tetrakis(2,2,5,5-tetramethylpyrrolidin-3-yl) benzene-1,2,4,5-tetracarboxylate

C42H66N4O8 — CID 122415059

IUPACtetrakis(2,2,5,5-tetramethylpyrrolidin-3-yl) benzene-1,2,4,5-tetracarboxylate
SMILESCC1(C)CC(OC(=O)c2cc(C(=O)OC3CC(C)(C)NC3(C)C)c(C(=O)OC3CC(C)(C)NC3(C)C)cc2C(=O)OC2CC(C)(C)NC2(C)C)C(C)(C)N1
InChIInChI=1S/C42H66N4O8/c1-35(2)19-27(39(9,10)43-35)51-31(47)23-17-25(33(49)53-29-21-37(5,6)45-41(29,13)14)26(34(50)54-30-22-38(7,8)46-42(30,15)16)18-24(23)32(48)52-28-20-36(3,4)44-40(28,11)12/h17-18,27-30,43-46H,19-22H2,1-16H3
InChIKeyWJGFPXYWJNNPGY-UHFFFAOYSA-N
MW755.01 g/mol
LogP5.99
Rot. Bonds8

About tetrakis(2,2,5,5-tetramethylpyrrolidin-3-yl) benzene-1,2,4,5-tetracarboxylate

tetrakis(2,2,5,5-tetramethylpyrrolidin-3-yl) benzene-1,2,4,5-tetracarboxylate (PubChem CID 122415059) has the molecular formula C42H66N4O8 and a molecular weight of 755.01 g/mol. Its IUPAC name is tetrakis(2,2,5,5-tetramethylpyrrolidin-3-yl) benzene-1,2,4,5-tetracarboxylate.

Molecular Properties

Compound Nametetrakis(2,2,5,5-tetramethylpyrrolidin-3-yl) benzene-1,2,4,5-tetracarboxylate
PubChem CID122415059
Molecular FormulaC42H66N4O8
Molecular Weight755.01 g/mol
Exact Mass754.49
IUPAC Nametetrakis(2,2,5,5-tetramethylpyrrolidin-3-yl) benzene-1,2,4,5-tetracarboxylate
SMILESCC1(C)CC(OC(=O)c2cc(C(=O)OC3CC(C)(C)NC3(C)C)c(C(=O)OC3CC(C)(C)NC3(C)C)cc2C(=O)OC2CC(C)(C)NC2(C)C)C(C)(C)N1
InChIInChI=1S/C42H66N4O8/c1-35(2)19-27(39(9,10)43-35)51-31(47)23-17-25(33(49)53-29-21-37(5,6)45-41(29,13)14)26(34(50)54-30-22-38(7,8)46-42(30,15)16)18-24(23)32(48)52-28-20-36(3,4)44-40(28,11)12/h17-18,27-30,43-46H,19-22H2,1-16H3
InChIKeyWJGFPXYWJNNPGY-UHFFFAOYSA-N
XLogP5.99
TPSA153.32 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500755.01
LogP ≤ 55.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

Tris(2,2,5,5-tetramethylpyrrolidin-3-yl) benzene-1,3,5-tricarboxylate
CID 122415011
Tris(1-ethoxy-2,2,5,5-tetramethylpyrrolidin-3-yl) naphthalene-1,3,6-tricarboxylate
CID 122415039
Tetrakis(2,2,7,7-tetramethylazepan-4-yl) benzene-1,2,4,5-tetracarboxylate
CID 122415061
Tetrakis(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl) benzene-1,2,4,5-tetracarboxylate
CID 122415062
Tetrakis(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl) naphthalene-2,3,6,7-tetracarboxylate
CID 122415077
Tetrakis(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl) naphthalene-1,3,6,7-tetracarboxylate
CID 122415087
Tetrakis(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl) naphthalene-1,3,5,7-tetracarboxylate
CID 122415092
Tetrakis(2,2,5,5-tetramethylpyrrolidin-3-yl) naphthalene-2,3,6,7-tetracarboxylate
CID 122418438
Tetrakis(2,2,5,5-tetramethylpyrrolidin-3-yl) naphthalene-1,3,5,7-tetracarboxylate
CID 122418742
Tetrakis(1-methoxy-2,2,5,5-tetramethylpyrrolidin-3-yl) naphthalene-1,3,5,7-tetracarboxylate
CID 129212742
Bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 5-[3,5-bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]benzene-1,3-dicarboxylate
CID 138723948
Bis[(1-methoxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 4-[3,4-bis[(1-methoxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]benzene-1,2-dicarboxylate
CID 138723949

Frequently Asked Questions

What is the IUPAC name of tetrakis(2,2,5,5-tetramethylpyrrolidin-3-yl) benzene-1,2,4,5-tetracarboxylate?
The IUPAC name of tetrakis(2,2,5,5-tetramethylpyrrolidin-3-yl) benzene-1,2,4,5-tetracarboxylate (CID 122415059) is tetrakis(2,2,5,5-tetramethylpyrrolidin-3-yl) benzene-1,2,4,5-tetracarboxylate.
What is the SMILES notation for tetrakis(2,2,5,5-tetramethylpyrrolidin-3-yl) benzene-1,2,4,5-tetracarboxylate?
The canonical SMILES for tetrakis(2,2,5,5-tetramethylpyrrolidin-3-yl) benzene-1,2,4,5-tetracarboxylate is CC1(C)CC(OC(=O)c2cc(C(=O)OC3CC(C)(C)NC3(C)C)c(C(=O)OC3CC(C)(C)NC3(C)C)cc2C(=O)OC2CC(C)(C)NC2(C)C)C(C)(C)N1.
What is the InChIKey of tetrakis(2,2,5,5-tetramethylpyrrolidin-3-yl) benzene-1,2,4,5-tetracarboxylate?
The InChIKey is WJGFPXYWJNNPGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H66N4O8/c1-35(2)19-27(39(9,10)43-35)51-31(47)23-17-25(33(49)53-29-21-37(5,6)45-41(29,13)14)26(34(50)54-30-22-38(7,8)46-42(30,15)16)18-24(23)32(48)52-28-20-36(3,4)44-40(28,11)12/h17-18,27-30,43-46H,19-22H2,1-16H3.
What are the key properties of tetrakis(2,2,5,5-tetramethylpyrrolidin-3-yl) benzene-1,2,4,5-tetracarboxylate?
tetrakis(2,2,5,5-tetramethylpyrrolidin-3-yl) benzene-1,2,4,5-tetracarboxylate has a molecular weight of 755.01 g/mol, XLogP of 5.99, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(2,2,5,5-tetramethylpyrrolidin-3-yl) benzene-1,2,4,5-tetracarboxylate is sourced from PubChem (CID 122415059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).