4-tert-butyl-2-[[(1R,2R)-2-[(5-tert-butyl-2-hydroxy-3-tritylphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-tritylphenol

C66H66N2O2 — CID 137203959

IUPAC4-tert-butyl-2-[[(1R,2R)-2-[(5-tert-butyl-2-hydroxy-3-tritylphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-tritylphenol
SMILESCC(C)(C)c1cc(/C=N/[C@@H]2CCCC[C@H]2/N=C/c2cc(C(C)(C)C)cc(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2O)c(O)c(C(c2ccccc2)(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C66H66N2O2/c1-63(2,3)55-41-47(61(69)57(43-55)65(49-27-13-7-14-28-49,50-29-15-8-16-30-50)51-31-17-9-18-32-51)45-67-59-39-25-26-40-60(59)68-46-48-42-56(64(4,5)6)44-58(62(48)70)66(52-33-19-10-20-34-52,53-35-21-11-22-36-53)54-37-23-12-24-38-54/h7-24,27-38,41-46,59-60,69-70H,25-26,39-40H2,1-6H3/b67-45+,68-46+/t59-,60-/m1/s1
InChIKeyJNBKLNJKZWCRFL-WJWPSONUSA-N
MW919.27 g/mol
LogP15.31
Rot. Bonds12

About 4-tert-butyl-2-[[(1R,2R)-2-[(5-tert-butyl-2-hydroxy-3-tritylphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-tritylphenol

4-tert-butyl-2-[[(1R,2R)-2-[(5-tert-butyl-2-hydroxy-3-tritylphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-tritylphenol (PubChem CID 137203959) has the molecular formula C66H66N2O2 and a molecular weight of 919.27 g/mol. Its IUPAC name is 4-tert-butyl-2-[[(1R,2R)-2-[(5-tert-butyl-2-hydroxy-3-tritylphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-tritylphenol.

Molecular Properties

Compound Name4-tert-butyl-2-[[(1R,2R)-2-[(5-tert-butyl-2-hydroxy-3-tritylphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-tritylphenol
PubChem CID137203959
Molecular FormulaC66H66N2O2
Molecular Weight919.27 g/mol
Exact Mass918.51
IUPAC Name4-tert-butyl-2-[[(1R,2R)-2-[(5-tert-butyl-2-hydroxy-3-tritylphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-tritylphenol
SMILESCC(C)(C)c1cc(/C=N/[C@@H]2CCCC[C@H]2/N=C/c2cc(C(C)(C)C)cc(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2O)c(O)c(C(c2ccccc2)(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C66H66N2O2/c1-63(2,3)55-41-47(61(69)57(43-55)65(49-27-13-7-14-28-49,50-29-15-8-16-30-50)51-31-17-9-18-32-51)45-67-59-39-25-26-40-60(59)68-46-48-42-56(64(4,5)6)44-58(62(48)70)66(52-33-19-10-20-34-52,53-35-21-11-22-36-53)54-37-23-12-24-38-54/h7-24,27-38,41-46,59-60,69-70H,25-26,39-40H2,1-6H3/b67-45+,68-46+/t59-,60-/m1/s1
InChIKeyJNBKLNJKZWCRFL-WJWPSONUSA-N
XLogP15.31
TPSA65.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500919.27
LogP ≤ 515.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-tert-butyl-2-[[(1R,2R)-2-[(5-tert-butyl-2-hydroxy-3-tritylphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-tritylphenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,4-ditert-butyl-6-[[(1R,2R)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol;manganese(3+)
CID 137305952
2,4-ditert-butyl-6-[[(1S,2S)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol;nickel
CID 137139639
4-tert-butyl-2-[[(1R,2R)-2-[[5-tert-butyl-2-hydroxy-3-(2-phenylpropan-2-yl)phenyl]methylideneamino]cyclohexyl]iminomethyl]-6-(2-phenylpropan-2-yl)phenol;cobalt(3+);triacetate
CID 173159985
chromium;2,4-ditert-butyl-6-[[(1S,2S)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol;hydrochloride
CID 166597440
cobalt(3+);2,4-ditert-butyl-6-[[(1R,2R)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol;triiodide
CID 173086543
chromium;2,4-ditert-butyl-6-[[(1R,2R)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol;chloride
CID 170923546
2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol;manganese;chloride
CID 146161249
4-tert-butyl-2-[[2-[(5-tert-butyl-2-hydroxy-3-phenylphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-phenylphenol
CID 137069260
2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol;trichlorochromium
CID 136664418
3-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-1-[3-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-2-hydroxynaphthalen-1-yl]naphthalen-2-ol
CID 136607421
2,4-ditert-butyl-6-[[(1R,2R)-2-[[2-hydroxy-3-(trifluoromethyl)phenyl]methylideneamino]cyclohexyl]iminomethyl]phenol
CID 136870308
chromium;2,4-ditert-butyl-6-[[(1R,2R)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol;methane;azide
CID 137286067

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-[[(1R,2R)-2-[(5-tert-butyl-2-hydroxy-3-tritylphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-tritylphenol?
The IUPAC name of 4-tert-butyl-2-[[(1R,2R)-2-[(5-tert-butyl-2-hydroxy-3-tritylphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-tritylphenol (CID 137203959) is 4-tert-butyl-2-[[(1R,2R)-2-[(5-tert-butyl-2-hydroxy-3-tritylphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-tritylphenol.
What is the SMILES notation for 4-tert-butyl-2-[[(1R,2R)-2-[(5-tert-butyl-2-hydroxy-3-tritylphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-tritylphenol?
The canonical SMILES for 4-tert-butyl-2-[[(1R,2R)-2-[(5-tert-butyl-2-hydroxy-3-tritylphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-tritylphenol is CC(C)(C)c1cc(/C=N/[C@@H]2CCCC[C@H]2/N=C/c2cc(C(C)(C)C)cc(C(c3ccccc3)(c3ccccc3)c3ccccc3)c2O)c(O)c(C(c2ccccc2)(c2ccccc2)c2ccccc2)c1.
What is the InChIKey of 4-tert-butyl-2-[[(1R,2R)-2-[(5-tert-butyl-2-hydroxy-3-tritylphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-tritylphenol?
The InChIKey is JNBKLNJKZWCRFL-WJWPSONUSA-N. The full InChI is InChI=1S/C66H66N2O2/c1-63(2,3)55-41-47(61(69)57(43-55)65(49-27-13-7-14-28-49,50-29-15-8-16-30-50)51-31-17-9-18-32-51)45-67-59-39-25-26-40-60(59)68-46-48-42-56(64(4,5)6)44-58(62(48)70)66(52-33-19-10-20-34-52,53-35-21-11-22-36-53)54-37-23-12-24-38-54/h7-24,27-38,41-46,59-60,69-70H,25-26,39-40H2,1-6H3/b67-45+,68-46+/t59-,60-/m1/s1.
What are the key properties of 4-tert-butyl-2-[[(1R,2R)-2-[(5-tert-butyl-2-hydroxy-3-tritylphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-tritylphenol?
4-tert-butyl-2-[[(1R,2R)-2-[(5-tert-butyl-2-hydroxy-3-tritylphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-tritylphenol has a molecular weight of 919.27 g/mol, XLogP of 15.31, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-[[(1R,2R)-2-[(5-tert-butyl-2-hydroxy-3-tritylphenyl)methylideneamino]cyclohexyl]iminomethyl]-6-tritylphenol is sourced from PubChem (CID 137203959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).