diethyl 2-(2-chlorophenyl)-5-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]benzene-1,4-dicarboxylate

C54H42ClNO4 — CID 138455792

IUPACdiethyl 2-(2-chlorophenyl)-5-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]benzene-1,4-dicarboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2Cl)c(C(=O)OCC)cc1-c1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccccc4)cc3)cc2)cc1
InChIInChI=1S/C54H42ClNO4/c1-3-59-53(57)50-36-49(47-17-11-12-18-52(47)55)51(54(58)60-4-2)35-48(50)43-21-19-39(20-22-43)42-27-33-46(34-28-42)56(44-29-23-40(24-30-44)37-13-7-5-8-14-37)45-31-25-41(26-32-45)38-15-9-6-10-16-38/h5-36H,3-4H2,1-2H3
InChIKeyAEYGIZPWKNOYRX-UHFFFAOYSA-N
MW804.39 g/mol
LogP14.50
Rot. Bonds12

About diethyl 2-(2-chlorophenyl)-5-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]benzene-1,4-dicarboxylate

diethyl 2-(2-chlorophenyl)-5-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]benzene-1,4-dicarboxylate (PubChem CID 138455792) has the molecular formula C54H42ClNO4 and a molecular weight of 804.39 g/mol. Its IUPAC name is diethyl 2-(2-chlorophenyl)-5-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-(2-chlorophenyl)-5-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]benzene-1,4-dicarboxylate
PubChem CID138455792
Molecular FormulaC54H42ClNO4
Molecular Weight804.39 g/mol
Exact Mass803.28
IUPAC Namediethyl 2-(2-chlorophenyl)-5-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]benzene-1,4-dicarboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2Cl)c(C(=O)OCC)cc1-c1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccccc4)cc3)cc2)cc1
InChIInChI=1S/C54H42ClNO4/c1-3-59-53(57)50-36-49(47-17-11-12-18-52(47)55)51(54(58)60-4-2)35-48(50)43-21-19-39(20-22-43)42-27-33-46(34-28-42)56(44-29-23-40(24-30-44)37-13-7-5-8-14-37)45-31-25-41(26-32-45)38-15-9-6-10-16-38/h5-36H,3-4H2,1-2H3
InChIKeyAEYGIZPWKNOYRX-UHFFFAOYSA-N
XLogP14.50
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.39
LogP ≤ 514.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze diethyl 2-(2-chlorophenyl)-5-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]benzene-1,4-dicarboxylate with MolForge

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Related Compounds

diethyl 2-(2-chlorophenyl)-5-(4-chlorophenyl)benzene-1,4-dicarboxylate
CID 138461804
diethyl 2-(3,5-dichlorophenyl)-5-[4-(4-phenyl-N-(2-phenylphenyl)anilino)phenyl]benzene-1,4-dicarboxylate
CID 138455767
ethyl 5-[4-[N-(4-dibenzothiophen-3-ylphenyl)-4-(4-phenylphenyl)anilino]phenyl]-2-(2-phenylphenyl)-4-propanoylbenzoate
CID 167169872
ethyl 2-(2,4-dichlorophenyl)-5-phenyl-4-propanoylbenzoate
CID 142540959
ethyl 4-[4-(N-[4-(4-ethoxycarbonylphenyl)phenyl]-4-phenylanilino)phenyl]benzoate
CID 14669998
diethyl 2-[2-[4-[N-(9,9-dimethylfluoren-2-yl)-4-[(2E,4Z)-hexa-2,4-dien-3-yl]anilino]phenyl]phenyl]-5-phenylbenzene-1,4-dicarboxylate
CID 167199807
ethyl 6-chloro-4-(2-chlorophenyl)pyridine-3-carboxylate
CID 87890311
ethyl 4-(N-[4-[4-(N-(4-ethoxycarbonylphenyl)anilino)phenyl]phenyl]anilino)benzoate
CID 69243202
diethyl 2-[4-(N-[4-(2,5-diformyl-4-naphthalen-2-ylphenyl)phenyl]-4-methylanilino)phenyl]-5-naphthalen-2-ylbenzene-1,4-dicarboxylate
CID 147555954
ethyl 4-nitro-2,5-diphenylbenzoate
CID 164670587
4-phenyl-N-[4-(2-phenylphenyl)phenyl]-N-[4-(4-phenylphenyl)phenyl]aniline
CID 146665483
ethyl 2-ethoxy-4-phenylbenzoate
CID 22494159

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(2-chlorophenyl)-5-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]benzene-1,4-dicarboxylate?
The IUPAC name of diethyl 2-(2-chlorophenyl)-5-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]benzene-1,4-dicarboxylate (CID 138455792) is diethyl 2-(2-chlorophenyl)-5-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]benzene-1,4-dicarboxylate.
What is the SMILES notation for diethyl 2-(2-chlorophenyl)-5-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]benzene-1,4-dicarboxylate?
The canonical SMILES for diethyl 2-(2-chlorophenyl)-5-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]benzene-1,4-dicarboxylate is CCOC(=O)c1cc(-c2ccccc2Cl)c(C(=O)OCC)cc1-c1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccccc4)cc3)cc2)cc1.
What is the InChIKey of diethyl 2-(2-chlorophenyl)-5-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]benzene-1,4-dicarboxylate?
The InChIKey is AEYGIZPWKNOYRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H42ClNO4/c1-3-59-53(57)50-36-49(47-17-11-12-18-52(47)55)51(54(58)60-4-2)35-48(50)43-21-19-39(20-22-43)42-27-33-46(34-28-42)56(44-29-23-40(24-30-44)37-13-7-5-8-14-37)45-31-25-41(26-32-45)38-15-9-6-10-16-38/h5-36H,3-4H2,1-2H3.
What are the key properties of diethyl 2-(2-chlorophenyl)-5-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]benzene-1,4-dicarboxylate?
diethyl 2-(2-chlorophenyl)-5-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]benzene-1,4-dicarboxylate has a molecular weight of 804.39 g/mol, XLogP of 14.50, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(2-chlorophenyl)-5-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]benzene-1,4-dicarboxylate is sourced from PubChem (CID 138455792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).