tris(1,2,2,6,6-pentamethylpiperidin-4-yl) 4-(5-tert-butyl-4-hydroxy-2,3-dimethylphenyl)-3-cyanobutane-1,2,3-tricarboxylate

C50H82N4O7 — CID 23338194

IUPACtris(1,2,2,6,6-pentamethylpiperidin-4-yl) 4-(5-tert-butyl-4-hydroxy-2,3-dimethylphenyl)-3-cyanobutane-1,2,3-tricarboxylate
SMILESCc1c(CC(C#N)(C(=O)OC2CC(C)(C)N(C)C(C)(C)C2)C(CC(=O)OC2CC(C)(C)N(C)C(C)(C)C2)C(=O)OC2CC(C)(C)N(C)C(C)(C)C2)cc(C(C)(C)C)c(O)c1C
InChIInChI=1S/C50H82N4O7/c1-31-32(2)40(56)37(43(3,4)5)21-33(31)23-50(30-51,42(58)61-36-28-48(14,15)54(20)49(16,17)29-36)38(41(57)60-35-26-46(10,11)53(19)47(12,13)27-35)22-39(55)59-34-24-44(6,7)52(18)45(8,9)25-34/h21,34-36,38,56H,22-29H2,1-20H3
InChIKeyUUOUPUBWUYRHFQ-UHFFFAOYSA-N
MW851.23 g/mol
LogP8.95
Rot. Bonds10

About tris(1,2,2,6,6-pentamethylpiperidin-4-yl) 4-(5-tert-butyl-4-hydroxy-2,3-dimethylphenyl)-3-cyanobutane-1,2,3-tricarboxylate

tris(1,2,2,6,6-pentamethylpiperidin-4-yl) 4-(5-tert-butyl-4-hydroxy-2,3-dimethylphenyl)-3-cyanobutane-1,2,3-tricarboxylate (PubChem CID 23338194) has the molecular formula C50H82N4O7 and a molecular weight of 851.23 g/mol. Its IUPAC name is tris(1,2,2,6,6-pentamethylpiperidin-4-yl) 4-(5-tert-butyl-4-hydroxy-2,3-dimethylphenyl)-3-cyanobutane-1,2,3-tricarboxylate.

Molecular Properties

Compound Nametris(1,2,2,6,6-pentamethylpiperidin-4-yl) 4-(5-tert-butyl-4-hydroxy-2,3-dimethylphenyl)-3-cyanobutane-1,2,3-tricarboxylate
PubChem CID23338194
Molecular FormulaC50H82N4O7
Molecular Weight851.23 g/mol
Exact Mass850.62
IUPAC Nametris(1,2,2,6,6-pentamethylpiperidin-4-yl) 4-(5-tert-butyl-4-hydroxy-2,3-dimethylphenyl)-3-cyanobutane-1,2,3-tricarboxylate
SMILESCc1c(CC(C#N)(C(=O)OC2CC(C)(C)N(C)C(C)(C)C2)C(CC(=O)OC2CC(C)(C)N(C)C(C)(C)C2)C(=O)OC2CC(C)(C)N(C)C(C)(C)C2)cc(C(C)(C)C)c(O)c1C
InChIInChI=1S/C50H82N4O7/c1-31-32(2)40(56)37(43(3,4)5)21-33(31)23-50(30-51,42(58)61-36-28-48(14,15)54(20)49(16,17)29-36)38(41(57)60-35-26-46(10,11)53(19)47(12,13)27-35)22-39(55)59-34-24-44(6,7)52(18)45(8,9)25-34/h21,34-36,38,56H,22-29H2,1-20H3
InChIKeyUUOUPUBWUYRHFQ-UHFFFAOYSA-N
XLogP8.95
TPSA132.64 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500851.23
LogP ≤ 58.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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 tris(1,2,2,6,6-pentamethylpiperidin-4-yl) 4-(5-tert-butyl-4-hydroxy-2,3-dimethylphenyl)-3-cyanobutane-1,2,3-tricarboxylate?
The IUPAC name of tris(1,2,2,6,6-pentamethylpiperidin-4-yl) 4-(5-tert-butyl-4-hydroxy-2,3-dimethylphenyl)-3-cyanobutane-1,2,3-tricarboxylate (CID 23338194) is tris(1,2,2,6,6-pentamethylpiperidin-4-yl) 4-(5-tert-butyl-4-hydroxy-2,3-dimethylphenyl)-3-cyanobutane-1,2,3-tricarboxylate.
What is the SMILES notation for tris(1,2,2,6,6-pentamethylpiperidin-4-yl) 4-(5-tert-butyl-4-hydroxy-2,3-dimethylphenyl)-3-cyanobutane-1,2,3-tricarboxylate?
The canonical SMILES for tris(1,2,2,6,6-pentamethylpiperidin-4-yl) 4-(5-tert-butyl-4-hydroxy-2,3-dimethylphenyl)-3-cyanobutane-1,2,3-tricarboxylate is Cc1c(CC(C#N)(C(=O)OC2CC(C)(C)N(C)C(C)(C)C2)C(CC(=O)OC2CC(C)(C)N(C)C(C)(C)C2)C(=O)OC2CC(C)(C)N(C)C(C)(C)C2)cc(C(C)(C)C)c(O)c1C.
What is the InChIKey of tris(1,2,2,6,6-pentamethylpiperidin-4-yl) 4-(5-tert-butyl-4-hydroxy-2,3-dimethylphenyl)-3-cyanobutane-1,2,3-tricarboxylate?
The InChIKey is UUOUPUBWUYRHFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H82N4O7/c1-31-32(2)40(56)37(43(3,4)5)21-33(31)23-50(30-51,42(58)61-36-28-48(14,15)54(20)49(16,17)29-36)38(41(57)60-35-26-46(10,11)53(19)47(12,13)27-35)22-39(55)59-34-24-44(6,7)52(18)45(8,9)25-34/h21,34-36,38,56H,22-29H2,1-20H3.
What are the key properties of tris(1,2,2,6,6-pentamethylpiperidin-4-yl) 4-(5-tert-butyl-4-hydroxy-2,3-dimethylphenyl)-3-cyanobutane-1,2,3-tricarboxylate?
tris(1,2,2,6,6-pentamethylpiperidin-4-yl) 4-(5-tert-butyl-4-hydroxy-2,3-dimethylphenyl)-3-cyanobutane-1,2,3-tricarboxylate has a molecular weight of 851.23 g/mol, XLogP of 8.95, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tris(1,2,2,6,6-pentamethylpiperidin-4-yl) 4-(5-tert-butyl-4-hydroxy-2,3-dimethylphenyl)-3-cyanobutane-1,2,3-tricarboxylate is sourced from PubChem (CID 23338194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).