bis(2,2,6,6-tetramethylpiperidin-4-yl) 3-[4-(2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylphenyl]benzene-1,2-dicarboxylate

C42H61N3O6 — CID 118874493

IUPACbis(2,2,6,6-tetramethylpiperidin-4-yl) 3-[4-(2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylphenyl]benzene-1,2-dicarboxylate
SMILESCC1(C)CC(OC(=O)c2ccc(-c3cccc(C(=O)OC4CC(C)(C)NC(C)(C)C4)c3C(=O)OC3CC(C)(C)NC(C)(C)C3)cc2)CC(C)(C)N1
InChIInChI=1S/C42H61N3O6/c1-37(2)20-28(21-38(3,4)43-37)49-34(46)27-18-16-26(17-19-27)31-14-13-15-32(35(47)50-29-22-39(5,6)44-40(7,8)23-29)33(31)36(48)51-30-24-41(9,10)45-42(11,12)25-30/h13-19,28-30,43-45H,20-25H2,1-12H3
InChIKeyIBZMNMOTPJHGPO-UHFFFAOYSA-N
MW703.97 g/mol
LogP7.75
Rot. Bonds7

About bis(2,2,6,6-tetramethylpiperidin-4-yl) 3-[4-(2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylphenyl]benzene-1,2-dicarboxylate

bis(2,2,6,6-tetramethylpiperidin-4-yl) 3-[4-(2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylphenyl]benzene-1,2-dicarboxylate (PubChem CID 118874493) has the molecular formula C42H61N3O6 and a molecular weight of 703.97 g/mol. Its IUPAC name is bis(2,2,6,6-tetramethylpiperidin-4-yl) 3-[4-(2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylphenyl]benzene-1,2-dicarboxylate.

Molecular Properties

Compound Namebis(2,2,6,6-tetramethylpiperidin-4-yl) 3-[4-(2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylphenyl]benzene-1,2-dicarboxylate
PubChem CID118874493
Molecular FormulaC42H61N3O6
Molecular Weight703.97 g/mol
Exact Mass703.46
IUPAC Namebis(2,2,6,6-tetramethylpiperidin-4-yl) 3-[4-(2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylphenyl]benzene-1,2-dicarboxylate
SMILESCC1(C)CC(OC(=O)c2ccc(-c3cccc(C(=O)OC4CC(C)(C)NC(C)(C)C4)c3C(=O)OC3CC(C)(C)NC(C)(C)C3)cc2)CC(C)(C)N1
InChIInChI=1S/C42H61N3O6/c1-37(2)20-28(21-38(3,4)43-37)49-34(46)27-18-16-26(17-19-27)31-14-13-15-32(35(47)50-29-22-39(5,6)44-40(7,8)23-29)33(31)36(48)51-30-24-41(9,10)45-42(11,12)25-30/h13-19,28-30,43-45H,20-25H2,1-12H3
InChIKeyIBZMNMOTPJHGPO-UHFFFAOYSA-N
XLogP7.75
TPSA114.99 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.97
LogP ≤ 57.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(2,2,6,6-tetramethylpiperidin-4-yl) 8-[6-(2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylnaphthalen-2-yl]naphthalene-1-carboxylate
CID 118874333
2-(2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylbenzoic acid
CID 5194167
(2,2,6,6-tetramethylpiperidin-4-yl) 2-benzoylbenzoate
CID 10904615
(2,2,6,6-tetramethylpiperidin-4-yl) 5-[4-(2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylphenyl]pyrimidine-2-carboxylate
CID 118874514
bis(2,2,6,6-tetramethylpiperidin-4-yl) 3-[4-(2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylcyclohexyl]benzene-1,2-dicarboxylate
CID 118874476
bis(2,2,6,6-tetramethylpiperidin-4-yl) naphthalene-2,7-dicarboxylate
CID 118874290
(2,2,6,6-tetramethylpiperidin-4-yl) pyridine-4-carboxylate
CID 19790577
(2,2,6,6-tetramethylpiperidin-4-yl) 4-(4-cyclohepta-2,4,6-trien-1-ylphenyl)benzoate
CID 129197852
(2,2,6,6-tetramethylpiperidin-4-yl) 4-[6-(2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylnaphthalen-1-yl]naphthalene-1-carboxylate
CID 118874405
(2,2,6,6-tetramethylpiperidin-4-yl) 4-[(Z)-2-[4-(2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylphenoxy]ethenoxy]benzoate
CID 118874362
bis(2,2,6,6-tetramethylpiperidin-4-yl) 4-[3-fluoro-4-(2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylphenyl]benzene-1,2-dicarboxylate
CID 118874491
(2,2,6,6-tetramethylpiperidin-4-yl) 4-[6-(2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylnaphthalen-2-yl]naphthalene-2-carboxylate
CID 118874466

Frequently Asked Questions

What is the IUPAC name of bis(2,2,6,6-tetramethylpiperidin-4-yl) 3-[4-(2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylphenyl]benzene-1,2-dicarboxylate?
The IUPAC name of bis(2,2,6,6-tetramethylpiperidin-4-yl) 3-[4-(2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylphenyl]benzene-1,2-dicarboxylate (CID 118874493) is bis(2,2,6,6-tetramethylpiperidin-4-yl) 3-[4-(2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylphenyl]benzene-1,2-dicarboxylate.
What is the SMILES notation for bis(2,2,6,6-tetramethylpiperidin-4-yl) 3-[4-(2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylphenyl]benzene-1,2-dicarboxylate?
The canonical SMILES for bis(2,2,6,6-tetramethylpiperidin-4-yl) 3-[4-(2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylphenyl]benzene-1,2-dicarboxylate is CC1(C)CC(OC(=O)c2ccc(-c3cccc(C(=O)OC4CC(C)(C)NC(C)(C)C4)c3C(=O)OC3CC(C)(C)NC(C)(C)C3)cc2)CC(C)(C)N1.
What is the InChIKey of bis(2,2,6,6-tetramethylpiperidin-4-yl) 3-[4-(2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylphenyl]benzene-1,2-dicarboxylate?
The InChIKey is IBZMNMOTPJHGPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H61N3O6/c1-37(2)20-28(21-38(3,4)43-37)49-34(46)27-18-16-26(17-19-27)31-14-13-15-32(35(47)50-29-22-39(5,6)44-40(7,8)23-29)33(31)36(48)51-30-24-41(9,10)45-42(11,12)25-30/h13-19,28-30,43-45H,20-25H2,1-12H3.
What are the key properties of bis(2,2,6,6-tetramethylpiperidin-4-yl) 3-[4-(2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylphenyl]benzene-1,2-dicarboxylate?
bis(2,2,6,6-tetramethylpiperidin-4-yl) 3-[4-(2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylphenyl]benzene-1,2-dicarboxylate has a molecular weight of 703.97 g/mol, XLogP of 7.75, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,2,6,6-tetramethylpiperidin-4-yl) 3-[4-(2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylphenyl]benzene-1,2-dicarboxylate is sourced from PubChem (CID 118874493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).