ethyl 5-[4-[N-(4-dibenzothiophen-3-ylphenyl)-4-(4-phenylphenyl)anilino]phenyl]-2-(2-phenylphenyl)-4-propanoylbenzoate

C66H49NO3S — CID 167169872

IUPACethyl 5-[4-[N-(4-dibenzothiophen-3-ylphenyl)-4-(4-phenylphenyl)anilino]phenyl]-2-(2-phenylphenyl)-4-propanoylbenzoate
SMILESCCOC(=O)c1cc(-c2ccc(N(c3ccc(-c4ccc(-c5ccccc5)cc4)cc3)c3ccc(-c4ccc5c(c4)sc4ccccc45)cc3)cc2)c(C(=O)CC)cc1-c1ccccc1-c1ccccc1
InChIInChI=1S/C66H49NO3S/c1-3-63(68)61-43-60(56-20-12-11-19-55(56)49-17-9-6-10-18-49)62(66(69)70-4-2)42-59(61)50-31-38-54(39-32-50)67(52-34-27-47(28-35-52)46-25-23-45(24-26-46)44-15-7-5-8-16-44)53-36-29-48(30-37-53)51-33-40-58-57-21-13-14-22-64(57)71-65(58)41-51/h5-43H,3-4H2,1-2H3
InChIKeyBIEUIZZNWYSQTN-UHFFFAOYSA-N
MW936.19 g/mol
LogP18.30
Rot. Bonds13

About ethyl 5-[4-[N-(4-dibenzothiophen-3-ylphenyl)-4-(4-phenylphenyl)anilino]phenyl]-2-(2-phenylphenyl)-4-propanoylbenzoate

ethyl 5-[4-[N-(4-dibenzothiophen-3-ylphenyl)-4-(4-phenylphenyl)anilino]phenyl]-2-(2-phenylphenyl)-4-propanoylbenzoate (PubChem CID 167169872) has the molecular formula C66H49NO3S and a molecular weight of 936.19 g/mol. Its IUPAC name is ethyl 5-[4-[N-(4-dibenzothiophen-3-ylphenyl)-4-(4-phenylphenyl)anilino]phenyl]-2-(2-phenylphenyl)-4-propanoylbenzoate.

Molecular Properties

Compound Nameethyl 5-[4-[N-(4-dibenzothiophen-3-ylphenyl)-4-(4-phenylphenyl)anilino]phenyl]-2-(2-phenylphenyl)-4-propanoylbenzoate
PubChem CID167169872
Molecular FormulaC66H49NO3S
Molecular Weight936.19 g/mol
Exact Mass935.34
IUPAC Nameethyl 5-[4-[N-(4-dibenzothiophen-3-ylphenyl)-4-(4-phenylphenyl)anilino]phenyl]-2-(2-phenylphenyl)-4-propanoylbenzoate
SMILESCCOC(=O)c1cc(-c2ccc(N(c3ccc(-c4ccc(-c5ccccc5)cc4)cc3)c3ccc(-c4ccc5c(c4)sc4ccccc45)cc3)cc2)c(C(=O)CC)cc1-c1ccccc1-c1ccccc1
InChIInChI=1S/C66H49NO3S/c1-3-63(68)61-43-60(56-20-12-11-19-55(56)49-17-9-6-10-18-49)62(66(69)70-4-2)42-59(61)50-31-38-54(39-32-50)67(52-34-27-47(28-35-52)46-25-23-45(24-26-46)44-15-7-5-8-16-44)53-36-29-48(30-37-53)51-33-40-58-57-21-13-14-22-64(57)71-65(58)41-51/h5-43H,3-4H2,1-2H3
InChIKeyBIEUIZZNWYSQTN-UHFFFAOYSA-N
XLogP18.30
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500936.19
LogP ≤ 518.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 5-[4-[N-(4-dibenzothiophen-3-ylphenyl)-4-(4-phenylphenyl)anilino]phenyl]-2-(2-phenylphenyl)-4-propanoylbenzoate 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

