bis(2-tert-butyl-6-[(2-chlorophenyl)iminomethyl]phenol);bis(2-tert-butyl-6-(methyliminomethyl)phenol);bis(dichlorotitanium);bis(dichlorozirconium)

C58H70Cl10N4O4Ti2Zr2 — CID 160877005

IUPACbis(2-tert-butyl-6-[(2-chlorophenyl)iminomethyl]phenol);bis(2-tert-butyl-6-(methyliminomethyl)phenol);bis(dichlorotitanium);bis(dichlorozirconium)
SMILESC/N=C/c1cccc(C(C)(C)C)c1O.C/N=C/c1cccc(C(C)(C)C)c1O.CC(C)(C)c1cccc(/C=N/c2ccccc2Cl)c1O.CC(C)(C)c1cccc(/C=N/c2ccccc2Cl)c1O.Cl[Ti]Cl.Cl[Ti]Cl.Cl[Zr]Cl.Cl[Zr]Cl
InChIInChI=1S/2C17H18ClNO.2C12H17NO.8ClH.2Ti.2Zr/c2*1-17(2,3)13-8-6-7-12(16(13)20)11-19-15-10-5-4-9-14(15)18;2*1-12(2,3)10-7-5-6-9(8-13-4)11(10)14;;;;;;;;;;;;/h2*4-11,20H,1-3H3;2*5-8,14H,1-4H3;8*1H;;;;/q;;;;;;;;;;;;4*+2/p-8/b2*19-11+;2*13-8+;;;;;;;;;;;;
InChIKeyMQWFRRYORQYCSO-WXOVNUGGSA-F
MW1519.93 g/mol
LogP21.17
Rot. Bonds6

About bis(2-tert-butyl-6-[(2-chlorophenyl)iminomethyl]phenol);bis(2-tert-butyl-6-(methyliminomethyl)phenol);bis(dichlorotitanium);bis(dichlorozirconium)

bis(2-tert-butyl-6-[(2-chlorophenyl)iminomethyl]phenol);bis(2-tert-butyl-6-(methyliminomethyl)phenol);bis(dichlorotitanium);bis(dichlorozirconium) (PubChem CID 160877005) has the molecular formula C58H70Cl10N4O4Ti2Zr2 and a molecular weight of 1519.93 g/mol. Its IUPAC name is bis(2-tert-butyl-6-[(2-chlorophenyl)iminomethyl]phenol);bis(2-tert-butyl-6-(methyliminomethyl)phenol);bis(dichlorotitanium);bis(dichlorozirconium).

Molecular Properties

Compound Namebis(2-tert-butyl-6-[(2-chlorophenyl)iminomethyl]phenol);bis(2-tert-butyl-6-(methyliminomethyl)phenol);bis(dichlorotitanium);bis(dichlorozirconium)
PubChem CID160877005
Molecular FormulaC58H70Cl10N4O4Ti2Zr2
Molecular Weight1519.93 g/mol
Exact Mass1511.93
IUPAC Namebis(2-tert-butyl-6-[(2-chlorophenyl)iminomethyl]phenol);bis(2-tert-butyl-6-(methyliminomethyl)phenol);bis(dichlorotitanium);bis(dichlorozirconium)
SMILESC/N=C/c1cccc(C(C)(C)C)c1O.C/N=C/c1cccc(C(C)(C)C)c1O.CC(C)(C)c1cccc(/C=N/c2ccccc2Cl)c1O.CC(C)(C)c1cccc(/C=N/c2ccccc2Cl)c1O.Cl[Ti]Cl.Cl[Ti]Cl.Cl[Zr]Cl.Cl[Zr]Cl
InChIInChI=1S/2C17H18ClNO.2C12H17NO.8ClH.2Ti.2Zr/c2*1-17(2,3)13-8-6-7-12(16(13)20)11-19-15-10-5-4-9-14(15)18;2*1-12(2,3)10-7-5-6-9(8-13-4)11(10)14;;;;;;;;;;;;/h2*4-11,20H,1-3H3;2*5-8,14H,1-4H3;8*1H;;;;/q;;;;;;;;;;;;4*+2/p-8/b2*19-11+;2*13-8+;;;;;;;;;;;;
InChIKeyMQWFRRYORQYCSO-WXOVNUGGSA-F
XLogP21.17
TPSA130.36 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001519.93
LogP ≤ 521.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-tert-butyl-6-(naphthalen-1-yliminomethyl)phenol;dichlorotitanium
CID 175087881
2-tert-butyl-6-[[2-[2-[(3-tert-butyl-2-hydroxyphenyl)methylideneamino]phenyl]phenyl]iminomethyl]phenol
CID 140501402
bis(2-tert-butyl-6-(cyclopropyliminomethyl)phenol);dichlorozirconium
CID 139252627
2-tert-butyl-6-[(2-propan-2-ylphenyl)iminomethyl]phenol;titanium(2+);dichloride
CID 175088591
2-tert-butyl-6-[[1-[2-[(3-tert-butyl-2-hydroxyphenyl)methylideneamino]naphthalen-1-yl]naphthalen-2-yl]iminomethyl]phenol
CID 135414322
2-[[3,5-bis(trimethylsilyl)phenyl]iminomethyl]-6-tert-butylphenol;dichlorozirconium
CID 137156914
bis(2-tert-butyl-6-(phenyliminomethyl)phenol);carbanide;hafnium
CID 139242538
2-tert-butyl-6-[6-[(3-tert-butyl-2-hydroxyphenyl)methylideneamino]hexyliminomethyl]phenol;dichlorotitanium
CID 135979954
2-tert-butyl-6-[[dimethyl(phenyl)silyl]iminomethyl]phenol;dichlorozirconium
CID 137095840
2-tert-butyl-6-[[3-[(3-tert-butyl-2-hydroxyphenyl)methylideneamino]-1-methylpyridin-1-ium-4-yl]iminomethyl]phenol
CID 139043422
2-tert-butyl-6-(cyclohexyliminomethyl)phenol;dichlorotitanium
CID 175086437
bis(2-tert-butyl-6-(cyclohexyliminomethyl)phenol);dichlorozirconium
CID 139252629

