2,4-ditert-butyl-6-[[(1R,2R)-2-(1,3-dihydroisoindol-2-yl)-1,2-diphenylethyl]iminomethyl]phenol

C37H42N2O — CID 136880146

IUPAC2,4-ditert-butyl-6-[[(1R,2R)-2-(1,3-dihydroisoindol-2-yl)-1,2-diphenylethyl]iminomethyl]phenol
SMILESCC(C)(C)c1cc(/C=N/[C@H](c2ccccc2)[C@@H](c2ccccc2)N2Cc3ccccc3C2)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C37H42N2O/c1-36(2,3)31-21-30(35(40)32(22-31)37(4,5)6)23-38-33(26-15-9-7-10-16-26)34(27-17-11-8-12-18-27)39-24-28-19-13-14-20-29(28)25-39/h7-23,33-34,40H,24-25H2,1-6H3/b38-23+/t33-,34-/m1/s1
InChIKeyYYMPZAJXPDIPST-IMJXHMOWSA-N
MW530.76 g/mol
LogP8.90
Rot. Bonds6

About 2,4-ditert-butyl-6-[[(1R,2R)-2-(1,3-dihydroisoindol-2-yl)-1,2-diphenylethyl]iminomethyl]phenol

2,4-ditert-butyl-6-[[(1R,2R)-2-(1,3-dihydroisoindol-2-yl)-1,2-diphenylethyl]iminomethyl]phenol (PubChem CID 136880146) has the molecular formula C37H42N2O and a molecular weight of 530.76 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-[[(1R,2R)-2-(1,3-dihydroisoindol-2-yl)-1,2-diphenylethyl]iminomethyl]phenol.

Molecular Properties

Compound Name2,4-ditert-butyl-6-[[(1R,2R)-2-(1,3-dihydroisoindol-2-yl)-1,2-diphenylethyl]iminomethyl]phenol
PubChem CID136880146
Molecular FormulaC37H42N2O
Molecular Weight530.76 g/mol
Exact Mass530.33
IUPAC Name2,4-ditert-butyl-6-[[(1R,2R)-2-(1,3-dihydroisoindol-2-yl)-1,2-diphenylethyl]iminomethyl]phenol
SMILESCC(C)(C)c1cc(/C=N/[C@H](c2ccccc2)[C@@H](c2ccccc2)N2Cc3ccccc3C2)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C37H42N2O/c1-36(2,3)31-21-30(35(40)32(22-31)37(4,5)6)23-38-33(26-15-9-7-10-16-26)34(27-17-11-8-12-18-27)39-24-28-19-13-14-20-29(28)25-39/h7-23,33-34,40H,24-25H2,1-6H3/b38-23+/t33-,34-/m1/s1
InChIKeyYYMPZAJXPDIPST-IMJXHMOWSA-N
XLogP8.90
TPSA35.83 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.76
LogP ≤ 58.90
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

2,4-ditert-butyl-6-[(2-hydroxy-1,2-diphenylethyl)iminomethyl]phenol
CID 135588587
2-(benzhydryliminomethyl)-4,6-ditert-butylphenol
CID 135516520
2-tert-butyl-6-[[(1R,2R)-2-[(3-tert-butyl-2-hydroxyphenyl)methylideneamino]-1,2-diphenylethyl]iminomethyl]phenol;oxomanganese
CID 139264727
(2S)-N-benzhydryl-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-3-methylbutane-1-sulfonamide
CID 136786532
(2S)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-3-phenylpropanoic acid
CID 136740415
2,4-ditert-butyl-6-[[(2R)-1-hydroxy-2-phenylpropan-2-yl]iminomethyl]phenol
CID 136693869
2-tert-butyl-6-[[2-[(3-tert-butyl-2-hydroxy-5-nitrophenyl)methylideneamino]-1,2-diphenylethyl]iminomethyl]-4-nitrophenol;manganese;hexafluorophosphate
CID 139264646
2-[[(1R)-2-hydroxy-1-phenylethyl]iminomethyl]-4,6-bis(2-phenylpropan-2-yl)phenol
CID 136760092
2-[[(1S,2S)-2-[[3,5-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-2-hydroxyphenyl]methylideneamino]-1,2-diphenylethyl]iminomethyl]-4,6-bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenol
CID 136776481
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-(1-adamantyl)-4-tert-butyl-6-[[(1S,2R)-2-hydroxy-1,2-diphenylethyl]iminomethyl]phenol
CID 135466375

Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-6-[[(1R,2R)-2-(1,3-dihydroisoindol-2-yl)-1,2-diphenylethyl]iminomethyl]phenol?
The IUPAC name of 2,4-ditert-butyl-6-[[(1R,2R)-2-(1,3-dihydroisoindol-2-yl)-1,2-diphenylethyl]iminomethyl]phenol (CID 136880146) is 2,4-ditert-butyl-6-[[(1R,2R)-2-(1,3-dihydroisoindol-2-yl)-1,2-diphenylethyl]iminomethyl]phenol.
What is the SMILES notation for 2,4-ditert-butyl-6-[[(1R,2R)-2-(1,3-dihydroisoindol-2-yl)-1,2-diphenylethyl]iminomethyl]phenol?
The canonical SMILES for 2,4-ditert-butyl-6-[[(1R,2R)-2-(1,3-dihydroisoindol-2-yl)-1,2-diphenylethyl]iminomethyl]phenol is CC(C)(C)c1cc(/C=N/[C@H](c2ccccc2)[C@@H](c2ccccc2)N2Cc3ccccc3C2)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 2,4-ditert-butyl-6-[[(1R,2R)-2-(1,3-dihydroisoindol-2-yl)-1,2-diphenylethyl]iminomethyl]phenol?
The InChIKey is YYMPZAJXPDIPST-IMJXHMOWSA-N. The full InChI is InChI=1S/C37H42N2O/c1-36(2,3)31-21-30(35(40)32(22-31)37(4,5)6)23-38-33(26-15-9-7-10-16-26)34(27-17-11-8-12-18-27)39-24-28-19-13-14-20-29(28)25-39/h7-23,33-34,40H,24-25H2,1-6H3/b38-23+/t33-,34-/m1/s1.
What are the key properties of 2,4-ditert-butyl-6-[[(1R,2R)-2-(1,3-dihydroisoindol-2-yl)-1,2-diphenylethyl]iminomethyl]phenol?
2,4-ditert-butyl-6-[[(1R,2R)-2-(1,3-dihydroisoindol-2-yl)-1,2-diphenylethyl]iminomethyl]phenol has a molecular weight of 530.76 g/mol, XLogP of 8.90, 6 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-[[(1R,2R)-2-(1,3-dihydroisoindol-2-yl)-1,2-diphenylethyl]iminomethyl]phenol is sourced from PubChem (CID 136880146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).