barium(2+);tris(1,2-dimethoxyethane);bis(2,6-di(propan-2-yl)phenolate)

C36H64BaO8 — CID 139176486

IUPACbarium(2+);tris(1,2-dimethoxyethane);bis(2,6-di(propan-2-yl)phenolate)
SMILESCC(C)c1cccc(C(C)C)c1[O-].CC(C)c1cccc(C(C)C)c1[O-].COCCOC.COCCOC.COCCOC.[Ba+2]
InChIInChI=1S/2C12H18O.3C4H10O2.Ba/c2*1-8(2)10-6-5-7-11(9(3)4)12(10)13;3*1-5-3-4-6-2;/h2*5-9,13H,1-4H3;3*3-4H2,1-2H3;/q;;;;;+2/p-2
InChIKeyHDQZAWXOPRKXDJ-UHFFFAOYSA-L
MW762.23 g/mol
LogP6.47
Rot. Bonds13

About barium(2+);tris(1,2-dimethoxyethane);bis(2,6-di(propan-2-yl)phenolate)

barium(2+);tris(1,2-dimethoxyethane);bis(2,6-di(propan-2-yl)phenolate) (PubChem CID 139176486) has the molecular formula C36H64BaO8 and a molecular weight of 762.23 g/mol. Its IUPAC name is barium(2+);tris(1,2-dimethoxyethane);bis(2,6-di(propan-2-yl)phenolate).

Molecular Properties

Compound Namebarium(2+);tris(1,2-dimethoxyethane);bis(2,6-di(propan-2-yl)phenolate)
PubChem CID139176486
Molecular FormulaC36H64BaO8
Molecular Weight762.23 g/mol
Exact Mass762.37
IUPAC Namebarium(2+);tris(1,2-dimethoxyethane);bis(2,6-di(propan-2-yl)phenolate)
SMILESCC(C)c1cccc(C(C)C)c1[O-].CC(C)c1cccc(C(C)C)c1[O-].COCCOC.COCCOC.COCCOC.[Ba+2]
InChIInChI=1S/2C12H18O.3C4H10O2.Ba/c2*1-8(2)10-6-5-7-11(9(3)4)12(10)13;3*1-5-3-4-6-2;/h2*5-9,13H,1-4H3;3*3-4H2,1-2H3;/q;;;;;+2/p-2
InChIKeyHDQZAWXOPRKXDJ-UHFFFAOYSA-L
XLogP6.47
TPSA101.50 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.23
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

tetracalcium;octakis(1,2-dimethoxyethane);octakis([2,6-di(propan-2-yl)phenyl]azanide)
CID 139108765
tris(2,6-di(propan-2-yl)phenolate);lanthanum(3+);oxolane
CID 139157940
1-(2-methoxyethoxymethoxy)-2-propan-2-ylbenzene
CID 57457861
2,5-bis[2,6-di(propan-2-yl)phenyl]-3,4-bis(2-methoxyethoxymethyl)thiophene
CID 118298822
2-[(E)-2-[4-(2-methoxyethoxy)phenyl]ethenyl]-1,3-di(propan-2-yl)benzene
CID 155632747
N-[2,6-di(propan-2-yl)phenyl]-2-(2-methoxyethylamino)acetamide;hydrochloride
CID 119671524
2-[bis(2-methoxyethyl)amino]-N-[2,6-di(propan-2-yl)phenyl]acetamide
CID 33483708
1,3-dimethoxypropan-2-yl 2-propan-2-ylbenzoate
CID 171485491
4-fluoro-2-(2-methoxyethoxy)-1-propan-2-ylbenzene
CID 167302497
1,3-di(propan-2-yl)-2-propoxybenzene
CID 59277560
2-ethoxy-1,3-di(propan-2-yl)benzene
CID 20769463
2,5-dimethylcyclopenta-1,3-diene;2,6-di(propan-2-yl)phenolate;titanium(3+);dichloride
CID 172789167

Frequently Asked Questions

What is the IUPAC name of barium(2+);tris(1,2-dimethoxyethane);bis(2,6-di(propan-2-yl)phenolate)?
The IUPAC name of barium(2+);tris(1,2-dimethoxyethane);bis(2,6-di(propan-2-yl)phenolate) (CID 139176486) is barium(2+);tris(1,2-dimethoxyethane);bis(2,6-di(propan-2-yl)phenolate).
What is the SMILES notation for barium(2+);tris(1,2-dimethoxyethane);bis(2,6-di(propan-2-yl)phenolate)?
The canonical SMILES for barium(2+);tris(1,2-dimethoxyethane);bis(2,6-di(propan-2-yl)phenolate) is CC(C)c1cccc(C(C)C)c1[O-].CC(C)c1cccc(C(C)C)c1[O-].COCCOC.COCCOC.COCCOC.[Ba+2].
What is the InChIKey of barium(2+);tris(1,2-dimethoxyethane);bis(2,6-di(propan-2-yl)phenolate)?
The InChIKey is HDQZAWXOPRKXDJ-UHFFFAOYSA-L. The full InChI is InChI=1S/2C12H18O.3C4H10O2.Ba/c2*1-8(2)10-6-5-7-11(9(3)4)12(10)13;3*1-5-3-4-6-2;/h2*5-9,13H,1-4H3;3*3-4H2,1-2H3;/q;;;;;+2/p-2.
What are the key properties of barium(2+);tris(1,2-dimethoxyethane);bis(2,6-di(propan-2-yl)phenolate)?
barium(2+);tris(1,2-dimethoxyethane);bis(2,6-di(propan-2-yl)phenolate) has a molecular weight of 762.23 g/mol, XLogP of 6.47, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for barium(2+);tris(1,2-dimethoxyethane);bis(2,6-di(propan-2-yl)phenolate) is sourced from PubChem (CID 139176486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).