2-(1-adamantyl)-6-[[4,7-bis[[3-(1-adamantyl)-5-methyl-2-oxidophenyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-methylphenolate;uranium(3+)

C60H78N3O3U — CID 131888664

IUPAC2-(1-adamantyl)-6-[[4,7-bis[[3-(1-adamantyl)-5-methyl-2-oxidophenyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-methylphenolate;uranium(3+)
SMILESCc1cc(CN2CCN(Cc3cc(C)cc(C45CC6CC(CC(C6)C4)C5)c3[O-])CCN(Cc3cc(C)cc(C45CC6CC(CC(C6)C4)C5)c3[O-])CC2)c([O-])c(C23CC4CC(CC(C4)C2)C3)c1.[U+3]
InChIInChI=1S/C60H81N3O3.U/c1-37-10-49(55(64)52(13-37)58-25-40-16-41(26-58)18-42(17-40)27-58)34-61-4-6-62(35-50-11-38(2)14-53(56(50)65)59-28-43-19-44(29-59)21-45(20-43)30-59)8-9-63(7-5-61)36-51-12-39(3)15-54(57(51)66)60-31-46-22-47(32-60)24-48(23-46)33-60;/h10-15,40-48,64-66H,4-9,16-36H2,1-3H3;/q;+3/p-3
InChIKeyLRRXZWYRLPIUJH-UHFFFAOYSA-K
MW1127.33 g/mol
LogP10.06
Rot. Bonds9

About 2-(1-adamantyl)-6-[[4,7-bis[[3-(1-adamantyl)-5-methyl-2-oxidophenyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-methylphenolate;uranium(3+)

2-(1-adamantyl)-6-[[4,7-bis[[3-(1-adamantyl)-5-methyl-2-oxidophenyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-methylphenolate;uranium(3+) (PubChem CID 131888664) has the molecular formula C60H78N3O3U and a molecular weight of 1127.33 g/mol. Its IUPAC name is 2-(1-adamantyl)-6-[[4,7-bis[[3-(1-adamantyl)-5-methyl-2-oxidophenyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-methylphenolate;uranium(3+).

Molecular Properties

Compound Name2-(1-adamantyl)-6-[[4,7-bis[[3-(1-adamantyl)-5-methyl-2-oxidophenyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-methylphenolate;uranium(3+)
PubChem CID131888664
Molecular FormulaC60H78N3O3U
Molecular Weight1127.33 g/mol
Exact Mass1126.66
IUPAC Name2-(1-adamantyl)-6-[[4,7-bis[[3-(1-adamantyl)-5-methyl-2-oxidophenyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-methylphenolate;uranium(3+)
SMILESCc1cc(CN2CCN(Cc3cc(C)cc(C45CC6CC(CC(C6)C4)C5)c3[O-])CCN(Cc3cc(C)cc(C45CC6CC(CC(C6)C4)C5)c3[O-])CC2)c([O-])c(C23CC4CC(CC(C4)C2)C3)c1.[U+3]
InChIInChI=1S/C60H81N3O3.U/c1-37-10-49(55(64)52(13-37)58-25-40-16-41(26-58)18-42(17-40)27-58)34-61-4-6-62(35-50-11-38(2)14-53(56(50)65)59-28-43-19-44(29-59)21-45(20-43)30-59)8-9-63(7-5-61)36-51-12-39(3)15-54(57(51)66)60-31-46-22-47(32-60)24-48(23-46)33-60;/h10-15,40-48,64-66H,4-9,16-36H2,1-3H3;/q;+3/p-3
InChIKeyLRRXZWYRLPIUJH-UHFFFAOYSA-K
XLogP10.06
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001127.33
LogP ≤ 510.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-(1-adamantyl)-6-[[4,7-bis[[3-(1-adamantyl)-5-methyl-2-oxidophenyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-methylphenolate;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(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
2-(1-Adamantyl)-6-[[2-[(3,5-diiodo-2-oxidophenyl)methyl-methylamino]ethyl-methylamino]methyl]-4-methylphenolate;bis(2-methylpropan-2-olate);pentane;zirconium(4+)
CID 139101027
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 2-(1-adamantyl)-6-[[4,7-bis[[3-(1-adamantyl)-5-methyl-2-oxidophenyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-methylphenolate;uranium(3+)?
The IUPAC name of 2-(1-adamantyl)-6-[[4,7-bis[[3-(1-adamantyl)-5-methyl-2-oxidophenyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-methylphenolate;uranium(3+) (CID 131888664) is 2-(1-adamantyl)-6-[[4,7-bis[[3-(1-adamantyl)-5-methyl-2-oxidophenyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-methylphenolate;uranium(3+).
What is the SMILES notation for 2-(1-adamantyl)-6-[[4,7-bis[[3-(1-adamantyl)-5-methyl-2-oxidophenyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-methylphenolate;uranium(3+)?
The canonical SMILES for 2-(1-adamantyl)-6-[[4,7-bis[[3-(1-adamantyl)-5-methyl-2-oxidophenyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-methylphenolate;uranium(3+) is Cc1cc(CN2CCN(Cc3cc(C)cc(C45CC6CC(CC(C6)C4)C5)c3[O-])CCN(Cc3cc(C)cc(C45CC6CC(CC(C6)C4)C5)c3[O-])CC2)c([O-])c(C23CC4CC(CC(C4)C2)C3)c1.[U+3].
What is the InChIKey of 2-(1-adamantyl)-6-[[4,7-bis[[3-(1-adamantyl)-5-methyl-2-oxidophenyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-methylphenolate;uranium(3+)?
The InChIKey is LRRXZWYRLPIUJH-UHFFFAOYSA-K. The full InChI is InChI=1S/C60H81N3O3.U/c1-37-10-49(55(64)52(13-37)58-25-40-16-41(26-58)18-42(17-40)27-58)34-61-4-6-62(35-50-11-38(2)14-53(56(50)65)59-28-43-19-44(29-59)21-45(20-43)30-59)8-9-63(7-5-61)36-51-12-39(3)15-54(57(51)66)60-31-46-22-47(32-60)24-48(23-46)33-60;/h10-15,40-48,64-66H,4-9,16-36H2,1-3H3;/q;+3/p-3.
What are the key properties of 2-(1-adamantyl)-6-[[4,7-bis[[3-(1-adamantyl)-5-methyl-2-oxidophenyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-methylphenolate;uranium(3+)?
2-(1-adamantyl)-6-[[4,7-bis[[3-(1-adamantyl)-5-methyl-2-oxidophenyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-methylphenolate;uranium(3+) has a molecular weight of 1127.33 g/mol, XLogP of 10.06, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-6-[[4,7-bis[[3-(1-adamantyl)-5-methyl-2-oxidophenyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-methylphenolate;uranium(3+) is sourced from PubChem (CID 131888664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).