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenyl]ethenyl]-N,N-diphenylaniline

C35H26N2S — CID 10896445

IUPAC4-[(E)-2-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenyl]ethenyl]-N,N-diphenylaniline
SMILESC(=C/c1ccc(N(c2ccccc2)c2ccccc2)cc1)\c1ccc(/C=C/c2nc3ccccc3s2)cc1
InChIInChI=1S/C35H26N2S/c1-3-9-30(10-4-1)37(31-11-5-2-6-12-31)32-24-21-29(22-25-32)20-17-27-15-18-28(19-16-27)23-26-35-36-33-13-7-8-14-34(33)38-35/h1-26H/b20-17+,26-23+
InChIKeyJCRINETUFLBONI-REVCRRCWSA-N
MW506.67 g/mol
LogP10.11
Rot. Bonds7

About 4-[(E)-2-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenyl]ethenyl]-N,N-diphenylaniline

4-[(E)-2-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenyl]ethenyl]-N,N-diphenylaniline (PubChem CID 10896445) has the molecular formula C35H26N2S and a molecular weight of 506.67 g/mol. Its IUPAC name is 4-[(E)-2-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenyl]ethenyl]-N,N-diphenylaniline.

Molecular Properties

Compound Name4-[(E)-2-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenyl]ethenyl]-N,N-diphenylaniline
PubChem CID10896445
Molecular FormulaC35H26N2S
Molecular Weight506.67 g/mol
Exact Mass506.18
IUPAC Name4-[(E)-2-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenyl]ethenyl]-N,N-diphenylaniline
SMILESC(=C/c1ccc(N(c2ccccc2)c2ccccc2)cc1)\c1ccc(/C=C/c2nc3ccccc3s2)cc1
InChIInChI=1S/C35H26N2S/c1-3-9-30(10-4-1)37(31-11-5-2-6-12-31)32-24-21-29(22-25-32)20-17-27-15-18-28(19-16-27)23-26-35-36-33-13-7-8-14-34(33)38-35/h1-26H/b20-17+,26-23+
InChIKeyJCRINETUFLBONI-REVCRRCWSA-N
XLogP10.11
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.67
LogP ≤ 510.11
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-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N,N-dimethylaniline;ethane
CID 90760249
chloroform;N,N-diphenyl-4-[(E)-2-[2-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-6-yl]ethenyl]aniline
CID 139044492
4-[2-(5,6-dimethyl-1,3-benzothiazol-2-yl)ethenyl]-N,N-diphenylaniline
CID 3943071
2-[(E)-2-(4-ethenylphenyl)ethenyl]-1,3-benzothiazole
CID 20727324
4-[(1E,3E)-4-(1,3-benzothiazol-2-yl)buta-1,3-dienyl]-N,N-diiodoaniline
CID 163502609
2-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N-propylanilino]ethanol
CID 121278374
4-[2-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-5-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenyl]anilino]phenoxy]butanoic acid
CID 24814522
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-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
4-[4-(1,3-benzothiazol-2-yl)buta-1,3-dienyl]-N-methylaniline
CID 73097732
2-[(E)-2-(4-azidophenyl)ethenyl]-1,3-benzothiazole
CID 71665743

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenyl]ethenyl]-N,N-diphenylaniline?
The IUPAC name of 4-[(E)-2-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenyl]ethenyl]-N,N-diphenylaniline (CID 10896445) is 4-[(E)-2-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenyl]ethenyl]-N,N-diphenylaniline.
What is the SMILES notation for 4-[(E)-2-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenyl]ethenyl]-N,N-diphenylaniline?
The canonical SMILES for 4-[(E)-2-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenyl]ethenyl]-N,N-diphenylaniline is C(=C/c1ccc(N(c2ccccc2)c2ccccc2)cc1)\c1ccc(/C=C/c2nc3ccccc3s2)cc1.
What is the InChIKey of 4-[(E)-2-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenyl]ethenyl]-N,N-diphenylaniline?
The InChIKey is JCRINETUFLBONI-REVCRRCWSA-N. The full InChI is InChI=1S/C35H26N2S/c1-3-9-30(10-4-1)37(31-11-5-2-6-12-31)32-24-21-29(22-25-32)20-17-27-15-18-28(19-16-27)23-26-35-36-33-13-7-8-14-34(33)38-35/h1-26H/b20-17+,26-23+.
What are the key properties of 4-[(E)-2-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenyl]ethenyl]-N,N-diphenylaniline?
4-[(E)-2-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenyl]ethenyl]-N,N-diphenylaniline has a molecular weight of 506.67 g/mol, XLogP of 10.11, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenyl]ethenyl]-N,N-diphenylaniline is sourced from PubChem (CID 10896445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).