tris(2,6-ditert-butyl-4-methylphenol);samarium

C45H72O3Sm — CID 11193670

IUPACtris(2,6-ditert-butyl-4-methylphenol);samarium
SMILESCc1cc(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.[Sm]
InChIInChI=1S/3C15H24O.Sm/c3*1-10-8-11(14(2,3)4)13(16)12(9-10)15(5,6)7;/h3*8-9,16H,1-7H3;
InChIKeyDAGUFRFTFSMYIQ-UHFFFAOYSA-N
MW811.43 g/mol
LogP12.89
Rot. Bonds

About tris(2,6-ditert-butyl-4-methylphenol);samarium

tris(2,6-ditert-butyl-4-methylphenol);samarium (PubChem CID 11193670) has the molecular formula C45H72O3Sm and a molecular weight of 811.43 g/mol. Its IUPAC name is tris(2,6-ditert-butyl-4-methylphenol);samarium.

Molecular Properties

Compound Nametris(2,6-ditert-butyl-4-methylphenol);samarium
PubChem CID11193670
Molecular FormulaC45H72O3Sm
Molecular Weight811.43 g/mol
Exact Mass812.47
IUPAC Nametris(2,6-ditert-butyl-4-methylphenol);samarium
SMILESCc1cc(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.[Sm]
InChIInChI=1S/3C15H24O.Sm/c3*1-10-8-11(14(2,3)4)13(16)12(9-10)15(5,6)7;/h3*8-9,16H,1-7H3;
InChIKeyDAGUFRFTFSMYIQ-UHFFFAOYSA-N
XLogP12.89
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.43
LogP ≤ 512.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2,6-ditert-butyl-4-methylphenol;methanol
CID 161478470
Phenol, 2,6-bis(1,1-dimethylethyl)-4-methyl-, sodium salt
CID 87970249
2,6-ditert-butyl-4-methylphenol;titanium(2+);dichloride
CID 87485865
2,6-ditert-butyl-4-methylphenol;zirconium;hydrochloride
CID 87931050
bis(2,6-ditert-butyl-4-methylphenol);bis(1,2,3,4,5-pentamethylcyclopentane);samarium
CID 23229297
2,6-ditert-butyl-4-methylphenol;ethane-1,2-diol
CID 175362699
2,6-ditert-butyl-4-methylphenol;hydroxy(oxo)phosphanium
CID 135147079
2-tert-butyl-4,6-dimethylphenol
CID 87814182
2-tert-butylphenol;2,6-ditert-butyl-4-methylphenol
CID 19042670
carbanide;cyclopentane;2,6-ditert-butyl-4-methylphenol;dichlorotitanium
CID 162285588
bis(carbamothioic S-acid);2,6-ditert-butyl-4-methylphenol
CID 88528140
2,2-bis(3-tert-butyl-2-hydroxy-5-methylphenyl)propanoic acid
CID 88656141

Frequently Asked Questions

What is the IUPAC name of tris(2,6-ditert-butyl-4-methylphenol);samarium?
The IUPAC name of tris(2,6-ditert-butyl-4-methylphenol);samarium (CID 11193670) is tris(2,6-ditert-butyl-4-methylphenol);samarium.
What is the SMILES notation for tris(2,6-ditert-butyl-4-methylphenol);samarium?
The canonical SMILES for tris(2,6-ditert-butyl-4-methylphenol);samarium is 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.[Sm].
What is the InChIKey of tris(2,6-ditert-butyl-4-methylphenol);samarium?
The InChIKey is DAGUFRFTFSMYIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/3C15H24O.Sm/c3*1-10-8-11(14(2,3)4)13(16)12(9-10)15(5,6)7;/h3*8-9,16H,1-7H3;.
What are the key properties of tris(2,6-ditert-butyl-4-methylphenol);samarium?
tris(2,6-ditert-butyl-4-methylphenol);samarium has a molecular weight of 811.43 g/mol, XLogP of 12.89, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2,6-ditert-butyl-4-methylphenol);samarium is sourced from PubChem (CID 11193670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).