2-tert-butyl-6-[(2,3,4,5,6-pentafluorophenyl)iminomethyl]-4-tritylphenol

C36H28F5NO — CID 137234453

IUPAC2-tert-butyl-6-[(2,3,4,5,6-pentafluorophenyl)iminomethyl]-4-tritylphenol
SMILESCC(C)(C)c1cc(C(c2ccccc2)(c2ccccc2)c2ccccc2)cc(/C=N/c2c(F)c(F)c(F)c(F)c2F)c1O
InChIInChI=1S/C36H28F5NO/c1-35(2,3)27-20-26(19-22(34(27)43)21-42-33-31(40)29(38)28(37)30(39)32(33)41)36(23-13-7-4-8-14-23,24-15-9-5-10-16-24)25-17-11-6-12-18-25/h4-21,43H,1-3H3/b42-21+
InChIKeyWCTNWYYMCUIGBK-BKPOFFDFSA-N
MW585.62 g/mol
LogP9.52
Rot. Bonds6

About 2-tert-butyl-6-[(2,3,4,5,6-pentafluorophenyl)iminomethyl]-4-tritylphenol

2-tert-butyl-6-[(2,3,4,5,6-pentafluorophenyl)iminomethyl]-4-tritylphenol (PubChem CID 137234453) has the molecular formula C36H28F5NO and a molecular weight of 585.62 g/mol. Its IUPAC name is 2-tert-butyl-6-[(2,3,4,5,6-pentafluorophenyl)iminomethyl]-4-tritylphenol.

Molecular Properties

Compound Name2-tert-butyl-6-[(2,3,4,5,6-pentafluorophenyl)iminomethyl]-4-tritylphenol
PubChem CID137234453
Molecular FormulaC36H28F5NO
Molecular Weight585.62 g/mol
Exact Mass585.21
IUPAC Name2-tert-butyl-6-[(2,3,4,5,6-pentafluorophenyl)iminomethyl]-4-tritylphenol
SMILESCC(C)(C)c1cc(C(c2ccccc2)(c2ccccc2)c2ccccc2)cc(/C=N/c2c(F)c(F)c(F)c(F)c2F)c1O
InChIInChI=1S/C36H28F5NO/c1-35(2,3)27-20-26(19-22(34(27)43)21-42-33-31(40)29(38)28(37)30(39)32(33)41)36(23-13-7-4-8-14-23,24-15-9-5-10-16-24)25-17-11-6-12-18-25/h4-21,43H,1-3H3/b42-21+
InChIKeyWCTNWYYMCUIGBK-BKPOFFDFSA-N
XLogP9.52
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.62
LogP ≤ 59.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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'}, {'alert_name': 'triphenyl_methyl-silyl', '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-methylphenyl)iminomethyl]phenol
CID 135980173
2-tert-butyl-6-[[3-[[3-tert-butyl-2-hydroxy-5-(trifluoromethyl)phenyl]methylideneamino]phenyl]iminomethyl]-4-(trifluoromethyl)phenol
CID 137082080
2,4-ditert-butyl-6-[(2-sulfanylphenyl)iminomethyl]phenol;titanium
CID 160643890
2,4-ditert-butyl-6-[[2-[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]phenoxy]phenyl]iminomethyl]phenol
CID 137211461
2,4-ditert-butyl-6-[[(2R)-1-hydroxy-2-phenylpropan-2-yl]iminomethyl]phenol
CID 136693869
2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-4-(trifluoromethyl)phenyl]iminomethyl]phenol
CID 136814264
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-[[2,6-di(propan-2-yl)phenyl]iminomethyl]-6-[hydroxy(diphenyl)methyl]phenol
CID 136747675
2-[(2-cyclopentyl-4,6-dimethylphenyl)iminomethyl]-6-(2-phenylpropan-2-yl)-4-tritylphenol
CID 137234465
2-(benzhydryliminomethyl)-4,6-ditert-butylphenol
CID 135516520

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-[(2,3,4,5,6-pentafluorophenyl)iminomethyl]-4-tritylphenol?
The IUPAC name of 2-tert-butyl-6-[(2,3,4,5,6-pentafluorophenyl)iminomethyl]-4-tritylphenol (CID 137234453) is 2-tert-butyl-6-[(2,3,4,5,6-pentafluorophenyl)iminomethyl]-4-tritylphenol.
What is the SMILES notation for 2-tert-butyl-6-[(2,3,4,5,6-pentafluorophenyl)iminomethyl]-4-tritylphenol?
The canonical SMILES for 2-tert-butyl-6-[(2,3,4,5,6-pentafluorophenyl)iminomethyl]-4-tritylphenol is CC(C)(C)c1cc(C(c2ccccc2)(c2ccccc2)c2ccccc2)cc(/C=N/c2c(F)c(F)c(F)c(F)c2F)c1O.
What is the InChIKey of 2-tert-butyl-6-[(2,3,4,5,6-pentafluorophenyl)iminomethyl]-4-tritylphenol?
The InChIKey is WCTNWYYMCUIGBK-BKPOFFDFSA-N. The full InChI is InChI=1S/C36H28F5NO/c1-35(2,3)27-20-26(19-22(34(27)43)21-42-33-31(40)29(38)28(37)30(39)32(33)41)36(23-13-7-4-8-14-23,24-15-9-5-10-16-24)25-17-11-6-12-18-25/h4-21,43H,1-3H3/b42-21+.
What are the key properties of 2-tert-butyl-6-[(2,3,4,5,6-pentafluorophenyl)iminomethyl]-4-tritylphenol?
2-tert-butyl-6-[(2,3,4,5,6-pentafluorophenyl)iminomethyl]-4-tritylphenol has a molecular weight of 585.62 g/mol, XLogP of 9.52, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-[(2,3,4,5,6-pentafluorophenyl)iminomethyl]-4-tritylphenol is sourced from PubChem (CID 137234453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).