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

C34H50Cl2N2O2Zr — CID 139252629

IUPACbis(2-tert-butyl-6-(cyclohexyliminomethyl)phenol);dichlorozirconium
SMILESCC(C)(C)c1cccc(/C=N/C2CCCCC2)c1O.CC(C)(C)c1cccc(/C=N\C2CCCCC2)c1O.Cl[Zr]Cl
InChIInChI=1S/2C17H25NO.2ClH.Zr/c2*1-17(2,3)15-11-7-8-13(16(15)19)12-18-14-9-5-4-6-10-14;;;/h2*7-8,11-12,14,19H,4-6,9-10H2,1-3H3;2*1H;/q;;;;+2/p-2/b18-12+;18-12-;;;
InChIKeyWZHIOWICGDDXAM-GKGOZUBTSA-L
MW680.92 g/mol
LogP10.26
Rot. Bonds4

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

bis(2-tert-butyl-6-(cyclohexyliminomethyl)phenol);dichlorozirconium (PubChem CID 139252629) has the molecular formula C34H50Cl2N2O2Zr and a molecular weight of 680.92 g/mol. Its IUPAC name is bis(2-tert-butyl-6-(cyclohexyliminomethyl)phenol);dichlorozirconium.

Molecular Properties

Compound Namebis(2-tert-butyl-6-(cyclohexyliminomethyl)phenol);dichlorozirconium
PubChem CID139252629
Molecular FormulaC34H50Cl2N2O2Zr
Molecular Weight680.92 g/mol
Exact Mass678.23
IUPAC Namebis(2-tert-butyl-6-(cyclohexyliminomethyl)phenol);dichlorozirconium
SMILESCC(C)(C)c1cccc(/C=N/C2CCCCC2)c1O.CC(C)(C)c1cccc(/C=N\C2CCCCC2)c1O.Cl[Zr]Cl
InChIInChI=1S/2C17H25NO.2ClH.Zr/c2*1-17(2,3)15-11-7-8-13(16(15)19)12-18-14-9-5-4-6-10-14;;;/h2*7-8,11-12,14,19H,4-6,9-10H2,1-3H3;2*1H;/q;;;;+2/p-2/b18-12+;18-12-;;;
InChIKeyWZHIOWICGDDXAM-GKGOZUBTSA-L
XLogP10.26
TPSA65.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.92
LogP ≤ 510.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(R,R)-Jacobsen's catalyst
CID 73602790
Phenol, 2,2'-[1,2-cyclohexanediylbis(nitrilomethylidyne)]bis-
CID 115824
(R,R)-(-)-N,N'-Bis(3,5-di-tert-butylsalicylidene)-1,2-cyclohexanediamine
CID 2733339
6,6'-((Ethane-1,2-diylbis(azaneylylidene))bis(methaneylylidene))bis(2,4-di-tert-butylphenol)
CID 1897040
(R,R)-(-)-N,N'-Bis(3,5-di-tert-butylsalicylidene)-1,2-cyclohexanediaminocobalt(II)
CID 135407637
(S,S)-(+)-N,N'-Bis(3,5-di-tert-butylsalicylidene)-1,2-cyclohexanediamine
CID 135415899
2-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyliminomethyl]-6-tert-butylphenol
CID 145953157
2-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyliminomethyl]-4,6-ditert-butylphenol
CID 145956494
Phenol, 2,2'-[(1R,2R)-1,2-cyclohexanediylbis[(E)-nitrilomethylidyne]]bis[6-(1,1-dimethylethyl)-4-(heptadecafluorooctyl)-
CID 138394640
(S,S)-[N,N'-Bis(3,5-di-tert-butylsalicylidene)-1,2-cyclohexanediamine]manganese(III) chloride
CID 10211480
C36H54Cl3MnN2O2
CID 131664250
(1R,2R)-(-)-[1,2-Cyclohexanediamino-N,N'-bis(3,5-di-t-butylsalicylidene)]chromium(III) chloride
CID 135572260

Frequently Asked Questions

What is the IUPAC name of bis(2-tert-butyl-6-(cyclohexyliminomethyl)phenol);dichlorozirconium?
The IUPAC name of bis(2-tert-butyl-6-(cyclohexyliminomethyl)phenol);dichlorozirconium (CID 139252629) is bis(2-tert-butyl-6-(cyclohexyliminomethyl)phenol);dichlorozirconium.
What is the SMILES notation for bis(2-tert-butyl-6-(cyclohexyliminomethyl)phenol);dichlorozirconium?
The canonical SMILES for bis(2-tert-butyl-6-(cyclohexyliminomethyl)phenol);dichlorozirconium is CC(C)(C)c1cccc(/C=N/C2CCCCC2)c1O.CC(C)(C)c1cccc(/C=N\C2CCCCC2)c1O.Cl[Zr]Cl.
What is the InChIKey of bis(2-tert-butyl-6-(cyclohexyliminomethyl)phenol);dichlorozirconium?
The InChIKey is WZHIOWICGDDXAM-GKGOZUBTSA-L. The full InChI is InChI=1S/2C17H25NO.2ClH.Zr/c2*1-17(2,3)15-11-7-8-13(16(15)19)12-18-14-9-5-4-6-10-14;;;/h2*7-8,11-12,14,19H,4-6,9-10H2,1-3H3;2*1H;/q;;;;+2/p-2/b18-12+;18-12-;;;.
What are the key properties of bis(2-tert-butyl-6-(cyclohexyliminomethyl)phenol);dichlorozirconium?
bis(2-tert-butyl-6-(cyclohexyliminomethyl)phenol);dichlorozirconium has a molecular weight of 680.92 g/mol, XLogP of 10.26, 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-(cyclohexyliminomethyl)phenol);dichlorozirconium is sourced from PubChem (CID 139252629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).