diethyl 4-[10-[3,4-bis(ethoxycarbonyl)phenyl]-2,6-ditert-butylanthracen-9-yl]benzene-1,2-dicarboxylate

C46H50O8 — CID 142725662

IUPACdiethyl 4-[10-[3,4-bis(ethoxycarbonyl)phenyl]-2,6-ditert-butylanthracen-9-yl]benzene-1,2-dicarboxylate
SMILESCCOC(=O)c1ccc(-c2c3ccc(C(C)(C)C)cc3c(-c3ccc(C(=O)OCC)c(C(=O)OCC)c3)c3ccc(C(C)(C)C)cc23)cc1C(=O)OCC
InChIInChI=1S/C46H50O8/c1-11-51-41(47)33-19-15-27(23-37(33)43(49)53-13-3)39-31-21-17-30(46(8,9)10)26-36(31)40(32-22-18-29(25-35(32)39)45(5,6)7)28-16-20-34(42(48)52-12-2)38(24-28)44(50)54-14-4/h15-26H,11-14H2,1-10H3
InChIKeyGSNMLASEQMVYOG-UHFFFAOYSA-N
MW730.90 g/mol
LogP10.63
Rot. Bonds10

About diethyl 4-[10-[3,4-bis(ethoxycarbonyl)phenyl]-2,6-ditert-butylanthracen-9-yl]benzene-1,2-dicarboxylate

diethyl 4-[10-[3,4-bis(ethoxycarbonyl)phenyl]-2,6-ditert-butylanthracen-9-yl]benzene-1,2-dicarboxylate (PubChem CID 142725662) has the molecular formula C46H50O8 and a molecular weight of 730.90 g/mol. Its IUPAC name is diethyl 4-[10-[3,4-bis(ethoxycarbonyl)phenyl]-2,6-ditert-butylanthracen-9-yl]benzene-1,2-dicarboxylate.

Molecular Properties

Compound Namediethyl 4-[10-[3,4-bis(ethoxycarbonyl)phenyl]-2,6-ditert-butylanthracen-9-yl]benzene-1,2-dicarboxylate
PubChem CID142725662
Molecular FormulaC46H50O8
Molecular Weight730.90 g/mol
Exact Mass730.35
IUPAC Namediethyl 4-[10-[3,4-bis(ethoxycarbonyl)phenyl]-2,6-ditert-butylanthracen-9-yl]benzene-1,2-dicarboxylate
SMILESCCOC(=O)c1ccc(-c2c3ccc(C(C)(C)C)cc3c(-c3ccc(C(=O)OCC)c(C(=O)OCC)c3)c3ccc(C(C)(C)C)cc23)cc1C(=O)OCC
InChIInChI=1S/C46H50O8/c1-11-51-41(47)33-19-15-27(23-37(33)43(49)53-13-3)39-31-21-17-30(46(8,9)10)26-36(31)40(32-22-18-29(25-35(32)39)45(5,6)7)28-16-20-34(42(48)52-12-2)38(24-28)44(50)54-14-4/h15-26H,11-14H2,1-10H3
InChIKeyGSNMLASEQMVYOG-UHFFFAOYSA-N
XLogP10.63
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.90
LogP ≤ 510.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze diethyl 4-[10-[3,4-bis(ethoxycarbonyl)phenyl]-2,6-ditert-butylanthracen-9-yl]benzene-1,2-dicarboxylate 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

4-[10-(4-aminophenyl)-2,6-ditert-butylanthracen-9-yl]aniline
CID 144640366
bis(2-methylidenebutyl) 4-tert-butylbenzene-1,2-dicarboxylate
CID 171777491
ethyl 5-tert-butyl-2-ethoxycarbonyloxybenzoate
CID 122517402
2-O-(2,2-dimethylpropyl) 1-O-ethyl 4-fluorobenzene-1,2-dicarboxylate
CID 69124983
1-O-(2,2-dimethylpropyl) 2-O-ethyl 4-chlorobenzene-1,2-dicarboxylate
CID 23502380
diethyl 4-chlorobenzene-1,2-dicarboxylate
CID 14910056
ethyl 2-fluoro-5-[4-(trifluoromethyl)phenyl]benzoate
CID 134628237
ethyl 2-amino-4-[4-(trifluoromethyl)phenyl]benzoate
CID 134624138
ethyl 2-(4-aminophenyl)-5-(4-tert-butylphenyl)-1H-pyrrole-3-carboxylate
CID 170695718
ethyl 4-[3,5-bis(trifluoromethyl)phenyl]-7-(trifluoromethyl)quinoline-3-carboxylate
CID 59205201
ethyl 4-amino-2-(4-tert-butylphenyl)pyrimidine-5-carboxylate
CID 82168426
tetraethyl pentacene-2,3,9,10-tetracarboxylate
CID 102587612

Frequently Asked Questions

What is the IUPAC name of diethyl 4-[10-[3,4-bis(ethoxycarbonyl)phenyl]-2,6-ditert-butylanthracen-9-yl]benzene-1,2-dicarboxylate?
The IUPAC name of diethyl 4-[10-[3,4-bis(ethoxycarbonyl)phenyl]-2,6-ditert-butylanthracen-9-yl]benzene-1,2-dicarboxylate (CID 142725662) is diethyl 4-[10-[3,4-bis(ethoxycarbonyl)phenyl]-2,6-ditert-butylanthracen-9-yl]benzene-1,2-dicarboxylate.
What is the SMILES notation for diethyl 4-[10-[3,4-bis(ethoxycarbonyl)phenyl]-2,6-ditert-butylanthracen-9-yl]benzene-1,2-dicarboxylate?
The canonical SMILES for diethyl 4-[10-[3,4-bis(ethoxycarbonyl)phenyl]-2,6-ditert-butylanthracen-9-yl]benzene-1,2-dicarboxylate is CCOC(=O)c1ccc(-c2c3ccc(C(C)(C)C)cc3c(-c3ccc(C(=O)OCC)c(C(=O)OCC)c3)c3ccc(C(C)(C)C)cc23)cc1C(=O)OCC.
What is the InChIKey of diethyl 4-[10-[3,4-bis(ethoxycarbonyl)phenyl]-2,6-ditert-butylanthracen-9-yl]benzene-1,2-dicarboxylate?
The InChIKey is GSNMLASEQMVYOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H50O8/c1-11-51-41(47)33-19-15-27(23-37(33)43(49)53-13-3)39-31-21-17-30(46(8,9)10)26-36(31)40(32-22-18-29(25-35(32)39)45(5,6)7)28-16-20-34(42(48)52-12-2)38(24-28)44(50)54-14-4/h15-26H,11-14H2,1-10H3.
What are the key properties of diethyl 4-[10-[3,4-bis(ethoxycarbonyl)phenyl]-2,6-ditert-butylanthracen-9-yl]benzene-1,2-dicarboxylate?
diethyl 4-[10-[3,4-bis(ethoxycarbonyl)phenyl]-2,6-ditert-butylanthracen-9-yl]benzene-1,2-dicarboxylate has a molecular weight of 730.90 g/mol, XLogP of 10.63, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-[10-[3,4-bis(ethoxycarbonyl)phenyl]-2,6-ditert-butylanthracen-9-yl]benzene-1,2-dicarboxylate is sourced from PubChem (CID 142725662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).