tetrakis(2,2,5,5-tetramethylpyrrolidin-3-yl) naphthalene-2,3,6,7-tetracarboxylate

C46H68N4O8 — CID 122418438

IUPACtetrakis(2,2,5,5-tetramethylpyrrolidin-3-yl) naphthalene-2,3,6,7-tetracarboxylate
SMILESCC1(C)CC(OC(=O)c2cc3cc(C(=O)OC4CC(C)(C)NC4(C)C)c(C(=O)OC4CC(C)(C)NC4(C)C)cc3cc2C(=O)OC2CC(C)(C)NC2(C)C)C(C)(C)N1
InChIInChI=1S/C46H68N4O8/c1-39(2)21-31(43(9,10)47-39)55-35(51)27-17-25-19-29(37(53)57-33-23-41(5,6)49-45(33,13)14)30(38(54)58-34-24-42(7,8)50-46(34,15)16)20-26(25)18-28(27)36(52)56-32-22-40(3,4)48-44(32,11)12/h17-20,31-34,47-50H,21-24H2,1-16H3
InChIKeyADKOOHKYUZFHBK-UHFFFAOYSA-N
MW805.07 g/mol
LogP7.14
Rot. Bonds8

About tetrakis(2,2,5,5-tetramethylpyrrolidin-3-yl) naphthalene-2,3,6,7-tetracarboxylate

tetrakis(2,2,5,5-tetramethylpyrrolidin-3-yl) naphthalene-2,3,6,7-tetracarboxylate (PubChem CID 122418438) has the molecular formula C46H68N4O8 and a molecular weight of 805.07 g/mol. Its IUPAC name is tetrakis(2,2,5,5-tetramethylpyrrolidin-3-yl) naphthalene-2,3,6,7-tetracarboxylate.

Molecular Properties

Compound Nametetrakis(2,2,5,5-tetramethylpyrrolidin-3-yl) naphthalene-2,3,6,7-tetracarboxylate
PubChem CID122418438
Molecular FormulaC46H68N4O8
Molecular Weight805.07 g/mol
Exact Mass804.50
IUPAC Nametetrakis(2,2,5,5-tetramethylpyrrolidin-3-yl) naphthalene-2,3,6,7-tetracarboxylate
SMILESCC1(C)CC(OC(=O)c2cc3cc(C(=O)OC4CC(C)(C)NC4(C)C)c(C(=O)OC4CC(C)(C)NC4(C)C)cc3cc2C(=O)OC2CC(C)(C)NC2(C)C)C(C)(C)N1
InChIInChI=1S/C46H68N4O8/c1-39(2)21-31(43(9,10)47-39)55-35(51)27-17-25-19-29(37(53)57-33-23-41(5,6)49-45(33,13)14)30(38(54)58-34-24-42(7,8)50-46(34,15)16)20-26(25)18-28(27)36(52)56-32-22-40(3,4)48-44(32,11)12/h17-20,31-34,47-50H,21-24H2,1-16H3
InChIKeyADKOOHKYUZFHBK-UHFFFAOYSA-N
XLogP7.14
TPSA153.32 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500805.07
LogP ≤ 57.14
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

(2,2,5,5-Tetramethylpyrrolidin-3-yl) 4-[4-(2,2,5,5-tetramethylpyrrolidin-3-yl)oxycarbonylphenyl]benzoate
CID 122414966
Tris(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl) naphthalene-1,2,6-tricarboxylate
CID 122415033
Tris(1-ethoxy-2,2,5,5-tetramethylpyrrolidin-3-yl) naphthalene-1,3,6-tricarboxylate
CID 122415039
Tetrakis(2,2,5,5-tetramethylpyrrolidin-3-yl) benzene-1,2,4,5-tetracarboxylate
CID 122415059
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
1-O-(1-phenoxypyrrolidin-3-yl) 2-O,5-O,6-O-tris(2,2,5,5-tetramethyl-1-phenoxypyrrolidin-3-yl) naphthalene-1,2,5,6-tetracarboxylate
CID 122415081
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(2,2,7,7-tetramethylazepan-4-yl) naphthalene-2,3,6,7-tetracarboxylate
CID 122418717
Tetrakis(2,2,7,7-tetramethylazepan-4-yl) naphthalene-1,2,6,7-tetracarboxylate
CID 122418732
Tetrakis(2,2,5,5-tetramethylpyrrolidin-3-yl) naphthalene-1,3,5,7-tetracarboxylate
CID 122418742

Frequently Asked Questions

What is the IUPAC name of tetrakis(2,2,5,5-tetramethylpyrrolidin-3-yl) naphthalene-2,3,6,7-tetracarboxylate?
The IUPAC name of tetrakis(2,2,5,5-tetramethylpyrrolidin-3-yl) naphthalene-2,3,6,7-tetracarboxylate (CID 122418438) is tetrakis(2,2,5,5-tetramethylpyrrolidin-3-yl) naphthalene-2,3,6,7-tetracarboxylate.
What is the SMILES notation for tetrakis(2,2,5,5-tetramethylpyrrolidin-3-yl) naphthalene-2,3,6,7-tetracarboxylate?
The canonical SMILES for tetrakis(2,2,5,5-tetramethylpyrrolidin-3-yl) naphthalene-2,3,6,7-tetracarboxylate is CC1(C)CC(OC(=O)c2cc3cc(C(=O)OC4CC(C)(C)NC4(C)C)c(C(=O)OC4CC(C)(C)NC4(C)C)cc3cc2C(=O)OC2CC(C)(C)NC2(C)C)C(C)(C)N1.
What is the InChIKey of tetrakis(2,2,5,5-tetramethylpyrrolidin-3-yl) naphthalene-2,3,6,7-tetracarboxylate?
The InChIKey is ADKOOHKYUZFHBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H68N4O8/c1-39(2)21-31(43(9,10)47-39)55-35(51)27-17-25-19-29(37(53)57-33-23-41(5,6)49-45(33,13)14)30(38(54)58-34-24-42(7,8)50-46(34,15)16)20-26(25)18-28(27)36(52)56-32-22-40(3,4)48-44(32,11)12/h17-20,31-34,47-50H,21-24H2,1-16H3.
What are the key properties of tetrakis(2,2,5,5-tetramethylpyrrolidin-3-yl) naphthalene-2,3,6,7-tetracarboxylate?
tetrakis(2,2,5,5-tetramethylpyrrolidin-3-yl) naphthalene-2,3,6,7-tetracarboxylate has a molecular weight of 805.07 g/mol, XLogP of 7.14, 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) naphthalene-2,3,6,7-tetracarboxylate is sourced from PubChem (CID 122418438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).