bis(cerium(3+));hexakis(3,5-ditert-butylpyrazol-1-ide);toluene

C80H130Ce2N12 — CID 139171269

IUPACbis(cerium(3+));hexakis(3,5-ditert-butylpyrazol-1-ide);toluene
SMILESCC(C)(C)c1cc(C(C)(C)C)[n-]n1.CC(C)(C)c1cc(C(C)(C)C)[n-]n1.CC(C)(C)c1cc(C(C)(C)C)[n-]n1.CC(C)(C)c1cc(C(C)(C)C)[n-]n1.CC(C)(C)c1cc(C(C)(C)C)[n-]n1.CC(C)(C)c1cc(C(C)(C)C)[n-]n1.Cc1ccccc1.Cc1ccccc1.[Ce+3].[Ce+3]
InChIInChI=1S/6C11H19N2.2C7H8.2Ce/c6*1-10(2,3)8-7-9(13-12-8)11(4,5)6;2*1-7-5-3-2-4-6-7;;/h6*7H,1-6H3;2*2-6H,1H3;;/q6*-1;;;2*+3
InChIKeyCZCARVZGLATZAH-UHFFFAOYSA-N
MW1540.24 g/mol
LogP19.79
Rot. Bonds

About bis(cerium(3+));hexakis(3,5-ditert-butylpyrazol-1-ide);toluene

bis(cerium(3+));hexakis(3,5-ditert-butylpyrazol-1-ide);toluene (PubChem CID 139171269) has the molecular formula C80H130Ce2N12 and a molecular weight of 1540.24 g/mol. Its IUPAC name is bis(cerium(3+));hexakis(3,5-ditert-butylpyrazol-1-ide);toluene.

Molecular Properties

Compound Namebis(cerium(3+));hexakis(3,5-ditert-butylpyrazol-1-ide);toluene
PubChem CID139171269
Molecular FormulaC80H130Ce2N12
Molecular Weight1540.24 g/mol
Exact Mass1538.87
IUPAC Namebis(cerium(3+));hexakis(3,5-ditert-butylpyrazol-1-ide);toluene
SMILESCC(C)(C)c1cc(C(C)(C)C)[n-]n1.CC(C)(C)c1cc(C(C)(C)C)[n-]n1.CC(C)(C)c1cc(C(C)(C)C)[n-]n1.CC(C)(C)c1cc(C(C)(C)C)[n-]n1.CC(C)(C)c1cc(C(C)(C)C)[n-]n1.CC(C)(C)c1cc(C(C)(C)C)[n-]n1.Cc1ccccc1.Cc1ccccc1.[Ce+3].[Ce+3]
InChIInChI=1S/6C11H19N2.2C7H8.2Ce/c6*1-10(2,3)8-7-9(13-12-8)11(4,5)6;2*1-7-5-3-2-4-6-7;;/h6*7H,1-6H3;2*2-6H,1H3;;/q6*-1;;;2*+3
InChIKeyCZCARVZGLATZAH-UHFFFAOYSA-N
XLogP19.79
TPSA161.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms94
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001540.24
LogP ≤ 519.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Nonakis(3,5-diphenylpyrazol-1-ide);tris(lanthanum(3+))
CID 139155634
Nonakis(3,5-diphenylpyrazol-1-ide);tris(neodymium(3+))
CID 139155635
Hexakis(3,5-diphenylpyrazol-1-ide);bis(erbium(3+))
CID 139155636
Hexakis(3,5-diphenylpyrazolato)dilutetium(III)
CID 139155637
Tetrakis(cerium(3+));dodecakis(3,5-dimethylpyrazol-1-ide);toluene
CID 139172528
Cerium(3+);3,5-dimethylpyrazol-1-ide;toluene;bis(tris(3,5-dimethylpyrazol-1-yl)boranuide)
CID 168305815
Bis(cerium(4+));octakis(3,5-dimethylpyrazol-1-ide);toluene
CID 139171263

Frequently Asked Questions

What is the IUPAC name of bis(cerium(3+));hexakis(3,5-ditert-butylpyrazol-1-ide);toluene?
The IUPAC name of bis(cerium(3+));hexakis(3,5-ditert-butylpyrazol-1-ide);toluene (CID 139171269) is bis(cerium(3+));hexakis(3,5-ditert-butylpyrazol-1-ide);toluene.
What is the SMILES notation for bis(cerium(3+));hexakis(3,5-ditert-butylpyrazol-1-ide);toluene?
The canonical SMILES for bis(cerium(3+));hexakis(3,5-ditert-butylpyrazol-1-ide);toluene is CC(C)(C)c1cc(C(C)(C)C)[n-]n1.CC(C)(C)c1cc(C(C)(C)C)[n-]n1.CC(C)(C)c1cc(C(C)(C)C)[n-]n1.CC(C)(C)c1cc(C(C)(C)C)[n-]n1.CC(C)(C)c1cc(C(C)(C)C)[n-]n1.CC(C)(C)c1cc(C(C)(C)C)[n-]n1.Cc1ccccc1.Cc1ccccc1.[Ce+3].[Ce+3].
What is the InChIKey of bis(cerium(3+));hexakis(3,5-ditert-butylpyrazol-1-ide);toluene?
The InChIKey is CZCARVZGLATZAH-UHFFFAOYSA-N. The full InChI is InChI=1S/6C11H19N2.2C7H8.2Ce/c6*1-10(2,3)8-7-9(13-12-8)11(4,5)6;2*1-7-5-3-2-4-6-7;;/h6*7H,1-6H3;2*2-6H,1H3;;/q6*-1;;;2*+3.
What are the key properties of bis(cerium(3+));hexakis(3,5-ditert-butylpyrazol-1-ide);toluene?
bis(cerium(3+));hexakis(3,5-ditert-butylpyrazol-1-ide);toluene has a molecular weight of 1540.24 g/mol, XLogP of 19.79, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(cerium(3+));hexakis(3,5-ditert-butylpyrazol-1-ide);toluene is sourced from PubChem (CID 139171269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).