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

C55H83NdO6 — CID 139157933

IUPACtris(2,6-di(propan-2-yl)phenolate);neodymium(3+);oxolane;toluene
SMILESC1CCOC1.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-].Cc1ccccc1.[Nd+3]
InChIInChI=1S/3C12H18O.C7H8.3C4H8O.Nd/c3*1-8(2)10-6-5-7-11(9(3)4)12(10)13;1-7-5-3-2-4-6-7;3*1-2-4-5-3-1;/h3*5-9,13H,1-4H3;2-6H,1H3;3*1-4H2;/q;;;;;;;+3/p-3
InChIKeyCAQCIXFKXIJRQY-UHFFFAOYSA-K
MW984.50 g/mol
LogP13.41
Rot. Bonds6

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

tris(2,6-di(propan-2-yl)phenolate);neodymium(3+);oxolane;toluene (PubChem CID 139157933) has the molecular formula C55H83NdO6 and a molecular weight of 984.50 g/mol. Its IUPAC name is tris(2,6-di(propan-2-yl)phenolate);neodymium(3+);oxolane;toluene.

Molecular Properties

Compound Nametris(2,6-di(propan-2-yl)phenolate);neodymium(3+);oxolane;toluene
PubChem CID139157933
Molecular FormulaC55H83NdO6
Molecular Weight984.50 g/mol
Exact Mass981.53
IUPAC Nametris(2,6-di(propan-2-yl)phenolate);neodymium(3+);oxolane;toluene
SMILESC1CCOC1.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-].Cc1ccccc1.[Nd+3]
InChIInChI=1S/3C12H18O.C7H8.3C4H8O.Nd/c3*1-8(2)10-6-5-7-11(9(3)4)12(10)13;1-7-5-3-2-4-6-7;3*1-2-4-5-3-1;/h3*5-9,13H,1-4H3;2-6H,1H3;3*1-4H2;/q;;;;;;;+3/p-3
InChIKeyCAQCIXFKXIJRQY-UHFFFAOYSA-K
XLogP13.41
TPSA96.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500984.50
LogP ≤ 513.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tris(2,6-di(propan-2-yl)phenolate);neodymium(3+);oxolane;toluene?
The IUPAC name of tris(2,6-di(propan-2-yl)phenolate);neodymium(3+);oxolane;toluene (CID 139157933) is tris(2,6-di(propan-2-yl)phenolate);neodymium(3+);oxolane;toluene.
What is the SMILES notation for tris(2,6-di(propan-2-yl)phenolate);neodymium(3+);oxolane;toluene?
The canonical SMILES for tris(2,6-di(propan-2-yl)phenolate);neodymium(3+);oxolane;toluene is 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-].Cc1ccccc1.[Nd+3].
What is the InChIKey of tris(2,6-di(propan-2-yl)phenolate);neodymium(3+);oxolane;toluene?
The InChIKey is CAQCIXFKXIJRQY-UHFFFAOYSA-K. The full InChI is InChI=1S/3C12H18O.C7H8.3C4H8O.Nd/c3*1-8(2)10-6-5-7-11(9(3)4)12(10)13;1-7-5-3-2-4-6-7;3*1-2-4-5-3-1;/h3*5-9,13H,1-4H3;2-6H,1H3;3*1-4H2;/q;;;;;;;+3/p-3.
What are the key properties of tris(2,6-di(propan-2-yl)phenolate);neodymium(3+);oxolane;toluene?
tris(2,6-di(propan-2-yl)phenolate);neodymium(3+);oxolane;toluene has a molecular weight of 984.50 g/mol, XLogP of 13.41, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2,6-di(propan-2-yl)phenolate);neodymium(3+);oxolane;toluene is sourced from PubChem (CID 139157933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).