2,4-ditert-butyl-6-[[4,7,10-tris[(3,5-ditert-butyl-2-oxidophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl]phenolate;uranium(4+)

C68H104N4O4U — CID 139144062

IUPAC2,4-ditert-butyl-6-[[4,7,10-tris[(3,5-ditert-butyl-2-oxidophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl]phenolate;uranium(4+)
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-])CCN(Cc3cc(C(C)(C)C)cc(C(C)(C)C)c3[O-])CC2)c([O-])c(C(C)(C)C)c1.[U+4]
InChIInChI=1S/C68H108N4O4.U/c1-61(2,3)49-33-45(57(73)53(37-49)65(13,14)15)41-69-25-27-70(42-46-34-50(62(4,5)6)38-54(58(46)74)66(16,17)18)29-31-72(44-48-36-52(64(10,11)12)40-56(60(48)76)68(22,23)24)32-30-71(28-26-69)43-47-35-51(63(7,8)9)39-55(59(47)75)67(19,20)21;/h33-40,73-76H,25-32,41-44H2,1-24H3;/q;+4/p-4
InChIKeyJXXIYEQYBPWFMG-UHFFFAOYSA-J
MW1279.63 g/mol
LogP12.68
Rot. Bonds8

About 2,4-ditert-butyl-6-[[4,7,10-tris[(3,5-ditert-butyl-2-oxidophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl]phenolate;uranium(4+)

2,4-ditert-butyl-6-[[4,7,10-tris[(3,5-ditert-butyl-2-oxidophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl]phenolate;uranium(4+) (PubChem CID 139144062) has the molecular formula C68H104N4O4U and a molecular weight of 1279.63 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-[[4,7,10-tris[(3,5-ditert-butyl-2-oxidophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl]phenolate;uranium(4+).

Molecular Properties

Compound Name2,4-ditert-butyl-6-[[4,7,10-tris[(3,5-ditert-butyl-2-oxidophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl]phenolate;uranium(4+)
PubChem CID139144062
Molecular FormulaC68H104N4O4U
Molecular Weight1279.63 g/mol
Exact Mass1278.86
IUPAC Name2,4-ditert-butyl-6-[[4,7,10-tris[(3,5-ditert-butyl-2-oxidophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl]phenolate;uranium(4+)
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-])CCN(Cc3cc(C(C)(C)C)cc(C(C)(C)C)c3[O-])CC2)c([O-])c(C(C)(C)C)c1.[U+4]
InChIInChI=1S/C68H108N4O4.U/c1-61(2,3)49-33-45(57(73)53(37-49)65(13,14)15)41-69-25-27-70(42-46-34-50(62(4,5)6)38-54(58(46)74)66(16,17)18)29-31-72(44-48-36-52(64(10,11)12)40-56(60(48)76)68(22,23)24)32-30-71(28-26-69)43-47-35-51(63(7,8)9)39-55(59(47)75)67(19,20)21;/h33-40,73-76H,25-32,41-44H2,1-24H3;/q;+4/p-4
InChIKeyJXXIYEQYBPWFMG-UHFFFAOYSA-J
XLogP12.68
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001279.63
LogP ≤ 512.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2,4-ditert-butyl-6-[[4,7,10-tris[(3,5-ditert-butyl-2-oxidophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl]phenolate;uranium(4+) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-6-[[4,7,10-tris[(3,5-ditert-butyl-2-oxidophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl]phenolate;uranium(4+)?
The IUPAC name of 2,4-ditert-butyl-6-[[4,7,10-tris[(3,5-ditert-butyl-2-oxidophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl]phenolate;uranium(4+) (CID 139144062) is 2,4-ditert-butyl-6-[[4,7,10-tris[(3,5-ditert-butyl-2-oxidophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl]phenolate;uranium(4+).
What is the SMILES notation for 2,4-ditert-butyl-6-[[4,7,10-tris[(3,5-ditert-butyl-2-oxidophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl]phenolate;uranium(4+)?
The canonical SMILES for 2,4-ditert-butyl-6-[[4,7,10-tris[(3,5-ditert-butyl-2-oxidophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl]phenolate;uranium(4+) 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-])CCN(Cc3cc(C(C)(C)C)cc(C(C)(C)C)c3[O-])CC2)c([O-])c(C(C)(C)C)c1.[U+4].
What is the InChIKey of 2,4-ditert-butyl-6-[[4,7,10-tris[(3,5-ditert-butyl-2-oxidophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl]phenolate;uranium(4+)?
The InChIKey is JXXIYEQYBPWFMG-UHFFFAOYSA-J. The full InChI is InChI=1S/C68H108N4O4.U/c1-61(2,3)49-33-45(57(73)53(37-49)65(13,14)15)41-69-25-27-70(42-46-34-50(62(4,5)6)38-54(58(46)74)66(16,17)18)29-31-72(44-48-36-52(64(10,11)12)40-56(60(48)76)68(22,23)24)32-30-71(28-26-69)43-47-35-51(63(7,8)9)39-55(59(47)75)67(19,20)21;/h33-40,73-76H,25-32,41-44H2,1-24H3;/q;+4/p-4.
What are the key properties of 2,4-ditert-butyl-6-[[4,7,10-tris[(3,5-ditert-butyl-2-oxidophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl]phenolate;uranium(4+)?
2,4-ditert-butyl-6-[[4,7,10-tris[(3,5-ditert-butyl-2-oxidophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl]phenolate;uranium(4+) has a molecular weight of 1279.63 g/mol, XLogP of 12.68, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-ditert-butyl-6-[[4,7,10-tris[(3,5-ditert-butyl-2-oxidophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl]phenolate;uranium(4+) is sourced from PubChem (CID 139144062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).