tris(2,6-ditert-butyl-4-methylphenolate);N,N'-di(propan-2-yl)methanediimine;ytterbium(3+)

C52H83N2O3Yb — CID 139135633

IUPACtris(2,6-ditert-butyl-4-methylphenolate);N,N'-di(propan-2-yl)methanediimine;ytterbium(3+)
SMILESCC(C)N=C=NC(C)C.Cc1cc(C(C)(C)C)c([O-])c(C(C)(C)C)c1.Cc1cc(C(C)(C)C)c([O-])c(C(C)(C)C)c1.Cc1cc(C(C)(C)C)c([O-])c(C(C)(C)C)c1.[Yb+3]
InChIInChI=1S/3C15H24O.C7H14N2.Yb/c3*1-10-8-11(14(2,3)4)13(16)12(9-10)15(5,6)7;1-6(2)8-5-9-7(3)4;/h3*8-9,16H,1-7H3;6-7H,1-4H3;/q;;;;+3/p-3
InChIKeyGYJKGACDLAEHCO-UHFFFAOYSA-K
MW957.29 g/mol
LogP12.97
Rot. Bonds2

About tris(2,6-ditert-butyl-4-methylphenolate);N,N'-di(propan-2-yl)methanediimine;ytterbium(3+)

tris(2,6-ditert-butyl-4-methylphenolate);N,N'-di(propan-2-yl)methanediimine;ytterbium(3+) (PubChem CID 139135633) has the molecular formula C52H83N2O3Yb and a molecular weight of 957.29 g/mol. Its IUPAC name is tris(2,6-ditert-butyl-4-methylphenolate);N,N'-di(propan-2-yl)methanediimine;ytterbium(3+).

Molecular Properties

Compound Nametris(2,6-ditert-butyl-4-methylphenolate);N,N'-di(propan-2-yl)methanediimine;ytterbium(3+)
PubChem CID139135633
Molecular FormulaC52H83N2O3Yb
Molecular Weight957.29 g/mol
Exact Mass957.58
IUPAC Nametris(2,6-ditert-butyl-4-methylphenolate);N,N'-di(propan-2-yl)methanediimine;ytterbium(3+)
SMILESCC(C)N=C=NC(C)C.Cc1cc(C(C)(C)C)c([O-])c(C(C)(C)C)c1.Cc1cc(C(C)(C)C)c([O-])c(C(C)(C)C)c1.Cc1cc(C(C)(C)C)c([O-])c(C(C)(C)C)c1.[Yb+3]
InChIInChI=1S/3C15H24O.C7H14N2.Yb/c3*1-10-8-11(14(2,3)4)13(16)12(9-10)15(5,6)7;1-6(2)8-5-9-7(3)4;/h3*8-9,16H,1-7H3;6-7H,1-4H3;/q;;;;+3/p-3
InChIKeyGYJKGACDLAEHCO-UHFFFAOYSA-K
XLogP12.97
TPSA93.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500957.29
LogP ≤ 512.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze tris(2,6-ditert-butyl-4-methylphenolate);N,N'-di(propan-2-yl)methanediimine;ytterbium(3+) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

calcium bis(2,6-ditert-butyl-4-methylphenolate)
CID 162348693
lithium 2-tert-butyl-4,6-dimethylphenolate
CID 23711471
2-tert-butyl-6-[[(3-tert-butyl-5-methyl-2-oxidophenyl)methyl-[2-(dimethylamino)ethyl]amino]methyl]-4-methylphenolate;bis(propan-2-olate);titanium(4+)
CID 139152247
2-tert-butyl-4-methyl-6-[[(1S,2S)-2-oxidocyclohexyl]iminomethyl]phenolate;2-tert-butyl-4-methyl-6-[[(1R,2R)-2-oxidocyclohexyl]iminomethyl]phenolate;oxygen(2-);bis(propan-2-olate);bis(titanium(4+))
CID 139177586
1,3-ditert-butyl-2,5-dimethylbenzene;ethane
CID 158807348
2-tert-butyl-4-methyl-6-(propan-2-yliminomethyl)phenol
CID 135995158
bis(2-tert-butyl-4-methyl-6-[[(1R,2R)-2-oxidocyclohexyl]iminomethyl]phenolate);titanium(4+)
CID 139177591
2,6-ditert-butyl-4-methylphenol;ethane-1,2-diol
CID 175362699
dilithium;4,6-ditert-butyl-2-(3,5-ditert-butyl-2-methyl-6-oxidophenyl)-3-methylphenolate
CID 11236288
2,6-ditert-butyl-4-methylphenol;methanol
CID 161478470
tris(2,6-ditert-butyl-4-methylphenol);samarium
CID 11193670
Phenol, 2,6-bis(1,1-dimethylethyl)-4-methyl-, sodium salt
CID 87970249

Frequently Asked Questions

What is the IUPAC name of tris(2,6-ditert-butyl-4-methylphenolate);N,N'-di(propan-2-yl)methanediimine;ytterbium(3+)?
The IUPAC name of tris(2,6-ditert-butyl-4-methylphenolate);N,N'-di(propan-2-yl)methanediimine;ytterbium(3+) (CID 139135633) is tris(2,6-ditert-butyl-4-methylphenolate);N,N'-di(propan-2-yl)methanediimine;ytterbium(3+).
What is the SMILES notation for tris(2,6-ditert-butyl-4-methylphenolate);N,N'-di(propan-2-yl)methanediimine;ytterbium(3+)?
The canonical SMILES for tris(2,6-ditert-butyl-4-methylphenolate);N,N'-di(propan-2-yl)methanediimine;ytterbium(3+) is CC(C)N=C=NC(C)C.Cc1cc(C(C)(C)C)c([O-])c(C(C)(C)C)c1.Cc1cc(C(C)(C)C)c([O-])c(C(C)(C)C)c1.Cc1cc(C(C)(C)C)c([O-])c(C(C)(C)C)c1.[Yb+3].
What is the InChIKey of tris(2,6-ditert-butyl-4-methylphenolate);N,N'-di(propan-2-yl)methanediimine;ytterbium(3+)?
The InChIKey is GYJKGACDLAEHCO-UHFFFAOYSA-K. The full InChI is InChI=1S/3C15H24O.C7H14N2.Yb/c3*1-10-8-11(14(2,3)4)13(16)12(9-10)15(5,6)7;1-6(2)8-5-9-7(3)4;/h3*8-9,16H,1-7H3;6-7H,1-4H3;/q;;;;+3/p-3.
What are the key properties of tris(2,6-ditert-butyl-4-methylphenolate);N,N'-di(propan-2-yl)methanediimine;ytterbium(3+)?
tris(2,6-ditert-butyl-4-methylphenolate);N,N'-di(propan-2-yl)methanediimine;ytterbium(3+) has a molecular weight of 957.29 g/mol, XLogP of 12.97, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2,6-ditert-butyl-4-methylphenolate);N,N'-di(propan-2-yl)methanediimine;ytterbium(3+) is sourced from PubChem (CID 139135633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).