2-[[4,7-bis[(3,5-ditert-butyl-2-oxidophenyl)methyl]-1,4,7-triazonan-1-yl]methyl]-4,6-ditert-butylphenolate;cyclopentane;2,2-dimethylbutane;uranium(3+)

C62H102N3O3U — CID 139119864

IUPAC2-[[4,7-bis[(3,5-ditert-butyl-2-oxidophenyl)methyl]-1,4,7-triazonan-1-yl]methyl]-4,6-ditert-butylphenolate;cyclopentane;2,2-dimethylbutane;uranium(3+)
SMILESC1CCCC1.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.CCC(C)(C)C.[U+3]
InChIInChI=1S/C51H81N3O3.C6H14.C5H10.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;1-5-6(2,3)4;1-2-4-5-3-1;/h25-30,55-57H,19-24,31-33H2,1-18H3;5H2,1-4H3;1-5H2;/q;;;+3/p-3
InChIKeyZUSQOTGYARNYBM-UHFFFAOYSA-K
MW1175.54 g/mol
LogP13.91
Rot. Bonds6

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

2-[[4,7-bis[(3,5-ditert-butyl-2-oxidophenyl)methyl]-1,4,7-triazonan-1-yl]methyl]-4,6-ditert-butylphenolate;cyclopentane;2,2-dimethylbutane;uranium(3+) (PubChem CID 139119864) has the molecular formula C62H102N3O3U and a molecular weight of 1175.54 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;cyclopentane;2,2-dimethylbutane;uranium(3+).

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;cyclopentane;2,2-dimethylbutane;uranium(3+)
PubChem CID139119864
Molecular FormulaC62H102N3O3U
Molecular Weight1175.54 g/mol
Exact Mass1174.84
IUPAC Name2-[[4,7-bis[(3,5-ditert-butyl-2-oxidophenyl)methyl]-1,4,7-triazonan-1-yl]methyl]-4,6-ditert-butylphenolate;cyclopentane;2,2-dimethylbutane;uranium(3+)
SMILESC1CCCC1.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.CCC(C)(C)C.[U+3]
InChIInChI=1S/C51H81N3O3.C6H14.C5H10.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;1-5-6(2,3)4;1-2-4-5-3-1;/h25-30,55-57H,19-24,31-33H2,1-18H3;5H2,1-4H3;1-5H2;/q;;;+3/p-3
InChIKeyZUSQOTGYARNYBM-UHFFFAOYSA-K
XLogP13.91
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001175.54
LogP ≤ 513.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[[4,7-bis[(3,5-ditert-butyl-2-oxidophenyl)methyl]-1,4,7-triazonan-1-yl]methyl]-4,6-ditert-butylphenolate;cyclopentane;2,2-dimethylbutane;uranium(3+) 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;cyclopentane;2,2-dimethylbutane;uranium(3+)?
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;cyclopentane;2,2-dimethylbutane;uranium(3+) (CID 139119864) is 2-[[4,7-bis[(3,5-ditert-butyl-2-oxidophenyl)methyl]-1,4,7-triazonan-1-yl]methyl]-4,6-ditert-butylphenolate;cyclopentane;2,2-dimethylbutane;uranium(3+).
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;cyclopentane;2,2-dimethylbutane;uranium(3+)?
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;cyclopentane;2,2-dimethylbutane;uranium(3+) is C1CCCC1.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.CCC(C)(C)C.[U+3].
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;cyclopentane;2,2-dimethylbutane;uranium(3+)?
The InChIKey is ZUSQOTGYARNYBM-UHFFFAOYSA-K. The full InChI is InChI=1S/C51H81N3O3.C6H14.C5H10.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;1-5-6(2,3)4;1-2-4-5-3-1;/h25-30,55-57H,19-24,31-33H2,1-18H3;5H2,1-4H3;1-5H2;/q;;;+3/p-3.
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;cyclopentane;2,2-dimethylbutane;uranium(3+)?
2-[[4,7-bis[(3,5-ditert-butyl-2-oxidophenyl)methyl]-1,4,7-triazonan-1-yl]methyl]-4,6-ditert-butylphenolate;cyclopentane;2,2-dimethylbutane;uranium(3+) has a molecular weight of 1175.54 g/mol, XLogP of 13.91, 6 rotatable bonds, 0 hydrogen bond donors, and 6 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;cyclopentane;2,2-dimethylbutane;uranium(3+) is sourced from PubChem (CID 139119864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).