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

C57H87N6O3U — CID 139119551

IUPACtris(acetonitrile);2-[[4,7-bis[(3,5-ditert-butyl-2-oxidophenyl)methyl]-1,4,7-triazonan-1-yl]methyl]-4,6-ditert-butylphenolate;uranium(3+)
SMILESCC#N.CC#N.CC#N.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.[U+3]
InChIInChI=1S/C51H81N3O3.3C2H3N.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;3*1-2-3;/h25-30,55-57H,19-24,31-33H2,1-18H3;3*1H3;/q;;;;+3/p-3
InChIKeyOLPODDQQYGKTSM-UHFFFAOYSA-K
MW1142.39 g/mol
LogP11.10
Rot. Bonds6

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

tris(acetonitrile);2-[[4,7-bis[(3,5-ditert-butyl-2-oxidophenyl)methyl]-1,4,7-triazonan-1-yl]methyl]-4,6-ditert-butylphenolate;uranium(3+) (PubChem CID 139119551) has the molecular formula C57H87N6O3U and a molecular weight of 1142.39 g/mol. Its IUPAC name is tris(acetonitrile);2-[[4,7-bis[(3,5-ditert-butyl-2-oxidophenyl)methyl]-1,4,7-triazonan-1-yl]methyl]-4,6-ditert-butylphenolate;uranium(3+).

Molecular Properties

Compound Nametris(acetonitrile);2-[[4,7-bis[(3,5-ditert-butyl-2-oxidophenyl)methyl]-1,4,7-triazonan-1-yl]methyl]-4,6-ditert-butylphenolate;uranium(3+)
PubChem CID139119551
Molecular FormulaC57H87N6O3U
Molecular Weight1142.39 g/mol
Exact Mass1141.73
IUPAC Nametris(acetonitrile);2-[[4,7-bis[(3,5-ditert-butyl-2-oxidophenyl)methyl]-1,4,7-triazonan-1-yl]methyl]-4,6-ditert-butylphenolate;uranium(3+)
SMILESCC#N.CC#N.CC#N.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.[U+3]
InChIInChI=1S/C51H81N3O3.3C2H3N.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;3*1-2-3;/h25-30,55-57H,19-24,31-33H2,1-18H3;3*1H3;/q;;;;+3/p-3
InChIKeyOLPODDQQYGKTSM-UHFFFAOYSA-K
XLogP11.10
TPSA150.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001142.39
LogP ≤ 511.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

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Related Compounds

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
6,6',6''-((1,4,7-triazacyclononane-1,4,7-triyl)tris(methylene))tris(2-(adamantan-1-yl)-4-methylphenolate)uranium(III)
CID 131888664
6,6',6''-((1,4,7-triazacyclononane-1,4,7-triyl)tris(methylene))tris(2-(adamantan-1-yl)-4-methylphenolate)uranium(V)-oxide
CID 132274988
Bis(2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-oxidophenyl)methyl-methylamino]ethyl-methylamino]methyl]phenolate);propan-2-olate;bis(yttrium(3+));hydroxide
CID 139042677
2-[[(2S)-2-[(2R)-1-[(3,5-dimethyl-2-oxidophenyl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]-4,6-dimethylphenolate;hafnium(4+);bis(propan-2-olate)
CID 139045646
2-[[(2S)-2-[(2S)-1-[(3,5-dimethyl-2-oxidophenyl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]-4,6-dimethylphenolate;hafnium(4+);bis(propan-2-olate)
CID 139045647
2-[[(2R)-2-[(2R)-1-[(3,5-dimethyl-2-oxidophenyl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]-4,6-dimethylphenolate;hafnium(4+);bis(propan-2-olate)
CID 139045648
2-[[(2S)-2-[(2R)-1-[(3,5-dimethyl-2-oxidophenyl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]methyl]-4,6-dimethylphenolate;bis(propan-2-olate);titanium(4+)
CID 139045649
{Bis(3,5-Di-tert-butyl-2-oxidobenzyl)[2-(N,N-dimethylamino)ethyl]amine-kappa^4^N,N',O,O'}zinc(II)
CID 139059858
Bis(trimethylsilyl)azanide;2,4-ditert-butyl-6-[[4-[(3,5-ditert-butyl-2-oxidophenyl)methyl]piperazin-1-yl]methyl]phenolate;oxolane;yttrium(3+)
CID 139107547
Bis(trimethylsilyl)azanide;2,4-ditert-butyl-6-[[4-[(3,5-ditert-butyl-2-oxidophenyl)methyl]piperazin-1-yl]methyl]phenolate;oxolane;samarium(3+)
CID 139107548
Bis(2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-oxidophenyl)methyl-methylamino]ethyl-methylamino]methyl]phenolate);hexane;thorium(4+)
CID 139108491

Frequently Asked Questions

What is the IUPAC name of tris(acetonitrile);2-[[4,7-bis[(3,5-ditert-butyl-2-oxidophenyl)methyl]-1,4,7-triazonan-1-yl]methyl]-4,6-ditert-butylphenolate;uranium(3+)?
The IUPAC name of tris(acetonitrile);2-[[4,7-bis[(3,5-ditert-butyl-2-oxidophenyl)methyl]-1,4,7-triazonan-1-yl]methyl]-4,6-ditert-butylphenolate;uranium(3+) (CID 139119551) is tris(acetonitrile);2-[[4,7-bis[(3,5-ditert-butyl-2-oxidophenyl)methyl]-1,4,7-triazonan-1-yl]methyl]-4,6-ditert-butylphenolate;uranium(3+).
What is the SMILES notation for tris(acetonitrile);2-[[4,7-bis[(3,5-ditert-butyl-2-oxidophenyl)methyl]-1,4,7-triazonan-1-yl]methyl]-4,6-ditert-butylphenolate;uranium(3+)?
The canonical SMILES for tris(acetonitrile);2-[[4,7-bis[(3,5-ditert-butyl-2-oxidophenyl)methyl]-1,4,7-triazonan-1-yl]methyl]-4,6-ditert-butylphenolate;uranium(3+) is CC#N.CC#N.CC#N.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.[U+3].
What is the InChIKey of tris(acetonitrile);2-[[4,7-bis[(3,5-ditert-butyl-2-oxidophenyl)methyl]-1,4,7-triazonan-1-yl]methyl]-4,6-ditert-butylphenolate;uranium(3+)?
The InChIKey is OLPODDQQYGKTSM-UHFFFAOYSA-K. The full InChI is InChI=1S/C51H81N3O3.3C2H3N.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;3*1-2-3;/h25-30,55-57H,19-24,31-33H2,1-18H3;3*1H3;/q;;;;+3/p-3.
What are the key properties of tris(acetonitrile);2-[[4,7-bis[(3,5-ditert-butyl-2-oxidophenyl)methyl]-1,4,7-triazonan-1-yl]methyl]-4,6-ditert-butylphenolate;uranium(3+)?
tris(acetonitrile);2-[[4,7-bis[(3,5-ditert-butyl-2-oxidophenyl)methyl]-1,4,7-triazonan-1-yl]methyl]-4,6-ditert-butylphenolate;uranium(3+) has a molecular weight of 1142.39 g/mol, XLogP of 11.10, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tris(acetonitrile);2-[[4,7-bis[(3,5-ditert-butyl-2-oxidophenyl)methyl]-1,4,7-triazonan-1-yl]methyl]-4,6-ditert-butylphenolate;uranium(3+) is sourced from PubChem (CID 139119551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).