2,4-ditert-butyl-6-[[(2S)-1-hydroxy-1,1,3-triphenylpropan-2-yl]iminomethyl]phenol;dichlorotitanium;oxolane

C40H49Cl2NO3Ti — CID 135455011

IUPAC2,4-ditert-butyl-6-[[(2S)-1-hydroxy-1,1,3-triphenylpropan-2-yl]iminomethyl]phenol;dichlorotitanium;oxolane
SMILESC1CCOC1.CC(C)(C)c1cc(/C=N\[C@@H](Cc2ccccc2)C(O)(c2ccccc2)c2ccccc2)c(O)c(C(C)(C)C)c1.Cl[Ti]Cl
InChIInChI=1S/C36H41NO2.C4H8O.2ClH.Ti/c1-34(2,3)30-23-27(33(38)31(24-30)35(4,5)6)25-37-32(22-26-16-10-7-11-17-26)36(39,28-18-12-8-13-19-28)29-20-14-9-15-21-29;1-2-4-5-3-1;;;/h7-21,23-25,32,38-39H,22H2,1-6H3;1-4H2;2*1H;/q;;;;+2/p-2/b37-25-;;;;/t32-;;;;/m0..../s1
InChIKeyUQIYBAYZVKUETB-WZSKRUKCSA-L
MW710.61 g/mol
LogP10.13
Rot. Bonds7

About 2,4-ditert-butyl-6-[[(2S)-1-hydroxy-1,1,3-triphenylpropan-2-yl]iminomethyl]phenol;dichlorotitanium;oxolane

2,4-ditert-butyl-6-[[(2S)-1-hydroxy-1,1,3-triphenylpropan-2-yl]iminomethyl]phenol;dichlorotitanium;oxolane (PubChem CID 135455011) has the molecular formula C40H49Cl2NO3Ti and a molecular weight of 710.61 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-[[(2S)-1-hydroxy-1,1,3-triphenylpropan-2-yl]iminomethyl]phenol;dichlorotitanium;oxolane.

Molecular Properties

Compound Name2,4-ditert-butyl-6-[[(2S)-1-hydroxy-1,1,3-triphenylpropan-2-yl]iminomethyl]phenol;dichlorotitanium;oxolane
PubChem CID135455011
Molecular FormulaC40H49Cl2NO3Ti
Molecular Weight710.61 g/mol
Exact Mass709.26
IUPAC Name2,4-ditert-butyl-6-[[(2S)-1-hydroxy-1,1,3-triphenylpropan-2-yl]iminomethyl]phenol;dichlorotitanium;oxolane
SMILESC1CCOC1.CC(C)(C)c1cc(/C=N\[C@@H](Cc2ccccc2)C(O)(c2ccccc2)c2ccccc2)c(O)c(C(C)(C)C)c1.Cl[Ti]Cl
InChIInChI=1S/C36H41NO2.C4H8O.2ClH.Ti/c1-34(2,3)30-23-27(33(38)31(24-30)35(4,5)6)25-37-32(22-26-16-10-7-11-17-26)36(39,28-18-12-8-13-19-28)29-20-14-9-15-21-29;1-2-4-5-3-1;;;/h7-21,23-25,32,38-39H,22H2,1-6H3;1-4H2;2*1H;/q;;;;+2/p-2/b37-25-;;;;/t32-;;;;/m0..../s1
InChIKeyUQIYBAYZVKUETB-WZSKRUKCSA-L
XLogP10.13
TPSA62.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.61
LogP ≤ 510.13
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

