2-[[4,7-bis[(3,5-ditert-butyl-2-oxidophenyl)methyl]-1,4,7-triazonan-1-yl]methyl]-4,6-ditert-butylphenolate;1,2-dimethoxyethane;oxygen(2-);2,2,2-trifluoroacetate;uranium

C57H88F3N3O8U-6 — CID 139120995

IUPAC2-[[4,7-bis[(3,5-ditert-butyl-2-oxidophenyl)methyl]-1,4,7-triazonan-1-yl]methyl]-4,6-ditert-butylphenolate;1,2-dimethoxyethane;oxygen(2-);2,2,2-trifluoroacetate;uranium
SMILESCC(C)(C)c1cc(CN2CCN(Cc3cc(C(C)(C)C)cc(C(C)(C)C)c3[O-])CCN(Cc3cc(C(C)(C)C)cc(C(C)(C)C)c3[O-])CC2)c([O-])c(C(C)(C)C)c1.COCCOC.O=C([O-])C(F)(F)F.[O-2].[U]
InChIInChI=1S/C51H81N3O3.C4H10O2.C2HF3O2.O.U/c1-46(2,3)37-25-34(43(55)40(28-37)49(10,11)12)31-52-19-21-53(32-35-26-38(47(4,5)6)29-41(44(35)56)50(13,14)15)23-24-54(22-20-52)33-36-27-39(48(7,8)9)30-42(45(36)57)51(16,17)18;1-5-3-4-6-2;3-2(4,5)1(6)7;;/h25-30,55-57H,19-24,31-33H2,1-18H3;3-4H2,1-2H3;(H,6,7);;/q;;;-2;/p-4
InChIKeyZRGDJRUEFLOZKS-UHFFFAOYSA-J
MW1238.37 g/mol
LogP8.97
Rot. Bonds9

About 2-[[4,7-bis[(3,5-ditert-butyl-2-oxidophenyl)methyl]-1,4,7-triazonan-1-yl]methyl]-4,6-ditert-butylphenolate;1,2-dimethoxyethane;oxygen(2-);2,2,2-trifluoroacetate;uranium

2-[[4,7-bis[(3,5-ditert-butyl-2-oxidophenyl)methyl]-1,4,7-triazonan-1-yl]methyl]-4,6-ditert-butylphenolate;1,2-dimethoxyethane;oxygen(2-);2,2,2-trifluoroacetate;uranium (PubChem CID 139120995) has the molecular formula C57H88F3N3O8U-6 and a molecular weight of 1238.37 g/mol. Its IUPAC name is 2-[[4,7-bis[(3,5-ditert-butyl-2-oxidophenyl)methyl]-1,4,7-triazonan-1-yl]methyl]-4,6-ditert-butylphenolate;1,2-dimethoxyethane;oxygen(2-);2,2,2-trifluoroacetate;uranium.

