samarium(3+);tris(2,4,6-trimethylphenolate)

C27H33O3Sm — CID 101332383

IUPACsamarium(3+);tris(2,4,6-trimethylphenolate)
SMILESCc1cc(C)c([O-])c(C)c1.Cc1cc(C)c([O-])c(C)c1.Cc1cc(C)c([O-])c(C)c1.[Sm+3]
InChIInChI=1S/3C9H12O.Sm/c3*1-6-4-7(2)9(10)8(3)5-6;/h3*4-5,10H,1-3H3;/q;;;+3/p-3
InChIKeyYGGMZWMNNJGGGQ-UHFFFAOYSA-K
MW555.92 g/mol
LogP5.06
Rot. Bonds

About samarium(3+);tris(2,4,6-trimethylphenolate)

samarium(3+);tris(2,4,6-trimethylphenolate) (PubChem CID 101332383) has the molecular formula C27H33O3Sm and a molecular weight of 555.92 g/mol. Its IUPAC name is samarium(3+);tris(2,4,6-trimethylphenolate).

Molecular Properties

Compound Namesamarium(3+);tris(2,4,6-trimethylphenolate)
PubChem CID101332383
Molecular FormulaC27H33O3Sm
Molecular Weight555.92 g/mol
Exact Mass557.16
IUPAC Namesamarium(3+);tris(2,4,6-trimethylphenolate)
SMILESCc1cc(C)c([O-])c(C)c1.Cc1cc(C)c([O-])c(C)c1.Cc1cc(C)c([O-])c(C)c1.[Sm+3]
InChIInChI=1S/3C9H12O.Sm/c3*1-6-4-7(2)9(10)8(3)5-6;/h3*4-5,10H,1-3H3;/q;;;+3/p-3
InChIKeyYGGMZWMNNJGGGQ-UHFFFAOYSA-K
XLogP5.06
TPSA69.18 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.92
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

lithium 2-tert-butyl-4,6-dimethylphenolate
CID 23711471
4-iodo-2,6-dimethylphenolate
CID 154609611
(2,4,6-trimethylphenyl)-(2,4,6-trimethylphenyl)phosphanylidenephosphane
CID 23413764
4-diazonio-2,6-dimethylphenolate
CID 11073572
2-[[2-[(3,5-dimethyl-2-oxidophenyl)methyl-methylamino]ethyl-methylamino]methyl]-4,6-dimethylphenolate;methanolate;titanium(4+)
CID 57413630
sodium 3,5-dimethylphenolate
CID 23674036
2,4,6-trimethylbenzeneselenolate
CID 13099944
CID 174602937
CID 174602937
2-[[(3,5-dimethyl-2-oxidophenyl)methyl-(2-oxidoethyl)amino]methyl]-4,6-dimethylphenolate;2,6-dimethylphenolate;titanium(4+)
CID 139127097
potassium 2,4-dimethylphenolate
CID 23677781
CID 171375446
CID 171375446
titanium;bis(1,3,5-trimethylbenzene)
CID 12633333

Frequently Asked Questions

What is the IUPAC name of samarium(3+);tris(2,4,6-trimethylphenolate)?
The IUPAC name of samarium(3+);tris(2,4,6-trimethylphenolate) (CID 101332383) is samarium(3+);tris(2,4,6-trimethylphenolate).
What is the SMILES notation for samarium(3+);tris(2,4,6-trimethylphenolate)?
The canonical SMILES for samarium(3+);tris(2,4,6-trimethylphenolate) is Cc1cc(C)c([O-])c(C)c1.Cc1cc(C)c([O-])c(C)c1.Cc1cc(C)c([O-])c(C)c1.[Sm+3].
What is the InChIKey of samarium(3+);tris(2,4,6-trimethylphenolate)?
The InChIKey is YGGMZWMNNJGGGQ-UHFFFAOYSA-K. The full InChI is InChI=1S/3C9H12O.Sm/c3*1-6-4-7(2)9(10)8(3)5-6;/h3*4-5,10H,1-3H3;/q;;;+3/p-3.
What are the key properties of samarium(3+);tris(2,4,6-trimethylphenolate)?
samarium(3+);tris(2,4,6-trimethylphenolate) has a molecular weight of 555.92 g/mol, XLogP of 5.06, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for samarium(3+);tris(2,4,6-trimethylphenolate) is sourced from PubChem (CID 101332383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).