2,4-ditert-butyl-6-[[2-(2,3,4,6-tetrafluoro-5-methylphenoxy)phenyl]iminomethyl]phenol;trichlorotitanium

C28H29Cl3F4NO2Ti — CID 162285378

IUPAC2,4-ditert-butyl-6-[[2-(2,3,4,6-tetrafluoro-5-methylphenoxy)phenyl]iminomethyl]phenol;trichlorotitanium
SMILESCc1c(F)c(F)c(F)c(Oc2ccccc2/N=C/c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)c1F.Cl[Ti](Cl)Cl
InChIInChI=1S/C28H29F4NO2.3ClH.Ti/c1-15-21(29)23(31)24(32)26(22(15)30)35-20-11-9-8-10-19(20)33-14-16-12-17(27(2,3)4)13-18(25(16)34)28(5,6)7;;;;/h8-14,34H,1-7H3;3*1H;/q;;;;+3/p-3/b33-14+;;;;
InChIKeyICQYRMICGBJMEU-NNGCNBDDSA-K
MW641.76 g/mol
LogP10.46
Rot. Bonds4

About 2,4-ditert-butyl-6-[[2-(2,3,4,6-tetrafluoro-5-methylphenoxy)phenyl]iminomethyl]phenol;trichlorotitanium

2,4-ditert-butyl-6-[[2-(2,3,4,6-tetrafluoro-5-methylphenoxy)phenyl]iminomethyl]phenol;trichlorotitanium (PubChem CID 162285378) has the molecular formula C28H29Cl3F4NO2Ti and a molecular weight of 641.76 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-[[2-(2,3,4,6-tetrafluoro-5-methylphenoxy)phenyl]iminomethyl]phenol;trichlorotitanium.

Molecular Properties

Compound Name2,4-ditert-butyl-6-[[2-(2,3,4,6-tetrafluoro-5-methylphenoxy)phenyl]iminomethyl]phenol;trichlorotitanium
PubChem CID162285378
Molecular FormulaC28H29Cl3F4NO2Ti
Molecular Weight641.76 g/mol
Exact Mass640.07
IUPAC Name2,4-ditert-butyl-6-[[2-(2,3,4,6-tetrafluoro-5-methylphenoxy)phenyl]iminomethyl]phenol;trichlorotitanium
SMILESCc1c(F)c(F)c(F)c(Oc2ccccc2/N=C/c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)c1F.Cl[Ti](Cl)Cl
InChIInChI=1S/C28H29F4NO2.3ClH.Ti/c1-15-21(29)23(31)24(32)26(22(15)30)35-20-11-9-8-10-19(20)33-14-16-12-17(27(2,3)4)13-18(25(16)34)28(5,6)7;;;;/h8-14,34H,1-7H3;3*1H;/q;;;;+3/p-3/b33-14+;;;;
InChIKeyICQYRMICGBJMEU-NNGCNBDDSA-K
XLogP10.46
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.76
LogP ≤ 510.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2,4-ditert-butyl-6-[[2-[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]phenoxy]phenyl]iminomethyl]phenol
CID 137211461
1-(3,5-ditert-butyl-2-methoxyphenyl)-N-[2-(2,3,4,5,6-pentafluorophenoxy)phenyl]methanimine
CID 143795555
2,4-ditert-butyl-6-[[2-(2,6-dimethylphenoxy)phenyl]iminomethyl]phenol;2,4-ditert-butyl-6-[[2-(N-methylanilino)phenyl]iminomethyl]phenol
CID 137057879
2,4-ditert-butyl-6-[(2-methylphenyl)iminomethyl]phenol
CID 135980173
chromium;2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]phenyl]iminomethyl]phenol;ethane
CID 155737356
2,4-ditert-butyl-6-[(2-phenylsulfanylphenyl)iminomethyl]phenol;trichlorotitanium
CID 135475785
2,4-ditert-butyl-6-[[2-[[3,5-ditert-butyl-2-[chloro(methyl)alumanyl]oxyphenyl]methylideneamino]phenyl]iminomethyl]phenol
CID 155648257
2,4-ditert-butyl-6-[(2-sulfanylphenyl)iminomethyl]phenol;titanium
CID 160643890
2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]benzaldehyde
CID 135980172
2,4-ditert-butyl-6-[(2-methylphenyl)iminomethyl]phenol;ethane;toluene
CID 143795526
2-tert-butyl-6-[[2-[(5-tert-butyl-2-hydroxy-3-methylphenyl)methylideneamino]phenyl]iminomethyl]-4-methylphenol
CID 158206188
2-tert-butyl-6-[(2,3,4,5,6-pentafluorophenyl)iminomethyl]-4-tritylphenol
CID 137234453

Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-6-[[2-(2,3,4,6-tetrafluoro-5-methylphenoxy)phenyl]iminomethyl]phenol;trichlorotitanium?
The IUPAC name of 2,4-ditert-butyl-6-[[2-(2,3,4,6-tetrafluoro-5-methylphenoxy)phenyl]iminomethyl]phenol;trichlorotitanium (CID 162285378) is 2,4-ditert-butyl-6-[[2-(2,3,4,6-tetrafluoro-5-methylphenoxy)phenyl]iminomethyl]phenol;trichlorotitanium.
What is the SMILES notation for 2,4-ditert-butyl-6-[[2-(2,3,4,6-tetrafluoro-5-methylphenoxy)phenyl]iminomethyl]phenol;trichlorotitanium?
The canonical SMILES for 2,4-ditert-butyl-6-[[2-(2,3,4,6-tetrafluoro-5-methylphenoxy)phenyl]iminomethyl]phenol;trichlorotitanium is Cc1c(F)c(F)c(F)c(Oc2ccccc2/N=C/c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)c1F.Cl[Ti](Cl)Cl.
What is the InChIKey of 2,4-ditert-butyl-6-[[2-(2,3,4,6-tetrafluoro-5-methylphenoxy)phenyl]iminomethyl]phenol;trichlorotitanium?
The InChIKey is ICQYRMICGBJMEU-NNGCNBDDSA-K. The full InChI is InChI=1S/C28H29F4NO2.3ClH.Ti/c1-15-21(29)23(31)24(32)26(22(15)30)35-20-11-9-8-10-19(20)33-14-16-12-17(27(2,3)4)13-18(25(16)34)28(5,6)7;;;;/h8-14,34H,1-7H3;3*1H;/q;;;;+3/p-3/b33-14+;;;;.
What are the key properties of 2,4-ditert-butyl-6-[[2-(2,3,4,6-tetrafluoro-5-methylphenoxy)phenyl]iminomethyl]phenol;trichlorotitanium?
2,4-ditert-butyl-6-[[2-(2,3,4,6-tetrafluoro-5-methylphenoxy)phenyl]iminomethyl]phenol;trichlorotitanium has a molecular weight of 641.76 g/mol, XLogP of 10.46, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-ditert-butyl-6-[[2-(2,3,4,6-tetrafluoro-5-methylphenoxy)phenyl]iminomethyl]phenol;trichlorotitanium is sourced from PubChem (CID 162285378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).