Frequently Asked Questions

What is the IUPAC name of bis(2-tert-butyl-6-[(2-chlorophenyl)iminomethyl]phenol);bis(2-tert-butyl-6-(methyliminomethyl)phenol);bis(dichlorotitanium);bis(dichlorozirconium)?
The IUPAC name of bis(2-tert-butyl-6-[(2-chlorophenyl)iminomethyl]phenol);bis(2-tert-butyl-6-(methyliminomethyl)phenol);bis(dichlorotitanium);bis(dichlorozirconium) (CID 160877005) is bis(2-tert-butyl-6-[(2-chlorophenyl)iminomethyl]phenol);bis(2-tert-butyl-6-(methyliminomethyl)phenol);bis(dichlorotitanium);bis(dichlorozirconium).
What is the SMILES notation for bis(2-tert-butyl-6-[(2-chlorophenyl)iminomethyl]phenol);bis(2-tert-butyl-6-(methyliminomethyl)phenol);bis(dichlorotitanium);bis(dichlorozirconium)?
The canonical SMILES for bis(2-tert-butyl-6-[(2-chlorophenyl)iminomethyl]phenol);bis(2-tert-butyl-6-(methyliminomethyl)phenol);bis(dichlorotitanium);bis(dichlorozirconium) is C/N=C/c1cccc(C(C)(C)C)c1O.C/N=C/c1cccc(C(C)(C)C)c1O.CC(C)(C)c1cccc(/C=N/c2ccccc2Cl)c1O.CC(C)(C)c1cccc(/C=N/c2ccccc2Cl)c1O.Cl[Ti]Cl.Cl[Ti]Cl.Cl[Zr]Cl.Cl[Zr]Cl.
What is the InChIKey of bis(2-tert-butyl-6-[(2-chlorophenyl)iminomethyl]phenol);bis(2-tert-butyl-6-(methyliminomethyl)phenol);bis(dichlorotitanium);bis(dichlorozirconium)?
The InChIKey is MQWFRRYORQYCSO-WXOVNUGGSA-F. The full InChI is InChI=1S/2C17H18ClNO.2C12H17NO.8ClH.2Ti.2Zr/c2*1-17(2,3)13-8-6-7-12(16(13)20)11-19-15-10-5-4-9-14(15)18;2*1-12(2,3)10-7-5-6-9(8-13-4)11(10)14;;;;;;;;;;;;/h2*4-11,20H,1-3H3;2*5-8,14H,1-4H3;8*1H;;;;/q;;;;;;;;;;;;4*+2/p-8/b2*19-11+;2*13-8+;;;;;;;;;;;;.
What are the key properties of bis(2-tert-butyl-6-[(2-chlorophenyl)iminomethyl]phenol);bis(2-tert-butyl-6-(methyliminomethyl)phenol);bis(dichlorotitanium);bis(dichlorozirconium)?
bis(2-tert-butyl-6-[(2-chlorophenyl)iminomethyl]phenol);bis(2-tert-butyl-6-(methyliminomethyl)phenol);bis(dichlorotitanium);bis(dichlorozirconium) has a molecular weight of 1519.93 g/mol, XLogP of 21.17, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-tert-butyl-6-[(2-chlorophenyl)iminomethyl]phenol);bis(2-tert-butyl-6-(methyliminomethyl)phenol);bis(dichlorotitanium);bis(dichlorozirconium) is sourced from PubChem (CID 160877005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).