bis(2,2,6,6-tetramethylpiperidin-4-yl) 4-(4-cyclohepta-2,4,6-trien-1-ylphenyl)benzene-1,2-dicarboxylate

C39H50N2O4 — CID 129197853

IUPACbis(2,2,6,6-tetramethylpiperidin-4-yl) 4-(4-cyclohepta-2,4,6-trien-1-ylphenyl)benzene-1,2-dicarboxylate
SMILESCC1(C)CC(OC(=O)c2ccc(-c3ccc(C4C=CC=CC=C4)cc3)cc2C(=O)OC2CC(C)(C)NC(C)(C)C2)CC(C)(C)N1
InChIInChI=1S/C39H50N2O4/c1-36(2)22-30(23-37(3,4)40-36)44-34(42)32-20-19-29(28-17-15-27(16-18-28)26-13-11-9-10-12-14-26)21-33(32)35(43)45-31-24-38(5,6)41-39(7,8)25-31/h9-21,26,30-31,40-41H,22-25H2,1-8H3
InChIKeyUGLCUYSZGFZKQW-UHFFFAOYSA-N
MW610.84 g/mol
LogP8.05
Rot. Bonds6

About bis(2,2,6,6-tetramethylpiperidin-4-yl) 4-(4-cyclohepta-2,4,6-trien-1-ylphenyl)benzene-1,2-dicarboxylate

bis(2,2,6,6-tetramethylpiperidin-4-yl) 4-(4-cyclohepta-2,4,6-trien-1-ylphenyl)benzene-1,2-dicarboxylate (PubChem CID 129197853) has the molecular formula C39H50N2O4 and a molecular weight of 610.84 g/mol. Its IUPAC name is bis(2,2,6,6-tetramethylpiperidin-4-yl) 4-(4-cyclohepta-2,4,6-trien-1-ylphenyl)benzene-1,2-dicarboxylate.

Molecular Properties

Compound Namebis(2,2,6,6-tetramethylpiperidin-4-yl) 4-(4-cyclohepta-2,4,6-trien-1-ylphenyl)benzene-1,2-dicarboxylate
PubChem CID129197853
Molecular FormulaC39H50N2O4
Molecular Weight610.84 g/mol
Exact Mass610.38
IUPAC Namebis(2,2,6,6-tetramethylpiperidin-4-yl) 4-(4-cyclohepta-2,4,6-trien-1-ylphenyl)benzene-1,2-dicarboxylate
SMILESCC1(C)CC(OC(=O)c2ccc(-c3ccc(C4C=CC=CC=C4)cc3)cc2C(=O)OC2CC(C)(C)NC(C)(C)C2)CC(C)(C)N1
InChIInChI=1S/C39H50N2O4/c1-36(2)22-30(23-37(3,4)40-36)44-34(42)32-20-19-29(28-17-15-27(16-18-28)26-13-11-9-10-12-14-26)21-33(32)35(43)45-31-24-38(5,6)41-39(7,8)25-31/h9-21,26,30-31,40-41H,22-25H2,1-8H3
InChIKeyUGLCUYSZGFZKQW-UHFFFAOYSA-N
XLogP8.05
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.84
LogP ≤ 58.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of bis(2,2,6,6-tetramethylpiperidin-4-yl) 4-(4-cyclohepta-2,4,6-trien-1-ylphenyl)benzene-1,2-dicarboxylate?
The IUPAC name of bis(2,2,6,6-tetramethylpiperidin-4-yl) 4-(4-cyclohepta-2,4,6-trien-1-ylphenyl)benzene-1,2-dicarboxylate (CID 129197853) is bis(2,2,6,6-tetramethylpiperidin-4-yl) 4-(4-cyclohepta-2,4,6-trien-1-ylphenyl)benzene-1,2-dicarboxylate.
What is the SMILES notation for bis(2,2,6,6-tetramethylpiperidin-4-yl) 4-(4-cyclohepta-2,4,6-trien-1-ylphenyl)benzene-1,2-dicarboxylate?
The canonical SMILES for bis(2,2,6,6-tetramethylpiperidin-4-yl) 4-(4-cyclohepta-2,4,6-trien-1-ylphenyl)benzene-1,2-dicarboxylate is CC1(C)CC(OC(=O)c2ccc(-c3ccc(C4C=CC=CC=C4)cc3)cc2C(=O)OC2CC(C)(C)NC(C)(C)C2)CC(C)(C)N1.
What is the InChIKey of bis(2,2,6,6-tetramethylpiperidin-4-yl) 4-(4-cyclohepta-2,4,6-trien-1-ylphenyl)benzene-1,2-dicarboxylate?
The InChIKey is UGLCUYSZGFZKQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H50N2O4/c1-36(2)22-30(23-37(3,4)40-36)44-34(42)32-20-19-29(28-17-15-27(16-18-28)26-13-11-9-10-12-14-26)21-33(32)35(43)45-31-24-38(5,6)41-39(7,8)25-31/h9-21,26,30-31,40-41H,22-25H2,1-8H3.
What are the key properties of bis(2,2,6,6-tetramethylpiperidin-4-yl) 4-(4-cyclohepta-2,4,6-trien-1-ylphenyl)benzene-1,2-dicarboxylate?
bis(2,2,6,6-tetramethylpiperidin-4-yl) 4-(4-cyclohepta-2,4,6-trien-1-ylphenyl)benzene-1,2-dicarboxylate has a molecular weight of 610.84 g/mol, XLogP of 8.05, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,2,6,6-tetramethylpiperidin-4-yl) 4-(4-cyclohepta-2,4,6-trien-1-ylphenyl)benzene-1,2-dicarboxylate is sourced from PubChem (CID 129197853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).