bis(2,6-ditert-butylphenol);methanidylbenzene;zirconium(2+)

C42H58O2Zr — CID 134902480

IUPACbis(2,6-ditert-butylphenol);methanidylbenzene;zirconium(2+)
SMILESCC(C)(C)c1cccc(C(C)(C)C)c1O.CC(C)(C)c1cccc(C(C)(C)C)c1O.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[Zr+2]
InChIInChI=1S/2C14H22O.2C7H7.Zr/c2*1-13(2,3)10-8-7-9-11(12(10)15)14(4,5)6;2*1-7-5-3-2-4-6-7;/h2*7-9,15H,1-6H3;2*2-6H,1H2;/q;;2*-1;+2
InChIKeySTLPTQLDHYEAFL-UHFFFAOYSA-N
MW686.15 g/mol
LogP11.71
Rot. Bonds

About bis(2,6-ditert-butylphenol);methanidylbenzene;zirconium(2+)

bis(2,6-ditert-butylphenol);methanidylbenzene;zirconium(2+) (PubChem CID 134902480) has the molecular formula C42H58O2Zr and a molecular weight of 686.15 g/mol. Its IUPAC name is bis(2,6-ditert-butylphenol);methanidylbenzene;zirconium(2+).

Molecular Properties

Compound Namebis(2,6-ditert-butylphenol);methanidylbenzene;zirconium(2+)
PubChem CID134902480
Molecular FormulaC42H58O2Zr
Molecular Weight686.15 g/mol
Exact Mass684.35
IUPAC Namebis(2,6-ditert-butylphenol);methanidylbenzene;zirconium(2+)
SMILESCC(C)(C)c1cccc(C(C)(C)C)c1O.CC(C)(C)c1cccc(C(C)(C)C)c1O.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[Zr+2]
InChIInChI=1S/2C14H22O.2C7H7.Zr/c2*1-13(2,3)10-8-7-9-11(12(10)15)14(4,5)6;2*1-7-5-3-2-4-6-7;/h2*7-9,15H,1-6H3;2*2-6H,1H2;/q;;2*-1;+2
InChIKeySTLPTQLDHYEAFL-UHFFFAOYSA-N
XLogP11.71
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.15
LogP ≤ 511.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze bis(2,6-ditert-butylphenol);methanidylbenzene;zirconium(2+) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of bis(2,6-ditert-butylphenol);methanidylbenzene;zirconium(2+)?
The IUPAC name of bis(2,6-ditert-butylphenol);methanidylbenzene;zirconium(2+) (CID 134902480) is bis(2,6-ditert-butylphenol);methanidylbenzene;zirconium(2+).
What is the SMILES notation for bis(2,6-ditert-butylphenol);methanidylbenzene;zirconium(2+)?
The canonical SMILES for bis(2,6-ditert-butylphenol);methanidylbenzene;zirconium(2+) is CC(C)(C)c1cccc(C(C)(C)C)c1O.CC(C)(C)c1cccc(C(C)(C)C)c1O.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[Zr+2].
What is the InChIKey of bis(2,6-ditert-butylphenol);methanidylbenzene;zirconium(2+)?
The InChIKey is STLPTQLDHYEAFL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H22O.2C7H7.Zr/c2*1-13(2,3)10-8-7-9-11(12(10)15)14(4,5)6;2*1-7-5-3-2-4-6-7;/h2*7-9,15H,1-6H3;2*2-6H,1H2;/q;;2*-1;+2.
What are the key properties of bis(2,6-ditert-butylphenol);methanidylbenzene;zirconium(2+)?
bis(2,6-ditert-butylphenol);methanidylbenzene;zirconium(2+) has a molecular weight of 686.15 g/mol, XLogP of 11.71, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,6-ditert-butylphenol);methanidylbenzene;zirconium(2+) is sourced from PubChem (CID 134902480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).