2,4-ditert-butyl-6-[(2-phenylsulfanylphenyl)iminomethyl]phenol;trichlorotitanium

C27H31Cl3NOSTi — CID 135475785

IUPAC2,4-ditert-butyl-6-[(2-phenylsulfanylphenyl)iminomethyl]phenol;trichlorotitanium
SMILESCC(C)(C)c1cc(/C=N/c2ccccc2Sc2ccccc2)c(O)c(C(C)(C)C)c1.Cl[Ti](Cl)Cl
InChIInChI=1S/C27H31NOS.3ClH.Ti/c1-26(2,3)20-16-19(25(29)22(17-20)27(4,5)6)18-28-23-14-10-11-15-24(23)30-21-12-8-7-9-13-21;;;;/h7-18,29H,1-6H3;3*1H;/q;;;;+3/p-3/b28-18+;;;;
InChIKeyULNYECGUAABAMR-YDTFSKQCSA-K
MW571.84 g/mol
LogP9.95
Rot. Bonds4

About 2,4-ditert-butyl-6-[(2-phenylsulfanylphenyl)iminomethyl]phenol;trichlorotitanium

2,4-ditert-butyl-6-[(2-phenylsulfanylphenyl)iminomethyl]phenol;trichlorotitanium (PubChem CID 135475785) has the molecular formula C27H31Cl3NOSTi and a molecular weight of 571.84 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-[(2-phenylsulfanylphenyl)iminomethyl]phenol;trichlorotitanium.

Molecular Properties

Compound Name2,4-ditert-butyl-6-[(2-phenylsulfanylphenyl)iminomethyl]phenol;trichlorotitanium
PubChem CID135475785
Molecular FormulaC27H31Cl3NOSTi
Molecular Weight571.84 g/mol
Exact Mass570.07
IUPAC Name2,4-ditert-butyl-6-[(2-phenylsulfanylphenyl)iminomethyl]phenol;trichlorotitanium
SMILESCC(C)(C)c1cc(/C=N/c2ccccc2Sc2ccccc2)c(O)c(C(C)(C)C)c1.Cl[Ti](Cl)Cl
InChIInChI=1S/C27H31NOS.3ClH.Ti/c1-26(2,3)20-16-19(25(29)22(17-20)27(4,5)6)18-28-23-14-10-11-15-24(23)30-21-12-8-7-9-13-21;;;;/h7-18,29H,1-6H3;3*1H;/q;;;;+3/p-3/b28-18+;;;;
InChIKeyULNYECGUAABAMR-YDTFSKQCSA-K
XLogP9.95
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.84
LogP ≤ 59.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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-sulfanylphenyl)iminomethyl]phenol;titanium
CID 160643890
2,4-ditert-butyl-6-[(2-methylphenyl)iminomethyl]phenol
CID 135980173
2,4-ditert-butyl-6-[[2-[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]phenoxy]phenyl]iminomethyl]phenol
CID 137211461
2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]benzaldehyde
CID 135980172
2,4-ditert-butyl-6-[(2-methylphenyl)iminomethyl]phenol;ethane;toluene
CID 143795526
4-tert-butyl-2-[[1-[2-[(5-tert-butyl-2-hydroxy-3-phenylsulfanylphenyl)methylideneamino]naphthalen-1-yl]naphthalen-2-yl]iminomethyl]-6-phenylsulfanylphenol;copper
CID 135442203
CID 162278985
CID 162278985
2,4-ditert-butyl-6-phenylsulfanylphenol
CID 12058921
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-(2,3,4,6-tetrafluoro-5-methylphenoxy)phenyl]iminomethyl]phenol;trichlorotitanium
CID 162285378
2-bromo-4-tert-butyl-6-[(2-methylsulfanylphenyl)iminomethyl]phenol
CID 137247228

Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-6-[(2-phenylsulfanylphenyl)iminomethyl]phenol;trichlorotitanium?
The IUPAC name of 2,4-ditert-butyl-6-[(2-phenylsulfanylphenyl)iminomethyl]phenol;trichlorotitanium (CID 135475785) is 2,4-ditert-butyl-6-[(2-phenylsulfanylphenyl)iminomethyl]phenol;trichlorotitanium.
What is the SMILES notation for 2,4-ditert-butyl-6-[(2-phenylsulfanylphenyl)iminomethyl]phenol;trichlorotitanium?
The canonical SMILES for 2,4-ditert-butyl-6-[(2-phenylsulfanylphenyl)iminomethyl]phenol;trichlorotitanium is CC(C)(C)c1cc(/C=N/c2ccccc2Sc2ccccc2)c(O)c(C(C)(C)C)c1.Cl[Ti](Cl)Cl.
What is the InChIKey of 2,4-ditert-butyl-6-[(2-phenylsulfanylphenyl)iminomethyl]phenol;trichlorotitanium?
The InChIKey is ULNYECGUAABAMR-YDTFSKQCSA-K. The full InChI is InChI=1S/C27H31NOS.3ClH.Ti/c1-26(2,3)20-16-19(25(29)22(17-20)27(4,5)6)18-28-23-14-10-11-15-24(23)30-21-12-8-7-9-13-21;;;;/h7-18,29H,1-6H3;3*1H;/q;;;;+3/p-3/b28-18+;;;;.
What are the key properties of 2,4-ditert-butyl-6-[(2-phenylsulfanylphenyl)iminomethyl]phenol;trichlorotitanium?
2,4-ditert-butyl-6-[(2-phenylsulfanylphenyl)iminomethyl]phenol;trichlorotitanium has a molecular weight of 571.84 g/mol, XLogP of 9.95, 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-phenylsulfanylphenyl)iminomethyl]phenol;trichlorotitanium is sourced from PubChem (CID 135475785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).