tris(2,6-di(propan-2-yl)phenolate);lanthanum(3+);oxolane

C56H91LaO8 — CID 139157940

IUPACtris(2,6-di(propan-2-yl)phenolate);lanthanum(3+);oxolane
SMILESC1CCOC1.C1CCOC1.C1CCOC1.C1CCOC1.C1CCOC1.CC(C)c1cccc(C(C)C)c1[O-].CC(C)c1cccc(C(C)C)c1[O-].CC(C)c1cccc(C(C)C)c1[O-].[La+3]
InChIInChI=1S/3C12H18O.5C4H8O.La/c3*1-8(2)10-6-5-7-11(9(3)4)12(10)13;5*1-2-4-5-3-1;/h3*5-9,13H,1-4H3;5*1-4H2;/q;;;;;;;;+3/p-3
InChIKeyIFGJSUVQTDEMNY-UHFFFAOYSA-K
MW1031.24 g/mol
LogP13.01
Rot. Bonds6

About tris(2,6-di(propan-2-yl)phenolate);lanthanum(3+);oxolane

tris(2,6-di(propan-2-yl)phenolate);lanthanum(3+);oxolane (PubChem CID 139157940) has the molecular formula C56H91LaO8 and a molecular weight of 1031.24 g/mol. Its IUPAC name is tris(2,6-di(propan-2-yl)phenolate);lanthanum(3+);oxolane.

Molecular Properties

Compound Nametris(2,6-di(propan-2-yl)phenolate);lanthanum(3+);oxolane
PubChem CID139157940
Molecular FormulaC56H91LaO8
Molecular Weight1031.24 g/mol
Exact Mass1030.58
IUPAC Nametris(2,6-di(propan-2-yl)phenolate);lanthanum(3+);oxolane
SMILESC1CCOC1.C1CCOC1.C1CCOC1.C1CCOC1.C1CCOC1.CC(C)c1cccc(C(C)C)c1[O-].CC(C)c1cccc(C(C)C)c1[O-].CC(C)c1cccc(C(C)C)c1[O-].[La+3]
InChIInChI=1S/3C12H18O.5C4H8O.La/c3*1-8(2)10-6-5-7-11(9(3)4)12(10)13;5*1-2-4-5-3-1;/h3*5-9,13H,1-4H3;5*1-4H2;/q;;;;;;;;+3/p-3
InChIKeyIFGJSUVQTDEMNY-UHFFFAOYSA-K
XLogP13.01
TPSA115.33 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001031.24
LogP ≤ 513.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

tris(2,6-di(propan-2-yl)phenolate);neodymium(3+);oxolane;toluene
CID 139157933
CID 6389258
CID 6389258
tripotassium;tris(2,6-dimethylphenolate);oxolane
CID 139131403
CID 162414939
CID 162414939
diaminogallylpotassium
CID 139033961
9-N,10-N-bis[2,6-di(propan-2-yl)phenyl]phenanthrene-9,10-diimine;oxolane
CID 139157818
tetramagnesium;bis(dichloromethane);hexakis(2,6-di(propan-2-yl)phenolate);tris([(2R)-oxolan-2-yl]methanolate);tris([(2S)-oxolan-2-yl]methanolate);bis(oxygen(2-));bis(titanium(4+))
CID 139126066
barium(2+);tris(1,2-dimethoxyethane);bis(2,6-di(propan-2-yl)phenolate)
CID 139176486
calcium;bis(2,6-ditert-butylphenolate);oxolane
CID 139089230
[C-tert-butyl-N-[2,6-di(propan-2-yl)phenyl]carbonimidoyl]-[2-[C-tert-butyl-N-[2,6-di(propan-2-yl)phenyl]carbonimidoyl]azanidylphenyl]azanide;oxolane;ytterbium(2+)
CID 139174947
azanide;[2,6-di(propan-2-yl)phenyl]-[(Z)-4-[2,6-di(propan-2-yl)phenyl]iminopent-2-en-2-yl]azanide;manganese(2+);oxolane
CID 153286122
2-methylpropane;oxolane
CID 70603205

Frequently Asked Questions

What is the IUPAC name of tris(2,6-di(propan-2-yl)phenolate);lanthanum(3+);oxolane?
The IUPAC name of tris(2,6-di(propan-2-yl)phenolate);lanthanum(3+);oxolane (CID 139157940) is tris(2,6-di(propan-2-yl)phenolate);lanthanum(3+);oxolane.
What is the SMILES notation for tris(2,6-di(propan-2-yl)phenolate);lanthanum(3+);oxolane?
The canonical SMILES for tris(2,6-di(propan-2-yl)phenolate);lanthanum(3+);oxolane is C1CCOC1.C1CCOC1.C1CCOC1.C1CCOC1.C1CCOC1.CC(C)c1cccc(C(C)C)c1[O-].CC(C)c1cccc(C(C)C)c1[O-].CC(C)c1cccc(C(C)C)c1[O-].[La+3].
What is the InChIKey of tris(2,6-di(propan-2-yl)phenolate);lanthanum(3+);oxolane?
The InChIKey is IFGJSUVQTDEMNY-UHFFFAOYSA-K. The full InChI is InChI=1S/3C12H18O.5C4H8O.La/c3*1-8(2)10-6-5-7-11(9(3)4)12(10)13;5*1-2-4-5-3-1;/h3*5-9,13H,1-4H3;5*1-4H2;/q;;;;;;;;+3/p-3.
What are the key properties of tris(2,6-di(propan-2-yl)phenolate);lanthanum(3+);oxolane?
tris(2,6-di(propan-2-yl)phenolate);lanthanum(3+);oxolane has a molecular weight of 1031.24 g/mol, XLogP of 13.01, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2,6-di(propan-2-yl)phenolate);lanthanum(3+);oxolane is sourced from PubChem (CID 139157940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).