benzyl 2-[4-(N-[4-[4-(1,2,2-triphenylethenyl)phenyl]phenyl]anilino)phenyl]sulfanylacetate

C53H41NO2S — CID 134394988

IUPACbenzyl 2-[4-(N-[4-[4-(1,2,2-triphenylethenyl)phenyl]phenyl]anilino)phenyl]sulfanylacetate
SMILESO=C(CSc1ccc(N(c2ccccc2)c2ccc(-c3ccc(C(=C(c4ccccc4)c4ccccc4)c4ccccc4)cc3)cc2)cc1)OCc1ccccc1
InChIInChI=1S/C53H41NO2S/c55-51(56-38-40-16-6-1-7-17-40)39-57-50-36-34-49(35-37-50)54(47-24-14-5-15-25-47)48-32-30-42(31-33-48)41-26-28-46(29-27-41)53(45-22-12-4-13-23-45)52(43-18-8-2-9-19-43)44-20-10-3-11-21-44/h1-37H,38-39H2
InChIKeyPUQZVSVZHMFFEG-UHFFFAOYSA-N
MW755.98 g/mol
LogP13.67
Rot. Bonds13

About benzyl 2-[4-(N-[4-[4-(1,2,2-triphenylethenyl)phenyl]phenyl]anilino)phenyl]sulfanylacetate

benzyl 2-[4-(N-[4-[4-(1,2,2-triphenylethenyl)phenyl]phenyl]anilino)phenyl]sulfanylacetate (PubChem CID 134394988) has the molecular formula C53H41NO2S and a molecular weight of 755.98 g/mol. Its IUPAC name is benzyl 2-[4-(N-[4-[4-(1,2,2-triphenylethenyl)phenyl]phenyl]anilino)phenyl]sulfanylacetate.

Molecular Properties

Compound Namebenzyl 2-[4-(N-[4-[4-(1,2,2-triphenylethenyl)phenyl]phenyl]anilino)phenyl]sulfanylacetate
PubChem CID134394988
Molecular FormulaC53H41NO2S
Molecular Weight755.98 g/mol
Exact Mass755.29
IUPAC Namebenzyl 2-[4-(N-[4-[4-(1,2,2-triphenylethenyl)phenyl]phenyl]anilino)phenyl]sulfanylacetate
SMILESO=C(CSc1ccc(N(c2ccccc2)c2ccc(-c3ccc(C(=C(c4ccccc4)c4ccccc4)c4ccccc4)cc3)cc2)cc1)OCc1ccccc1
InChIInChI=1S/C53H41NO2S/c55-51(56-38-40-16-6-1-7-17-40)39-57-50-36-34-49(35-37-50)54(47-24-14-5-15-25-47)48-32-30-42(31-33-48)41-26-28-46(29-27-41)53(45-22-12-4-13-23-45)52(43-18-8-2-9-19-43)44-20-10-3-11-21-44/h1-37H,38-39H2
InChIKeyPUQZVSVZHMFFEG-UHFFFAOYSA-N
XLogP13.67
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.98
LogP ≤ 513.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze benzyl 2-[4-(N-[4-[4-(1,2,2-triphenylethenyl)phenyl]phenyl]anilino)phenyl]sulfanylacetate with MolForge

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

Launch Full Analysis

Related Compounds

benzyl 2-(4-methylphenyl)sulfanylacetate
CID 162405759
benzyl 2-(4-cyanophenyl)sulfanylacetate
CID 22666601
(4-chlorophenyl)methyl 2-phenylsulfanylacetate
CID 533039
[4-[4-(N-[4-[4-(acetyloxymethyl)phenyl]phenyl]-4-phenylanilino)phenyl]phenyl]methyl acetate
CID 14669999
(4-methoxyphenyl)methyl 2-phenylsulfanylacetate
CID 533038
benzyl 2-(3-aminophenyl)sulfanylacetate
CID 69441434
ethyl 4-(N-[4-[4-(N-(4-ethoxycarbonylphenyl)anilino)phenyl]phenyl]anilino)benzoate
CID 69243202
benzyl 2-methylsulfanylacetate
CID 89146896
ethyl 2-(2-oxo-2-phenylmethoxyethyl)sulfanylacetate
CID 4101849
[4-[4-(2-methylprop-2-enoyloxymethyl)-N-(4-phenylphenyl)anilino]phenyl]methyl 2-methylprop-2-enoate
CID 59832811
6-[(E)-1,2-diphenyl-2-[6-(N-phenylanilino)naphthalen-2-yl]ethenyl]-N,N-diphenylnaphthalen-2-amine
CID 58667564
ethyl 4-[4-(N-[4-(4-ethoxycarbonylphenyl)phenyl]-4-phenylanilino)phenyl]benzoate
CID 14669998

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[4-(N-[4-[4-(1,2,2-triphenylethenyl)phenyl]phenyl]anilino)phenyl]sulfanylacetate?
The IUPAC name of benzyl 2-[4-(N-[4-[4-(1,2,2-triphenylethenyl)phenyl]phenyl]anilino)phenyl]sulfanylacetate (CID 134394988) is benzyl 2-[4-(N-[4-[4-(1,2,2-triphenylethenyl)phenyl]phenyl]anilino)phenyl]sulfanylacetate.
What is the SMILES notation for benzyl 2-[4-(N-[4-[4-(1,2,2-triphenylethenyl)phenyl]phenyl]anilino)phenyl]sulfanylacetate?
The canonical SMILES for benzyl 2-[4-(N-[4-[4-(1,2,2-triphenylethenyl)phenyl]phenyl]anilino)phenyl]sulfanylacetate is O=C(CSc1ccc(N(c2ccccc2)c2ccc(-c3ccc(C(=C(c4ccccc4)c4ccccc4)c4ccccc4)cc3)cc2)cc1)OCc1ccccc1.
What is the InChIKey of benzyl 2-[4-(N-[4-[4-(1,2,2-triphenylethenyl)phenyl]phenyl]anilino)phenyl]sulfanylacetate?
The InChIKey is PUQZVSVZHMFFEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H41NO2S/c55-51(56-38-40-16-6-1-7-17-40)39-57-50-36-34-49(35-37-50)54(47-24-14-5-15-25-47)48-32-30-42(31-33-48)41-26-28-46(29-27-41)53(45-22-12-4-13-23-45)52(43-18-8-2-9-19-43)44-20-10-3-11-21-44/h1-37H,38-39H2.
What are the key properties of benzyl 2-[4-(N-[4-[4-(1,2,2-triphenylethenyl)phenyl]phenyl]anilino)phenyl]sulfanylacetate?
benzyl 2-[4-(N-[4-[4-(1,2,2-triphenylethenyl)phenyl]phenyl]anilino)phenyl]sulfanylacetate has a molecular weight of 755.98 g/mol, XLogP of 13.67, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[4-(N-[4-[4-(1,2,2-triphenylethenyl)phenyl]phenyl]anilino)phenyl]sulfanylacetate is sourced from PubChem (CID 134394988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).