bis(2-[1-(4-tert-butylphenyl)ethyl]-6-[(2,6-difluorophenyl)iminomethyl]phenol);dichlorotitanium

C50H50Cl2F4N2O2Ti — CID 166175408

IUPACbis(2-[1-(4-tert-butylphenyl)ethyl]-6-[(2,6-difluorophenyl)iminomethyl]phenol);dichlorotitanium
SMILESCC(c1ccc(C(C)(C)C)cc1)c1cccc(/C=N/c2c(F)cccc2F)c1O.CC(c1ccc(C(C)(C)C)cc1)c1cccc(C=Nc2c(F)cccc2F)c1O.Cl[Ti]Cl
InChIInChI=1S/2C25H25F2NO.2ClH.Ti/c2*1-16(17-11-13-19(14-12-17)25(2,3)4)20-8-5-7-18(24(20)29)15-28-23-21(26)9-6-10-22(23)27;;;/h2*5-16,29H,1-4H3;2*1H;/q;;;;+2/p-2/b28-15+;;;;
InChIKeyHPLHMKFFJAOEGV-QIEDWMIKSA-L
MW905.73 g/mol
LogP15.12
Rot. Bonds8

About bis(2-[1-(4-tert-butylphenyl)ethyl]-6-[(2,6-difluorophenyl)iminomethyl]phenol);dichlorotitanium

bis(2-[1-(4-tert-butylphenyl)ethyl]-6-[(2,6-difluorophenyl)iminomethyl]phenol);dichlorotitanium (PubChem CID 166175408) has the molecular formula C50H50Cl2F4N2O2Ti and a molecular weight of 905.73 g/mol. Its IUPAC name is bis(2-[1-(4-tert-butylphenyl)ethyl]-6-[(2,6-difluorophenyl)iminomethyl]phenol);dichlorotitanium.

Molecular Properties

Compound Namebis(2-[1-(4-tert-butylphenyl)ethyl]-6-[(2,6-difluorophenyl)iminomethyl]phenol);dichlorotitanium
PubChem CID166175408
Molecular FormulaC50H50Cl2F4N2O2Ti
Molecular Weight905.73 g/mol
Exact Mass904.27
IUPAC Namebis(2-[1-(4-tert-butylphenyl)ethyl]-6-[(2,6-difluorophenyl)iminomethyl]phenol);dichlorotitanium
SMILESCC(c1ccc(C(C)(C)C)cc1)c1cccc(/C=N/c2c(F)cccc2F)c1O.CC(c1ccc(C(C)(C)C)cc1)c1cccc(C=Nc2c(F)cccc2F)c1O.Cl[Ti]Cl
InChIInChI=1S/2C25H25F2NO.2ClH.Ti/c2*1-16(17-11-13-19(14-12-17)25(2,3)4)20-8-5-7-18(24(20)29)15-28-23-21(26)9-6-10-22(23)27;;;/h2*5-16,29H,1-4H3;2*1H;/q;;;;+2/p-2/b28-15+;;;;
InChIKeyHPLHMKFFJAOEGV-QIEDWMIKSA-L
XLogP15.12
TPSA65.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500905.73
LogP ≤ 515.12
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

4-tert-butyl-2-[[2,6-di(propan-2-yl)phenyl]iminomethyl]-6-methylphenol
CID 160938473
2-[[2,6-di(propan-2-yl)phenyl]iminomethyl]-6-[3-[[2,6-di(propan-2-yl)phenyl]iminomethyl]-2-hydroxyphenyl]phenol
CID 135431783
2-[(2,6-ditert-butylphenyl)iminomethyl]-4-fluoro-6-propan-2-ylphenol
CID 137282686
2-tert-butyl-6-(naphthalen-1-yliminomethyl)phenol;dichlorotitanium
CID 175087881
2-tert-butyl-6-[(2-propan-2-ylphenyl)iminomethyl]phenol;titanium(2+);dichloride
CID 175088591
2-[[2,6-di(propan-2-yl)phenyl]iminomethyl]-6-(2-hydroxyphenyl)phenol
CID 136723302
4-tert-butyl-2-[[2,6-di(propan-2-yl)phenyl]iminomethyl]-6-[hydroxy(diphenyl)methyl]phenol
CID 136747675
2-tert-butyl-6-[6-[(3-tert-butyl-2-hydroxyphenyl)methylideneamino]hexyliminomethyl]phenol;dichlorotitanium
CID 135979954
1-[(1S)-1-(4-tert-butylphenyl)ethyl]-3-(2,6-difluorophenyl)thiourea
CID 100619207
2-methyl-6-[(2-methyl-6-methylsulfanylphenyl)iminomethyl]phenol
CID 164862973
4-tert-butyl-2-[(2,4,6-trifluorophenyl)iminomethyl]phenol
CID 136928876
2-tert-butyl-6-[[2,4,6-tris(pentafluoro-λ6-sulfanyl)phenyl]iminomethyl]phenol
CID 153465269

Frequently Asked Questions

What is the IUPAC name of bis(2-[1-(4-tert-butylphenyl)ethyl]-6-[(2,6-difluorophenyl)iminomethyl]phenol);dichlorotitanium?
The IUPAC name of bis(2-[1-(4-tert-butylphenyl)ethyl]-6-[(2,6-difluorophenyl)iminomethyl]phenol);dichlorotitanium (CID 166175408) is bis(2-[1-(4-tert-butylphenyl)ethyl]-6-[(2,6-difluorophenyl)iminomethyl]phenol);dichlorotitanium.
What is the SMILES notation for bis(2-[1-(4-tert-butylphenyl)ethyl]-6-[(2,6-difluorophenyl)iminomethyl]phenol);dichlorotitanium?
The canonical SMILES for bis(2-[1-(4-tert-butylphenyl)ethyl]-6-[(2,6-difluorophenyl)iminomethyl]phenol);dichlorotitanium is CC(c1ccc(C(C)(C)C)cc1)c1cccc(/C=N/c2c(F)cccc2F)c1O.CC(c1ccc(C(C)(C)C)cc1)c1cccc(C=Nc2c(F)cccc2F)c1O.Cl[Ti]Cl.
What is the InChIKey of bis(2-[1-(4-tert-butylphenyl)ethyl]-6-[(2,6-difluorophenyl)iminomethyl]phenol);dichlorotitanium?
The InChIKey is HPLHMKFFJAOEGV-QIEDWMIKSA-L. The full InChI is InChI=1S/2C25H25F2NO.2ClH.Ti/c2*1-16(17-11-13-19(14-12-17)25(2,3)4)20-8-5-7-18(24(20)29)15-28-23-21(26)9-6-10-22(23)27;;;/h2*5-16,29H,1-4H3;2*1H;/q;;;;+2/p-2/b28-15+;;;;.
What are the key properties of bis(2-[1-(4-tert-butylphenyl)ethyl]-6-[(2,6-difluorophenyl)iminomethyl]phenol);dichlorotitanium?
bis(2-[1-(4-tert-butylphenyl)ethyl]-6-[(2,6-difluorophenyl)iminomethyl]phenol);dichlorotitanium has a molecular weight of 905.73 g/mol, XLogP of 15.12, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-[1-(4-tert-butylphenyl)ethyl]-6-[(2,6-difluorophenyl)iminomethyl]phenol);dichlorotitanium is sourced from PubChem (CID 166175408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).