tetrakis[(1,2,2,5,5-pentamethylpyrrolidin-3-yl)methyl] naphthalene-1,4,5,8-tetracarboxylate

C54H84N4O8 — CID 138724466

IUPACtetrakis[(1,2,2,5,5-pentamethylpyrrolidin-3-yl)methyl] naphthalene-1,4,5,8-tetracarboxylate
SMILESCN1C(C)(C)CC(COC(=O)c2ccc(C(=O)OCC3CC(C)(C)N(C)C3(C)C)c3c(C(=O)OCC4CC(C)(C)N(C)C4(C)C)ccc(C(=O)OCC4CC(C)(C)N(C)C4(C)C)c23)C1(C)C
InChIInChI=1S/C54H84N4O8/c1-47(2)25-33(51(9,10)55(47)17)29-63-43(59)37-21-22-39(45(61)65-31-35-27-49(5,6)57(19)53(35,13)14)42-40(46(62)66-32-36-28-50(7,8)58(20)54(36,15)16)24-23-38(41(37)42)44(60)64-30-34-26-48(3,4)56(18)52(34,11)12/h21-24,33-36H,25-32H2,1-20H3
InChIKeyZRTHKWLRMMAKDT-UHFFFAOYSA-N
MW917.29 g/mol
LogP9.50
Rot. Bonds12

About tetrakis[(1,2,2,5,5-pentamethylpyrrolidin-3-yl)methyl] naphthalene-1,4,5,8-tetracarboxylate

tetrakis[(1,2,2,5,5-pentamethylpyrrolidin-3-yl)methyl] naphthalene-1,4,5,8-tetracarboxylate (PubChem CID 138724466) has the molecular formula C54H84N4O8 and a molecular weight of 917.29 g/mol. Its IUPAC name is tetrakis[(1,2,2,5,5-pentamethylpyrrolidin-3-yl)methyl] naphthalene-1,4,5,8-tetracarboxylate.

Molecular Properties

Compound Nametetrakis[(1,2,2,5,5-pentamethylpyrrolidin-3-yl)methyl] naphthalene-1,4,5,8-tetracarboxylate
PubChem CID138724466
Molecular FormulaC54H84N4O8
Molecular Weight917.29 g/mol
Exact Mass916.63
IUPAC Nametetrakis[(1,2,2,5,5-pentamethylpyrrolidin-3-yl)methyl] naphthalene-1,4,5,8-tetracarboxylate
SMILESCN1C(C)(C)CC(COC(=O)c2ccc(C(=O)OCC3CC(C)(C)N(C)C3(C)C)c3c(C(=O)OCC4CC(C)(C)N(C)C4(C)C)ccc(C(=O)OCC4CC(C)(C)N(C)C4(C)C)c23)C1(C)C
InChIInChI=1S/C54H84N4O8/c1-47(2)25-33(51(9,10)55(47)17)29-63-43(59)37-21-22-39(45(61)65-31-35-27-49(5,6)57(19)53(35,13)14)42-40(46(62)66-32-36-28-50(7,8)58(20)54(36,15)16)24-23-38(41(37)42)44(60)64-30-34-26-48(3,4)56(18)52(34,11)12/h21-24,33-36H,25-32H2,1-20H3
InChIKeyZRTHKWLRMMAKDT-UHFFFAOYSA-N
XLogP9.50
TPSA118.16 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500917.29
LogP ≤ 59.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tetrakis[(1,2,2,5,5-pentamethylpyrrolidin-3-yl)methyl] naphthalene-1,4,5,8-tetracarboxylate?
The IUPAC name of tetrakis[(1,2,2,5,5-pentamethylpyrrolidin-3-yl)methyl] naphthalene-1,4,5,8-tetracarboxylate (CID 138724466) is tetrakis[(1,2,2,5,5-pentamethylpyrrolidin-3-yl)methyl] naphthalene-1,4,5,8-tetracarboxylate.
What is the SMILES notation for tetrakis[(1,2,2,5,5-pentamethylpyrrolidin-3-yl)methyl] naphthalene-1,4,5,8-tetracarboxylate?
The canonical SMILES for tetrakis[(1,2,2,5,5-pentamethylpyrrolidin-3-yl)methyl] naphthalene-1,4,5,8-tetracarboxylate is CN1C(C)(C)CC(COC(=O)c2ccc(C(=O)OCC3CC(C)(C)N(C)C3(C)C)c3c(C(=O)OCC4CC(C)(C)N(C)C4(C)C)ccc(C(=O)OCC4CC(C)(C)N(C)C4(C)C)c23)C1(C)C.
What is the InChIKey of tetrakis[(1,2,2,5,5-pentamethylpyrrolidin-3-yl)methyl] naphthalene-1,4,5,8-tetracarboxylate?
The InChIKey is ZRTHKWLRMMAKDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H84N4O8/c1-47(2)25-33(51(9,10)55(47)17)29-63-43(59)37-21-22-39(45(61)65-31-35-27-49(5,6)57(19)53(35,13)14)42-40(46(62)66-32-36-28-50(7,8)58(20)54(36,15)16)24-23-38(41(37)42)44(60)64-30-34-26-48(3,4)56(18)52(34,11)12/h21-24,33-36H,25-32H2,1-20H3.
What are the key properties of tetrakis[(1,2,2,5,5-pentamethylpyrrolidin-3-yl)methyl] naphthalene-1,4,5,8-tetracarboxylate?
tetrakis[(1,2,2,5,5-pentamethylpyrrolidin-3-yl)methyl] naphthalene-1,4,5,8-tetracarboxylate has a molecular weight of 917.29 g/mol, XLogP of 9.50, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis[(1,2,2,5,5-pentamethylpyrrolidin-3-yl)methyl] naphthalene-1,4,5,8-tetracarboxylate is sourced from PubChem (CID 138724466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).