bis(2-tert-butyl-6-(cyclopropyliminomethyl)phenol);dichlorozirconium

C28H38Cl2N2O2Zr — CID 139252627

IUPACbis(2-tert-butyl-6-(cyclopropyliminomethyl)phenol);dichlorozirconium
SMILESCC(C)(C)c1cccc(/C=N/C2CC2)c1O.CC(C)(C)c1cccc(/C=N/C2CC2)c1O.Cl[Zr]Cl
InChIInChI=1S/2C14H19NO.2ClH.Zr/c2*1-14(2,3)12-6-4-5-10(13(12)16)9-15-11-7-8-11;;;/h2*4-6,9,11,16H,7-8H2,1-3H3;2*1H;/q;;;;+2/p-2/b2*15-9+;;;
InChIKeyUVJXXRFCJVIMOU-BPJWSWEGSA-L
MW596.75 g/mol
LogP7.92
Rot. Bonds4

About bis(2-tert-butyl-6-(cyclopropyliminomethyl)phenol);dichlorozirconium

bis(2-tert-butyl-6-(cyclopropyliminomethyl)phenol);dichlorozirconium (PubChem CID 139252627) has the molecular formula C28H38Cl2N2O2Zr and a molecular weight of 596.75 g/mol. Its IUPAC name is bis(2-tert-butyl-6-(cyclopropyliminomethyl)phenol);dichlorozirconium.

Molecular Properties

Compound Namebis(2-tert-butyl-6-(cyclopropyliminomethyl)phenol);dichlorozirconium
PubChem CID139252627
Molecular FormulaC28H38Cl2N2O2Zr
Molecular Weight596.75 g/mol
Exact Mass594.14
IUPAC Namebis(2-tert-butyl-6-(cyclopropyliminomethyl)phenol);dichlorozirconium
SMILESCC(C)(C)c1cccc(/C=N/C2CC2)c1O.CC(C)(C)c1cccc(/C=N/C2CC2)c1O.Cl[Zr]Cl
InChIInChI=1S/2C14H19NO.2ClH.Zr/c2*1-14(2,3)12-6-4-5-10(13(12)16)9-15-11-7-8-11;;;/h2*4-6,9,11,16H,7-8H2,1-3H3;2*1H;/q;;;;+2/p-2/b2*15-9+;;;
InChIKeyUVJXXRFCJVIMOU-BPJWSWEGSA-L
XLogP7.92
TPSA65.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.75
LogP ≤ 57.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(2-tert-butyl-6-(cyclopropyliminomethyl)phenol);dichlorozirconium?
The IUPAC name of bis(2-tert-butyl-6-(cyclopropyliminomethyl)phenol);dichlorozirconium (CID 139252627) is bis(2-tert-butyl-6-(cyclopropyliminomethyl)phenol);dichlorozirconium.
What is the SMILES notation for bis(2-tert-butyl-6-(cyclopropyliminomethyl)phenol);dichlorozirconium?
The canonical SMILES for bis(2-tert-butyl-6-(cyclopropyliminomethyl)phenol);dichlorozirconium is CC(C)(C)c1cccc(/C=N/C2CC2)c1O.CC(C)(C)c1cccc(/C=N/C2CC2)c1O.Cl[Zr]Cl.
What is the InChIKey of bis(2-tert-butyl-6-(cyclopropyliminomethyl)phenol);dichlorozirconium?
The InChIKey is UVJXXRFCJVIMOU-BPJWSWEGSA-L. The full InChI is InChI=1S/2C14H19NO.2ClH.Zr/c2*1-14(2,3)12-6-4-5-10(13(12)16)9-15-11-7-8-11;;;/h2*4-6,9,11,16H,7-8H2,1-3H3;2*1H;/q;;;;+2/p-2/b2*15-9+;;;.
What are the key properties of bis(2-tert-butyl-6-(cyclopropyliminomethyl)phenol);dichlorozirconium?
bis(2-tert-butyl-6-(cyclopropyliminomethyl)phenol);dichlorozirconium has a molecular weight of 596.75 g/mol, XLogP of 7.92, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-tert-butyl-6-(cyclopropyliminomethyl)phenol);dichlorozirconium is sourced from PubChem (CID 139252627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).