2-tert-butyl-6-[[3-[[3-tert-butyl-2-hydroxy-5-(trifluoromethyl)phenyl]methylideneamino]phenyl]iminomethyl]-4-(trifluoromethyl)phenol

C30H30F6N2O2 — CID 137082080

IUPAC2-tert-butyl-6-[[3-[[3-tert-butyl-2-hydroxy-5-(trifluoromethyl)phenyl]methylideneamino]phenyl]iminomethyl]-4-(trifluoromethyl)phenol
SMILESCC(C)(C)c1cc(C(F)(F)F)cc(/C=N/c2cccc(/N=C/c3cc(C(F)(F)F)cc(C(C)(C)C)c3O)c2)c1O
InChIInChI=1S/C30H30F6N2O2/c1-27(2,3)23-12-19(29(31,32)33)10-17(25(23)39)15-37-21-8-7-9-22(14-21)38-16-18-11-20(30(34,35)36)13-24(26(18)40)28(4,5)6/h7-16,39-40H,1-6H3/b37-15+,38-16+
InChIKeyIYAYDPNVAHUHIX-SMXMXQJSSA-N
MW564.57 g/mol
LogP9.23
Rot. Bonds4

About 2-tert-butyl-6-[[3-[[3-tert-butyl-2-hydroxy-5-(trifluoromethyl)phenyl]methylideneamino]phenyl]iminomethyl]-4-(trifluoromethyl)phenol

2-tert-butyl-6-[[3-[[3-tert-butyl-2-hydroxy-5-(trifluoromethyl)phenyl]methylideneamino]phenyl]iminomethyl]-4-(trifluoromethyl)phenol (PubChem CID 137082080) has the molecular formula C30H30F6N2O2 and a molecular weight of 564.57 g/mol. Its IUPAC name is 2-tert-butyl-6-[[3-[[3-tert-butyl-2-hydroxy-5-(trifluoromethyl)phenyl]methylideneamino]phenyl]iminomethyl]-4-(trifluoromethyl)phenol.

Molecular Properties

Compound Name2-tert-butyl-6-[[3-[[3-tert-butyl-2-hydroxy-5-(trifluoromethyl)phenyl]methylideneamino]phenyl]iminomethyl]-4-(trifluoromethyl)phenol
PubChem CID137082080
Molecular FormulaC30H30F6N2O2
Molecular Weight564.57 g/mol
Exact Mass564.22
IUPAC Name2-tert-butyl-6-[[3-[[3-tert-butyl-2-hydroxy-5-(trifluoromethyl)phenyl]methylideneamino]phenyl]iminomethyl]-4-(trifluoromethyl)phenol
SMILESCC(C)(C)c1cc(C(F)(F)F)cc(/C=N/c2cccc(/N=C/c3cc(C(F)(F)F)cc(C(C)(C)C)c3O)c2)c1O
InChIInChI=1S/C30H30F6N2O2/c1-27(2,3)23-12-19(29(31,32)33)10-17(25(23)39)15-37-21-8-7-9-22(14-21)38-16-18-11-20(30(34,35)36)13-24(26(18)40)28(4,5)6/h7-16,39-40H,1-6H3/b37-15+,38-16+
InChIKeyIYAYDPNVAHUHIX-SMXMXQJSSA-N
XLogP9.23
TPSA65.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.57
LogP ≤ 59.23
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-tert-butyl-6-[[3-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methylideneamino]phenyl]iminomethyl]-4-methylphenol
CID 137162019
2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-4-(trifluoromethyl)phenyl]iminomethyl]phenol
CID 136814264
2-tert-butyl-6-[[2-[[3-tert-butyl-2-hydroxy-5-(trifluoromethyl)phenyl]methylideneamino]-4-methoxyphenyl]iminomethyl]-4-(trifluoromethyl)phenol
CID 137037567
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-sulfanylphenyl)iminomethyl]phenol;titanium
CID 160643890
2-tert-butyl-6-[[3-[(3-tert-butyl-2-hydroxy-5-trimethylsilylphenyl)methylideneamino]phenyl]iminomethyl]-4-trimethylsilylphenol;cobalt(2+);diacetate
CID 173034032
[3-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]phenyl]-[4-[[3-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]phenyl]methyl]phenyl]methanone
CID 136865309
2-tert-butyl-6-[(2,3,4,5,6-pentafluorophenyl)iminomethyl]-4-tritylphenol
CID 137234453
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

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-[[3-[[3-tert-butyl-2-hydroxy-5-(trifluoromethyl)phenyl]methylideneamino]phenyl]iminomethyl]-4-(trifluoromethyl)phenol?
The IUPAC name of 2-tert-butyl-6-[[3-[[3-tert-butyl-2-hydroxy-5-(trifluoromethyl)phenyl]methylideneamino]phenyl]iminomethyl]-4-(trifluoromethyl)phenol (CID 137082080) is 2-tert-butyl-6-[[3-[[3-tert-butyl-2-hydroxy-5-(trifluoromethyl)phenyl]methylideneamino]phenyl]iminomethyl]-4-(trifluoromethyl)phenol.
What is the SMILES notation for 2-tert-butyl-6-[[3-[[3-tert-butyl-2-hydroxy-5-(trifluoromethyl)phenyl]methylideneamino]phenyl]iminomethyl]-4-(trifluoromethyl)phenol?
The canonical SMILES for 2-tert-butyl-6-[[3-[[3-tert-butyl-2-hydroxy-5-(trifluoromethyl)phenyl]methylideneamino]phenyl]iminomethyl]-4-(trifluoromethyl)phenol is CC(C)(C)c1cc(C(F)(F)F)cc(/C=N/c2cccc(/N=C/c3cc(C(F)(F)F)cc(C(C)(C)C)c3O)c2)c1O.
What is the InChIKey of 2-tert-butyl-6-[[3-[[3-tert-butyl-2-hydroxy-5-(trifluoromethyl)phenyl]methylideneamino]phenyl]iminomethyl]-4-(trifluoromethyl)phenol?
The InChIKey is IYAYDPNVAHUHIX-SMXMXQJSSA-N. The full InChI is InChI=1S/C30H30F6N2O2/c1-27(2,3)23-12-19(29(31,32)33)10-17(25(23)39)15-37-21-8-7-9-22(14-21)38-16-18-11-20(30(34,35)36)13-24(26(18)40)28(4,5)6/h7-16,39-40H,1-6H3/b37-15+,38-16+.
What are the key properties of 2-tert-butyl-6-[[3-[[3-tert-butyl-2-hydroxy-5-(trifluoromethyl)phenyl]methylideneamino]phenyl]iminomethyl]-4-(trifluoromethyl)phenol?
2-tert-butyl-6-[[3-[[3-tert-butyl-2-hydroxy-5-(trifluoromethyl)phenyl]methylideneamino]phenyl]iminomethyl]-4-(trifluoromethyl)phenol has a molecular weight of 564.57 g/mol, XLogP of 9.23, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-[[3-[[3-tert-butyl-2-hydroxy-5-(trifluoromethyl)phenyl]methylideneamino]phenyl]iminomethyl]-4-(trifluoromethyl)phenol is sourced from PubChem (CID 137082080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).