bis(2-tert-butyl-4-methylphenol);dichlorozirconium

C22H32Cl2O2Zr — CID 21185304

IUPACbis(2-tert-butyl-4-methylphenol);dichlorozirconium
SMILESCc1ccc(O)c(C(C)(C)C)c1.Cc1ccc(O)c(C(C)(C)C)c1.Cl[Zr]Cl
InChIInChI=1S/2C11H16O.2ClH.Zr/c2*1-8-5-6-10(12)9(7-8)11(2,3)4;;;/h2*5-7,12H,1-4H3;2*1H;/q;;;;+2/p-2
InChIKeyGWNYODUPAVKXJH-UHFFFAOYSA-L
MW490.63 g/mol
LogP7.37
Rot. Bonds

About bis(2-tert-butyl-4-methylphenol);dichlorozirconium

bis(2-tert-butyl-4-methylphenol);dichlorozirconium (PubChem CID 21185304) has the molecular formula C22H32Cl2O2Zr and a molecular weight of 490.63 g/mol. Its IUPAC name is bis(2-tert-butyl-4-methylphenol);dichlorozirconium.

Molecular Properties

Compound Namebis(2-tert-butyl-4-methylphenol);dichlorozirconium
PubChem CID21185304
Molecular FormulaC22H32Cl2O2Zr
Molecular Weight490.63 g/mol
Exact Mass488.08
IUPAC Namebis(2-tert-butyl-4-methylphenol);dichlorozirconium
SMILESCc1ccc(O)c(C(C)(C)C)c1.Cc1ccc(O)c(C(C)(C)C)c1.Cl[Zr]Cl
InChIInChI=1S/2C11H16O.2ClH.Zr/c2*1-8-5-6-10(12)9(7-8)11(2,3)4;;;/h2*5-7,12H,1-4H3;2*1H;/q;;;;+2/p-2
InChIKeyGWNYODUPAVKXJH-UHFFFAOYSA-L
XLogP7.37
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.63
LogP ≤ 57.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze bis(2-tert-butyl-4-methylphenol);dichlorozirconium with MolForge

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

Launch Full Analysis

Related Compounds

2-tert-butyl-4-(5-tert-butyl-4-hydroxy-2-methylphenyl)sulfanyl-5-methylphenol;2-tert-butyl-4-methylphenol
CID 158733485
4-methyl-2-(2,4,4-trimethylpentan-2-yl)phenol
CID 521263
bis(2-tert-butyl-4-methylphenol);(4-methylthiophen-2-yl)methylidenetitanium;dichloride
CID 19351788
(3-tert-butyl-4-hydroxyphenyl)-(2,4-dimethylphenyl)methanone
CID 86189379
2-tert-butylphenol;2,6-ditert-butyl-4-methylphenol
CID 19042670
bis(2-tert-butyl-4-methylphenol);pyridin-2-ylmethylidenetitanium;dichloride
CID 19351930
bis(4-methylbenzene-1,2-diol);zirconium
CID 23558294
N-(3-tert-butyl-4-hydroxyphenyl)-4-methylbenzenesulfonamide
CID 800852
2-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl]-6-[(2-hydroxy-5-methylphenyl)methyl]-4-methylphenol
CID 10894744
2-tert-butyl-4-(3-tert-butyl-4-hydroxyphenoxy)phenol
CID 18178010
CID 172777673
CID 172777673
2-tert-butyl-6-(3-tert-butyl-4-hydroxy-5-methylphenyl)-4-methylphenol;2-tert-butyl-4-methylphenol;2-tert-butyl-6-methylphenol
CID 157311793

Frequently Asked Questions

What is the IUPAC name of bis(2-tert-butyl-4-methylphenol);dichlorozirconium?
The IUPAC name of bis(2-tert-butyl-4-methylphenol);dichlorozirconium (CID 21185304) is bis(2-tert-butyl-4-methylphenol);dichlorozirconium.
What is the SMILES notation for bis(2-tert-butyl-4-methylphenol);dichlorozirconium?
The canonical SMILES for bis(2-tert-butyl-4-methylphenol);dichlorozirconium is Cc1ccc(O)c(C(C)(C)C)c1.Cc1ccc(O)c(C(C)(C)C)c1.Cl[Zr]Cl.
What is the InChIKey of bis(2-tert-butyl-4-methylphenol);dichlorozirconium?
The InChIKey is GWNYODUPAVKXJH-UHFFFAOYSA-L. The full InChI is InChI=1S/2C11H16O.2ClH.Zr/c2*1-8-5-6-10(12)9(7-8)11(2,3)4;;;/h2*5-7,12H,1-4H3;2*1H;/q;;;;+2/p-2.
What are the key properties of bis(2-tert-butyl-4-methylphenol);dichlorozirconium?
bis(2-tert-butyl-4-methylphenol);dichlorozirconium has a molecular weight of 490.63 g/mol, XLogP of 7.37, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-tert-butyl-4-methylphenol);dichlorozirconium is sourced from PubChem (CID 21185304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).