diethyl 2-(3,5-dichlorophenyl)-5-[4-(4-phenyl-N-(2-phenylphenyl)anilino)phenyl]benzene-1,4-dicarboxylate

C48H37Cl2NO4 — CID 138455767

IUPACdiethyl 2-(3,5-dichlorophenyl)-5-[4-(4-phenyl-N-(2-phenylphenyl)anilino)phenyl]benzene-1,4-dicarboxylate
SMILESCCOC(=O)c1cc(-c2cc(Cl)cc(Cl)c2)c(C(=O)OCC)cc1-c1ccc(N(c2ccc(-c3ccccc3)cc2)c2ccccc2-c2ccccc2)cc1
InChIInChI=1S/C48H37Cl2NO4/c1-3-54-47(52)44-31-43(36-27-37(49)29-38(50)28-36)45(48(53)55-4-2)30-42(44)35-21-25-40(26-22-35)51(39-23-19-33(20-24-39)32-13-7-5-8-14-32)46-18-12-11-17-41(46)34-15-9-6-10-16-34/h5-31H,3-4H2,1-2H3
InChIKeyPWKWZHYYOLOSLC-UHFFFAOYSA-N
MW762.73 g/mol
LogP13.48
Rot. Bonds11

About diethyl 2-(3,5-dichlorophenyl)-5-[4-(4-phenyl-N-(2-phenylphenyl)anilino)phenyl]benzene-1,4-dicarboxylate

diethyl 2-(3,5-dichlorophenyl)-5-[4-(4-phenyl-N-(2-phenylphenyl)anilino)phenyl]benzene-1,4-dicarboxylate (PubChem CID 138455767) has the molecular formula C48H37Cl2NO4 and a molecular weight of 762.73 g/mol. Its IUPAC name is diethyl 2-(3,5-dichlorophenyl)-5-[4-(4-phenyl-N-(2-phenylphenyl)anilino)phenyl]benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-(3,5-dichlorophenyl)-5-[4-(4-phenyl-N-(2-phenylphenyl)anilino)phenyl]benzene-1,4-dicarboxylate
PubChem CID138455767
Molecular FormulaC48H37Cl2NO4
Molecular Weight762.73 g/mol
Exact Mass761.21
IUPAC Namediethyl 2-(3,5-dichlorophenyl)-5-[4-(4-phenyl-N-(2-phenylphenyl)anilino)phenyl]benzene-1,4-dicarboxylate
SMILESCCOC(=O)c1cc(-c2cc(Cl)cc(Cl)c2)c(C(=O)OCC)cc1-c1ccc(N(c2ccc(-c3ccccc3)cc2)c2ccccc2-c2ccccc2)cc1
InChIInChI=1S/C48H37Cl2NO4/c1-3-54-47(52)44-31-43(36-27-37(49)29-38(50)28-36)45(48(53)55-4-2)30-42(44)35-21-25-40(26-22-35)51(39-23-19-33(20-24-39)32-13-7-5-8-14-32)46-18-12-11-17-41(46)34-15-9-6-10-16-34/h5-31H,3-4H2,1-2H3
InChIKeyPWKWZHYYOLOSLC-UHFFFAOYSA-N
XLogP13.48
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.73
LogP ≤ 513.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze diethyl 2-(3,5-dichlorophenyl)-5-[4-(4-phenyl-N-(2-phenylphenyl)anilino)phenyl]benzene-1,4-dicarboxylate with MolForge

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Related Compounds

diethyl 2-(2-chlorophenyl)-5-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]benzene-1,4-dicarboxylate
CID 138455792
diethyl 2-(2-chlorophenyl)-5-(4-chlorophenyl)benzene-1,4-dicarboxylate
CID 138461804
2-phenyl-N-(4-phenylphenyl)-N-[4-[2-[4-(4-phenyl-N-(2-phenylphenyl)anilino)phenyl]phenyl]phenyl]aniline
CID 121387002
5-chloro-1-N,1-N-diphenyl-3-N-(2-phenylphenyl)-3-N-(4-phenylphenyl)benzene-1,3-diamine
CID 164738275
ethyl 5-[4-[N-(4-dibenzothiophen-3-ylphenyl)-4-(4-phenylphenyl)anilino]phenyl]-2-(2-phenylphenyl)-4-propanoylbenzoate
CID 167169872
ethyl 4-nitro-2,5-diphenylbenzoate
CID 164670587
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
N-[4-(3,4-diphenylphenyl)phenyl]-N,2-bis(4-phenylphenyl)aniline
CID 164831679
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
N-(4-phenylphenyl)-2-[2-(2-phenylphenyl)phenyl]-N-[4-(2-phenylphenyl)phenyl]aniline
CID 172502867
diethyl 2-chloro-4-phenylazulene-1,3-dicarboxylate
CID 10500140

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(3,5-dichlorophenyl)-5-[4-(4-phenyl-N-(2-phenylphenyl)anilino)phenyl]benzene-1,4-dicarboxylate?
The IUPAC name of diethyl 2-(3,5-dichlorophenyl)-5-[4-(4-phenyl-N-(2-phenylphenyl)anilino)phenyl]benzene-1,4-dicarboxylate (CID 138455767) is diethyl 2-(3,5-dichlorophenyl)-5-[4-(4-phenyl-N-(2-phenylphenyl)anilino)phenyl]benzene-1,4-dicarboxylate.
What is the SMILES notation for diethyl 2-(3,5-dichlorophenyl)-5-[4-(4-phenyl-N-(2-phenylphenyl)anilino)phenyl]benzene-1,4-dicarboxylate?
The canonical SMILES for diethyl 2-(3,5-dichlorophenyl)-5-[4-(4-phenyl-N-(2-phenylphenyl)anilino)phenyl]benzene-1,4-dicarboxylate is CCOC(=O)c1cc(-c2cc(Cl)cc(Cl)c2)c(C(=O)OCC)cc1-c1ccc(N(c2ccc(-c3ccccc3)cc2)c2ccccc2-c2ccccc2)cc1.
What is the InChIKey of diethyl 2-(3,5-dichlorophenyl)-5-[4-(4-phenyl-N-(2-phenylphenyl)anilino)phenyl]benzene-1,4-dicarboxylate?
The InChIKey is PWKWZHYYOLOSLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H37Cl2NO4/c1-3-54-47(52)44-31-43(36-27-37(49)29-38(50)28-36)45(48(53)55-4-2)30-42(44)35-21-25-40(26-22-35)51(39-23-19-33(20-24-39)32-13-7-5-8-14-32)46-18-12-11-17-41(46)34-15-9-6-10-16-34/h5-31H,3-4H2,1-2H3.
What are the key properties of diethyl 2-(3,5-dichlorophenyl)-5-[4-(4-phenyl-N-(2-phenylphenyl)anilino)phenyl]benzene-1,4-dicarboxylate?
diethyl 2-(3,5-dichlorophenyl)-5-[4-(4-phenyl-N-(2-phenylphenyl)anilino)phenyl]benzene-1,4-dicarboxylate has a molecular weight of 762.73 g/mol, XLogP of 13.48, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(3,5-dichlorophenyl)-5-[4-(4-phenyl-N-(2-phenylphenyl)anilino)phenyl]benzene-1,4-dicarboxylate is sourced from PubChem (CID 138455767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).