N-[4-(2-dibenzothiophen-3-ylphenyl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline;N-[4-(4-dibenzothiophen-3-ylphenyl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 159692895
ethyl 2-(2,4-dichlorophenyl)-5-phenyl-4-propanoylbenzoate
CID 142540959
diethyl 2-(3,5-dichlorophenyl)-5-[4-(4-phenyl-N-(2-phenylphenyl)anilino)phenyl]benzene-1,4-dicarboxylate
CID 138455767
N-[4-(3-dibenzothiophen-3-ylphenyl)phenyl]-N-[4-(3,5-diphenylphenyl)phenyl]-4-phenylaniline
CID 121261338
N-[4-(3-dibenzothiophen-3-ylphenyl)phenyl]-N,4-diphenylaniline
CID 118186818
N-[4-(4-phenylphenyl)phenyl]-N-tetraphenylen-2-yldibenzothiophen-3-amine
CID 139297951
N-dibenzothiophen-3-yl-N-(4-phenylphenyl)dibenzothiophen-3-amine
CID 154031425
N,4-diphenyl-N-[4-(7-phenyldibenzothiophen-3-yl)phenyl]aniline
CID 118186820
N-(4-naphthalen-1-ylphenyl)-N-[4-(6-phenylnaphthalen-1-yl)phenyl]dibenzothiophen-3-amine
CID 139355163
N-(4-dibenzothiophen-1-ylphenyl)-N-(4-dibenzothiophen-3-ylphenyl)-3-phenyl-2-(2-phenylphenyl)aniline
CID 168789864
4-phenyl-N-[4-(2-phenyldibenzothiophen-3-yl)phenyl]-N-[4-(4-phenylphenyl)phenyl]aniline
CID 135277463
N-(4-dibenzothiophen-3-ylphenyl)-N-(4-naphthalen-2-ylphenyl)-4-phenylaniline
CID 118640861

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-[N-(4-dibenzothiophen-3-ylphenyl)-4-(4-phenylphenyl)anilino]phenyl]-2-(2-phenylphenyl)-4-propanoylbenzoate?
The IUPAC name of ethyl 5-[4-[N-(4-dibenzothiophen-3-ylphenyl)-4-(4-phenylphenyl)anilino]phenyl]-2-(2-phenylphenyl)-4-propanoylbenzoate (CID 167169872) is ethyl 5-[4-[N-(4-dibenzothiophen-3-ylphenyl)-4-(4-phenylphenyl)anilino]phenyl]-2-(2-phenylphenyl)-4-propanoylbenzoate.
What is the SMILES notation for ethyl 5-[4-[N-(4-dibenzothiophen-3-ylphenyl)-4-(4-phenylphenyl)anilino]phenyl]-2-(2-phenylphenyl)-4-propanoylbenzoate?
The canonical SMILES for ethyl 5-[4-[N-(4-dibenzothiophen-3-ylphenyl)-4-(4-phenylphenyl)anilino]phenyl]-2-(2-phenylphenyl)-4-propanoylbenzoate is CCOC(=O)c1cc(-c2ccc(N(c3ccc(-c4ccc(-c5ccccc5)cc4)cc3)c3ccc(-c4ccc5c(c4)sc4ccccc45)cc3)cc2)c(C(=O)CC)cc1-c1ccccc1-c1ccccc1.
What is the InChIKey of ethyl 5-[4-[N-(4-dibenzothiophen-3-ylphenyl)-4-(4-phenylphenyl)anilino]phenyl]-2-(2-phenylphenyl)-4-propanoylbenzoate?
The InChIKey is BIEUIZZNWYSQTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H49NO3S/c1-3-63(68)61-43-60(56-20-12-11-19-55(56)49-17-9-6-10-18-49)62(66(69)70-4-2)42-59(61)50-31-38-54(39-32-50)67(52-34-27-47(28-35-52)46-25-23-45(24-26-46)44-15-7-5-8-16-44)53-36-29-48(30-37-53)51-33-40-58-57-21-13-14-22-64(57)71-65(58)41-51/h5-43H,3-4H2,1-2H3.
What are the key properties of ethyl 5-[4-[N-(4-dibenzothiophen-3-ylphenyl)-4-(4-phenylphenyl)anilino]phenyl]-2-(2-phenylphenyl)-4-propanoylbenzoate?
ethyl 5-[4-[N-(4-dibenzothiophen-3-ylphenyl)-4-(4-phenylphenyl)anilino]phenyl]-2-(2-phenylphenyl)-4-propanoylbenzoate has a molecular weight of 936.19 g/mol, XLogP of 18.30, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[4-[N-(4-dibenzothiophen-3-ylphenyl)-4-(4-phenylphenyl)anilino]phenyl]-2-(2-phenylphenyl)-4-propanoylbenzoate is sourced from PubChem (CID 167169872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).