Molecular Properties

Compound Name2-[[4,7-bis[(3,5-ditert-butyl-2-oxidophenyl)methyl]-1,4,7-triazonan-1-yl]methyl]-4,6-ditert-butylphenolate;1,2-dimethoxyethane;oxygen(2-);2,2,2-trifluoroacetate;uranium
PubChem CID139120995
Molecular FormulaC57H88F3N3O8U-6
Molecular Weight1238.37 g/mol
Exact Mass1237.71
IUPAC Name2-[[4,7-bis[(3,5-ditert-butyl-2-oxidophenyl)methyl]-1,4,7-triazonan-1-yl]methyl]-4,6-ditert-butylphenolate;1,2-dimethoxyethane;oxygen(2-);2,2,2-trifluoroacetate;uranium
SMILESCC(C)(C)c1cc(CN2CCN(Cc3cc(C(C)(C)C)cc(C(C)(C)C)c3[O-])CCN(Cc3cc(C(C)(C)C)cc(C(C)(C)C)c3[O-])CC2)c([O-])c(C(C)(C)C)c1.COCCOC.O=C([O-])C(F)(F)F.[O-2].[U]
InChIInChI=1S/C51H81N3O3.C4H10O2.C2HF3O2.O.U/c1-46(2,3)37-25-34(43(55)40(28-37)49(10,11)12)31-52-19-21-53(32-35-26-38(47(4,5)6)29-41(44(35)56)50(13,14)15)23-24-54(22-20-52)33-36-27-39(48(7,8)9)30-42(45(36)57)51(16,17)18;1-5-3-4-6-2;3-2(4,5)1(6)7;;/h25-30,55-57H,19-24,31-33H2,1-18H3;3-4H2,1-2H3;(H,6,7);;/q;;;-2;/p-4
InChIKeyZRGDJRUEFLOZKS-UHFFFAOYSA-J
XLogP8.97
TPSA165.99 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001238.37
LogP ≤ 58.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[[4,7-bis[(3,5-ditert-butyl-2-oxidophenyl)methyl]-1,4,7-triazonan-1-yl]methyl]-4,6-ditert-butylphenolate;1,2-dimethoxyethane;oxygen(2-);2,2,2-trifluoroacetate;uranium with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[4,7-bis[(3,5-ditert-butyl-2-oxidophenyl)methyl]-1,4,7-triazonan-1-yl]methyl]-4,6-ditert-butylphenolate;1,2-dimethoxyethane;oxygen(2-);2,2,2-trifluoroacetate;uranium?
The IUPAC name of 2-[[4,7-bis[(3,5-ditert-butyl-2-oxidophenyl)methyl]-1,4,7-triazonan-1-yl]methyl]-4,6-ditert-butylphenolate;1,2-dimethoxyethane;oxygen(2-);2,2,2-trifluoroacetate;uranium (CID 139120995) is 2-[[4,7-bis[(3,5-ditert-butyl-2-oxidophenyl)methyl]-1,4,7-triazonan-1-yl]methyl]-4,6-ditert-butylphenolate;1,2-dimethoxyethane;oxygen(2-);2,2,2-trifluoroacetate;uranium.
What is the SMILES notation for 2-[[4,7-bis[(3,5-ditert-butyl-2-oxidophenyl)methyl]-1,4,7-triazonan-1-yl]methyl]-4,6-ditert-butylphenolate;1,2-dimethoxyethane;oxygen(2-);2,2,2-trifluoroacetate;uranium?
The canonical SMILES for 2-[[4,7-bis[(3,5-ditert-butyl-2-oxidophenyl)methyl]-1,4,7-triazonan-1-yl]methyl]-4,6-ditert-butylphenolate;1,2-dimethoxyethane;oxygen(2-);2,2,2-trifluoroacetate;uranium is CC(C)(C)c1cc(CN2CCN(Cc3cc(C(C)(C)C)cc(C(C)(C)C)c3[O-])CCN(Cc3cc(C(C)(C)C)cc(C(C)(C)C)c3[O-])CC2)c([O-])c(C(C)(C)C)c1.COCCOC.O=C([O-])C(F)(F)F.[O-2].[U].
What is the InChIKey of 2-[[4,7-bis[(3,5-ditert-butyl-2-oxidophenyl)methyl]-1,4,7-triazonan-1-yl]methyl]-4,6-ditert-butylphenolate;1,2-dimethoxyethane;oxygen(2-);2,2,2-trifluoroacetate;uranium?
The InChIKey is ZRGDJRUEFLOZKS-UHFFFAOYSA-J. The full InChI is InChI=1S/C51H81N3O3.C4H10O2.C2HF3O2.O.U/c1-46(2,3)37-25-34(43(55)40(28-37)49(10,11)12)31-52-19-21-53(32-35-26-38(47(4,5)6)29-41(44(35)56)50(13,14)15)23-24-54(22-20-52)33-36-27-39(48(7,8)9)30-42(45(36)57)51(16,17)18;1-5-3-4-6-2;3-2(4,5)1(6)7;;/h25-30,55-57H,19-24,31-33H2,1-18H3;3-4H2,1-2H3;(H,6,7);;/q;;;-2;/p-4.
What are the key properties of 2-[[4,7-bis[(3,5-ditert-butyl-2-oxidophenyl)methyl]-1,4,7-triazonan-1-yl]methyl]-4,6-ditert-butylphenolate;1,2-dimethoxyethane;oxygen(2-);2,2,2-trifluoroacetate;uranium?
2-[[4,7-bis[(3,5-ditert-butyl-2-oxidophenyl)methyl]-1,4,7-triazonan-1-yl]methyl]-4,6-ditert-butylphenolate;1,2-dimethoxyethane;oxygen(2-);2,2,2-trifluoroacetate;uranium has a molecular weight of 1238.37 g/mol, XLogP of 8.97, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4,7-bis[(3,5-ditert-butyl-2-oxidophenyl)methyl]-1,4,7-triazonan-1-yl]methyl]-4,6-ditert-butylphenolate;1,2-dimethoxyethane;oxygen(2-);2,2,2-trifluoroacetate;uranium is sourced from PubChem (CID 139120995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).