bis(cerium(4+));octakis(3,5-dimethylpyrazol-1-ide);toluene

C47H64Ce2N16 — CID 139171263

IUPACbis(cerium(4+));octakis(3,5-dimethylpyrazol-1-ide);toluene
SMILESCc1cc(C)[n-]n1.Cc1cc(C)[n-]n1.Cc1cc(C)[n-]n1.Cc1cc(C)[n-]n1.Cc1cc(C)[n-]n1.Cc1cc(C)[n-]n1.Cc1cc(C)[n-]n1.Cc1cc(C)[n-]n1.Cc1ccccc1.[Ce+4].[Ce+4]
InChIInChI=1S/C7H8.8C5H7N2.2Ce/c1-7-5-3-2-4-6-7;8*1-4-3-5(2)7-6-4;;/h2-6H,1H3;8*3H,1-2H3;;/q;8*-1;2*+4
InChIKeyWRHWKLUNRYJHFS-UHFFFAOYSA-N
MW1133.37 g/mol
LogP7.24
Rot. Bonds

About bis(cerium(4+));octakis(3,5-dimethylpyrazol-1-ide);toluene

bis(cerium(4+));octakis(3,5-dimethylpyrazol-1-ide);toluene (PubChem CID 139171263) has the molecular formula C47H64Ce2N16 and a molecular weight of 1133.37 g/mol. Its IUPAC name is bis(cerium(4+));octakis(3,5-dimethylpyrazol-1-ide);toluene.

Molecular Properties

Compound Namebis(cerium(4+));octakis(3,5-dimethylpyrazol-1-ide);toluene
PubChem CID139171263
Molecular FormulaC47H64Ce2N16
Molecular Weight1133.37 g/mol
Exact Mass1132.36
IUPAC Namebis(cerium(4+));octakis(3,5-dimethylpyrazol-1-ide);toluene
SMILESCc1cc(C)[n-]n1.Cc1cc(C)[n-]n1.Cc1cc(C)[n-]n1.Cc1cc(C)[n-]n1.Cc1cc(C)[n-]n1.Cc1cc(C)[n-]n1.Cc1cc(C)[n-]n1.Cc1cc(C)[n-]n1.Cc1ccccc1.[Ce+4].[Ce+4]
InChIInChI=1S/C7H8.8C5H7N2.2Ce/c1-7-5-3-2-4-6-7;8*1-4-3-5(2)7-6-4;;/h2-6H,1H3;8*3H,1-2H3;;/q;8*-1;2*+4
InChIKeyWRHWKLUNRYJHFS-UHFFFAOYSA-N
XLogP7.24
TPSA215.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001133.37
LogP ≤ 57.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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
Bis(cerium(3+));hexakis(3,5-ditert-butylpyrazol-1-ide);toluene
CID 139171269
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
Cerium(3+);toluene;bis(tris(3,5-dimethylpyrazol-1-yl)boranuide);azide
CID 168305817

Frequently Asked Questions

What is the IUPAC name of bis(cerium(4+));octakis(3,5-dimethylpyrazol-1-ide);toluene?
The IUPAC name of bis(cerium(4+));octakis(3,5-dimethylpyrazol-1-ide);toluene (CID 139171263) is bis(cerium(4+));octakis(3,5-dimethylpyrazol-1-ide);toluene.
What is the SMILES notation for bis(cerium(4+));octakis(3,5-dimethylpyrazol-1-ide);toluene?
The canonical SMILES for bis(cerium(4+));octakis(3,5-dimethylpyrazol-1-ide);toluene is Cc1cc(C)[n-]n1.Cc1cc(C)[n-]n1.Cc1cc(C)[n-]n1.Cc1cc(C)[n-]n1.Cc1cc(C)[n-]n1.Cc1cc(C)[n-]n1.Cc1cc(C)[n-]n1.Cc1cc(C)[n-]n1.Cc1ccccc1.[Ce+4].[Ce+4].
What is the InChIKey of bis(cerium(4+));octakis(3,5-dimethylpyrazol-1-ide);toluene?
The InChIKey is WRHWKLUNRYJHFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8.8C5H7N2.2Ce/c1-7-5-3-2-4-6-7;8*1-4-3-5(2)7-6-4;;/h2-6H,1H3;8*3H,1-2H3;;/q;8*-1;2*+4.
What are the key properties of bis(cerium(4+));octakis(3,5-dimethylpyrazol-1-ide);toluene?
bis(cerium(4+));octakis(3,5-dimethylpyrazol-1-ide);toluene has a molecular weight of 1133.37 g/mol, XLogP of 7.24, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(cerium(4+));octakis(3,5-dimethylpyrazol-1-ide);toluene is sourced from PubChem (CID 139171263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).