2-[[1,1-bis(5-tert-butyl-2-methoxyphenyl)-1-hydroxy-3-phenylpropan-2-yl]iminomethyl]-6-tert-butyl-4-methoxyphenol
CID 139698035
(2S)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-3-phenylpropanoic acid
CID 136740415
2-chloro-6-[[(2S)-1-hydroxy-1,1,3-triphenylpropan-2-yl]iminomethyl]phenol
CID 135934907
2-[[(2S)-1-hydroxy-1,1,3-triphenylpropan-2-yl]iminomethyl]-6-methylphenol
CID 135891732
2-(benzhydryliminomethyl)-4,6-ditert-butylphenol
CID 135516520
2,4-ditert-butyl-6-[(2-hydroxy-1,2-diphenylethyl)iminomethyl]phenol
CID 135588587
2-[[1,1-bis(5-tert-butyl-2-methoxyphenyl)-1-hydroxy-3-phenylpropan-2-yl]iminomethyl]-6-tert-butyl-3-methylphenol
CID 139698094
2,4-ditert-butyl-6-[[(2R)-1-hydroxy-2-phenylpropan-2-yl]iminomethyl]phenol
CID 136693869
(2S)-2-[(2-diphenylphosphanylphenyl)methylideneamino]-1,1,3-triphenylpropan-1-ol
CID 24882028
2-tert-butyl-6-(phenyliminomethyl)phenol;oxolane;trichlorotitanium
CID 5242456
2-[[3-(2-butoxyphenyl)-1,1-bis(5-tert-butyl-2-methoxyphenyl)-1-hydroxypropan-2-yl]iminomethyl]-6-tert-butyl-4-methylphenol
CID 139698054
2-[[1,1-bis(5-tert-butyl-2-methoxyphenyl)-1-hydroxy-4-(2-methoxyphenyl)butan-2-yl]iminomethyl]-6-tert-butyl-4-methylphenol
CID 139698056

Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-6-[[(2S)-1-hydroxy-1,1,3-triphenylpropan-2-yl]iminomethyl]phenol;dichlorotitanium;oxolane?
The IUPAC name of 2,4-ditert-butyl-6-[[(2S)-1-hydroxy-1,1,3-triphenylpropan-2-yl]iminomethyl]phenol;dichlorotitanium;oxolane (CID 135455011) is 2,4-ditert-butyl-6-[[(2S)-1-hydroxy-1,1,3-triphenylpropan-2-yl]iminomethyl]phenol;dichlorotitanium;oxolane.
What is the SMILES notation for 2,4-ditert-butyl-6-[[(2S)-1-hydroxy-1,1,3-triphenylpropan-2-yl]iminomethyl]phenol;dichlorotitanium;oxolane?
The canonical SMILES for 2,4-ditert-butyl-6-[[(2S)-1-hydroxy-1,1,3-triphenylpropan-2-yl]iminomethyl]phenol;dichlorotitanium;oxolane is C1CCOC1.CC(C)(C)c1cc(/C=N\[C@@H](Cc2ccccc2)C(O)(c2ccccc2)c2ccccc2)c(O)c(C(C)(C)C)c1.Cl[Ti]Cl.
What is the InChIKey of 2,4-ditert-butyl-6-[[(2S)-1-hydroxy-1,1,3-triphenylpropan-2-yl]iminomethyl]phenol;dichlorotitanium;oxolane?
The InChIKey is UQIYBAYZVKUETB-WZSKRUKCSA-L. The full InChI is InChI=1S/C36H41NO2.C4H8O.2ClH.Ti/c1-34(2,3)30-23-27(33(38)31(24-30)35(4,5)6)25-37-32(22-26-16-10-7-11-17-26)36(39,28-18-12-8-13-19-28)29-20-14-9-15-21-29;1-2-4-5-3-1;;;/h7-21,23-25,32,38-39H,22H2,1-6H3;1-4H2;2*1H;/q;;;;+2/p-2/b37-25-;;;;/t32-;;;;/m0..../s1.
What are the key properties of 2,4-ditert-butyl-6-[[(2S)-1-hydroxy-1,1,3-triphenylpropan-2-yl]iminomethyl]phenol;dichlorotitanium;oxolane?
2,4-ditert-butyl-6-[[(2S)-1-hydroxy-1,1,3-triphenylpropan-2-yl]iminomethyl]phenol;dichlorotitanium;oxolane has a molecular weight of 710.61 g/mol, XLogP of 10.13, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-ditert-butyl-6-[[(2S)-1-hydroxy-1,1,3-triphenylpropan-2-yl]iminomethyl]phenol;dichlorotitanium;oxolane is sourced from PubChem (CID 135455011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).