tetrakis(cerium(3+));dodecakis(3,5-dimethylpyrazol-1-ide);hexane

C66H98Ce4N24 — CID 139172529

IUPACtetrakis(cerium(3+));dodecakis(3,5-dimethylpyrazol-1-ide);hexane
SMILESCCCCCC.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.Cc1cc(C)[n-]n1.Cc1cc(C)[n-]n1.Cc1cc(C)[n-]n1.Cc1cc(C)[n-]n1.[Ce+3].[Ce+3].[Ce+3].[Ce+3]
InChIInChI=1S/C6H14.12C5H7N2.4Ce/c1-3-5-6-4-2;12*1-4-3-5(2)7-6-4;;;;/h3-6H2,1-2H3;12*3H,1-2H3;;;;/q;12*-1;4*+3
InChIKeyFRMBZYHDGMAUNP-UHFFFAOYSA-N
MW1788.14 g/mol
LogP10.45
Rot. Bonds3

About tetrakis(cerium(3+));dodecakis(3,5-dimethylpyrazol-1-ide);hexane

tetrakis(cerium(3+));dodecakis(3,5-dimethylpyrazol-1-ide);hexane (PubChem CID 139172529) has the molecular formula C66H98Ce4N24 and a molecular weight of 1788.14 g/mol. Its IUPAC name is tetrakis(cerium(3+));dodecakis(3,5-dimethylpyrazol-1-ide);hexane.

Molecular Properties

Compound Nametetrakis(cerium(3+));dodecakis(3,5-dimethylpyrazol-1-ide);hexane
PubChem CID139172529
Molecular FormulaC66H98Ce4N24
Molecular Weight1788.14 g/mol
Exact Mass1786.46
IUPAC Nametetrakis(cerium(3+));dodecakis(3,5-dimethylpyrazol-1-ide);hexane
SMILESCCCCCC.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.Cc1cc(C)[n-]n1.Cc1cc(C)[n-]n1.Cc1cc(C)[n-]n1.Cc1cc(C)[n-]n1.[Ce+3].[Ce+3].[Ce+3].[Ce+3]
InChIInChI=1S/C6H14.12C5H7N2.4Ce/c1-3-5-6-4-2;12*1-4-3-5(2)7-6-4;;;;/h3-6H2,1-2H3;12*3H,1-2H3;;;;/q;12*-1;4*+3
InChIKeyFRMBZYHDGMAUNP-UHFFFAOYSA-N
XLogP10.45
TPSA323.88 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds3
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001788.14
LogP ≤ 510.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tetrakis(cerium(3+));dodecakis(3,5-dimethylpyrazol-1-ide);hexane?
The IUPAC name of tetrakis(cerium(3+));dodecakis(3,5-dimethylpyrazol-1-ide);hexane (CID 139172529) is tetrakis(cerium(3+));dodecakis(3,5-dimethylpyrazol-1-ide);hexane.
What is the SMILES notation for tetrakis(cerium(3+));dodecakis(3,5-dimethylpyrazol-1-ide);hexane?
The canonical SMILES for tetrakis(cerium(3+));dodecakis(3,5-dimethylpyrazol-1-ide);hexane is CCCCCC.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.Cc1cc(C)[n-]n1.Cc1cc(C)[n-]n1.Cc1cc(C)[n-]n1.Cc1cc(C)[n-]n1.[Ce+3].[Ce+3].[Ce+3].[Ce+3].
What is the InChIKey of tetrakis(cerium(3+));dodecakis(3,5-dimethylpyrazol-1-ide);hexane?
The InChIKey is FRMBZYHDGMAUNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14.12C5H7N2.4Ce/c1-3-5-6-4-2;12*1-4-3-5(2)7-6-4;;;;/h3-6H2,1-2H3;12*3H,1-2H3;;;;/q;12*-1;4*+3.
What are the key properties of tetrakis(cerium(3+));dodecakis(3,5-dimethylpyrazol-1-ide);hexane?
tetrakis(cerium(3+));dodecakis(3,5-dimethylpyrazol-1-ide);hexane has a molecular weight of 1788.14 g/mol, XLogP of 10.45, 3 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(cerium(3+));dodecakis(3,5-dimethylpyrazol-1-ide);hexane is sourced from PubChem (CID 139172529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).