2,4-ditert-butylphenol;tris(2,4-ditert-butylphenolate);gadolinium(3+);oxolane

C68H109GdO7 — CID 139161836

IUPAC2,4-ditert-butylphenol;tris(2,4-ditert-butylphenolate);gadolinium(3+);oxolane
SMILESC1CCOC1.C1CCOC1.C1CCOC1.CC(C)(C)c1ccc(O)c(C(C)(C)C)c1.CC(C)(C)c1ccc([O-])c(C(C)(C)C)c1.CC(C)(C)c1ccc([O-])c(C(C)(C)C)c1.CC(C)(C)c1ccc([O-])c(C(C)(C)C)c1.[Gd+3]
InChIInChI=1S/4C14H22O.3C4H8O.Gd/c4*1-13(2,3)10-7-8-12(15)11(9-10)14(4,5)6;3*1-2-4-5-3-1;/h4*7-9,15H,1-6H3;3*1-4H2;/q;;;;;;;+3/p-3
InChIKeyQINSWYDIDIBMQB-UHFFFAOYSA-K
MW1195.86 g/mol
LogP16.44
Rot. Bonds

About 2,4-ditert-butylphenol;tris(2,4-ditert-butylphenolate);gadolinium(3+);oxolane

2,4-ditert-butylphenol;tris(2,4-ditert-butylphenolate);gadolinium(3+);oxolane (PubChem CID 139161836) has the molecular formula C68H109GdO7 and a molecular weight of 1195.86 g/mol. Its IUPAC name is 2,4-ditert-butylphenol;tris(2,4-ditert-butylphenolate);gadolinium(3+);oxolane.

Molecular Properties

Compound Name2,4-ditert-butylphenol;tris(2,4-ditert-butylphenolate);gadolinium(3+);oxolane
PubChem CID139161836
Molecular FormulaC68H109GdO7
Molecular Weight1195.86 g/mol
Exact Mass1195.74
IUPAC Name2,4-ditert-butylphenol;tris(2,4-ditert-butylphenolate);gadolinium(3+);oxolane
SMILESC1CCOC1.C1CCOC1.C1CCOC1.CC(C)(C)c1ccc(O)c(C(C)(C)C)c1.CC(C)(C)c1ccc([O-])c(C(C)(C)C)c1.CC(C)(C)c1ccc([O-])c(C(C)(C)C)c1.CC(C)(C)c1ccc([O-])c(C(C)(C)C)c1.[Gd+3]
InChIInChI=1S/4C14H22O.3C4H8O.Gd/c4*1-13(2,3)10-7-8-12(15)11(9-10)14(4,5)6;3*1-2-4-5-3-1;/h4*7-9,15H,1-6H3;3*1-4H2;/q;;;;;;;+3/p-3
InChIKeyQINSWYDIDIBMQB-UHFFFAOYSA-K
XLogP16.44
TPSA117.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001195.86
LogP ≤ 516.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butylphenol;tris(2,4-ditert-butylphenolate);gadolinium(3+);oxolane?
The IUPAC name of 2,4-ditert-butylphenol;tris(2,4-ditert-butylphenolate);gadolinium(3+);oxolane (CID 139161836) is 2,4-ditert-butylphenol;tris(2,4-ditert-butylphenolate);gadolinium(3+);oxolane.
What is the SMILES notation for 2,4-ditert-butylphenol;tris(2,4-ditert-butylphenolate);gadolinium(3+);oxolane?
The canonical SMILES for 2,4-ditert-butylphenol;tris(2,4-ditert-butylphenolate);gadolinium(3+);oxolane is C1CCOC1.C1CCOC1.C1CCOC1.CC(C)(C)c1ccc(O)c(C(C)(C)C)c1.CC(C)(C)c1ccc([O-])c(C(C)(C)C)c1.CC(C)(C)c1ccc([O-])c(C(C)(C)C)c1.CC(C)(C)c1ccc([O-])c(C(C)(C)C)c1.[Gd+3].
What is the InChIKey of 2,4-ditert-butylphenol;tris(2,4-ditert-butylphenolate);gadolinium(3+);oxolane?
The InChIKey is QINSWYDIDIBMQB-UHFFFAOYSA-K. The full InChI is InChI=1S/4C14H22O.3C4H8O.Gd/c4*1-13(2,3)10-7-8-12(15)11(9-10)14(4,5)6;3*1-2-4-5-3-1;/h4*7-9,15H,1-6H3;3*1-4H2;/q;;;;;;;+3/p-3.
What are the key properties of 2,4-ditert-butylphenol;tris(2,4-ditert-butylphenolate);gadolinium(3+);oxolane?
2,4-ditert-butylphenol;tris(2,4-ditert-butylphenolate);gadolinium(3+);oxolane has a molecular weight of 1195.86 g/mol, XLogP of 16.44, 0 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-ditert-butylphenol;tris(2,4-ditert-butylphenolate);gadolinium(3+);oxolane is sourced from PubChem (CID 139161836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).