4-tert-butyl-2-[[(1R,2R)-2-[(5-tert-butyl-2-hydroxyphenyl)methylideneamino]-1,2-diphenylethyl]iminomethyl]phenol

C36H40N2O2 — CID 135506921

IUPAC4-tert-butyl-2-[[(1R,2R)-2-[(5-tert-butyl-2-hydroxyphenyl)methylideneamino]-1,2-diphenylethyl]iminomethyl]phenol
SMILESCC(C)(C)c1ccc(O)c(/C=N/[C@H](c2ccccc2)[C@H](/N=C/c2cc(C(C)(C)C)ccc2O)c2ccccc2)c1
InChIInChI=1S/C36H40N2O2/c1-35(2,3)29-17-19-31(39)27(21-29)23-37-33(25-13-9-7-10-14-25)34(26-15-11-8-12-16-26)38-24-28-22-30(36(4,5)6)18-20-32(28)40/h7-24,33-34,39-40H,1-6H3/b37-23+,38-24+/t33-,34-/m1/s1
InChIKeyPYHYIQJLAKRQMT-GYCFGMTGSA-N
MW532.73 g/mol
LogP8.71
Rot. Bonds7

About 4-tert-butyl-2-[[(1R,2R)-2-[(5-tert-butyl-2-hydroxyphenyl)methylideneamino]-1,2-diphenylethyl]iminomethyl]phenol

4-tert-butyl-2-[[(1R,2R)-2-[(5-tert-butyl-2-hydroxyphenyl)methylideneamino]-1,2-diphenylethyl]iminomethyl]phenol (PubChem CID 135506921) has the molecular formula C36H40N2O2 and a molecular weight of 532.73 g/mol. Its IUPAC name is 4-tert-butyl-2-[[(1R,2R)-2-[(5-tert-butyl-2-hydroxyphenyl)methylideneamino]-1,2-diphenylethyl]iminomethyl]phenol.

Molecular Properties

Compound Name4-tert-butyl-2-[[(1R,2R)-2-[(5-tert-butyl-2-hydroxyphenyl)methylideneamino]-1,2-diphenylethyl]iminomethyl]phenol
PubChem CID135506921
Molecular FormulaC36H40N2O2
Molecular Weight532.73 g/mol
Exact Mass532.31
IUPAC Name4-tert-butyl-2-[[(1R,2R)-2-[(5-tert-butyl-2-hydroxyphenyl)methylideneamino]-1,2-diphenylethyl]iminomethyl]phenol
SMILESCC(C)(C)c1ccc(O)c(/C=N/[C@H](c2ccccc2)[C@H](/N=C/c2cc(C(C)(C)C)ccc2O)c2ccccc2)c1
InChIInChI=1S/C36H40N2O2/c1-35(2,3)29-17-19-31(39)27(21-29)23-37-33(25-13-9-7-10-14-25)34(26-15-11-8-12-16-26)38-24-28-22-30(36(4,5)6)18-20-32(28)40/h7-24,33-34,39-40H,1-6H3/b37-23+,38-24+/t33-,34-/m1/s1
InChIKeyPYHYIQJLAKRQMT-GYCFGMTGSA-N
XLogP8.71
TPSA65.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.73
LogP ≤ 58.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-[[(1R,2R)-2-[(5-tert-butyl-2-hydroxyphenyl)methylideneamino]-1,2-diphenylethyl]iminomethyl]phenol?
The IUPAC name of 4-tert-butyl-2-[[(1R,2R)-2-[(5-tert-butyl-2-hydroxyphenyl)methylideneamino]-1,2-diphenylethyl]iminomethyl]phenol (CID 135506921) is 4-tert-butyl-2-[[(1R,2R)-2-[(5-tert-butyl-2-hydroxyphenyl)methylideneamino]-1,2-diphenylethyl]iminomethyl]phenol.
What is the SMILES notation for 4-tert-butyl-2-[[(1R,2R)-2-[(5-tert-butyl-2-hydroxyphenyl)methylideneamino]-1,2-diphenylethyl]iminomethyl]phenol?
The canonical SMILES for 4-tert-butyl-2-[[(1R,2R)-2-[(5-tert-butyl-2-hydroxyphenyl)methylideneamino]-1,2-diphenylethyl]iminomethyl]phenol is CC(C)(C)c1ccc(O)c(/C=N/[C@H](c2ccccc2)[C@H](/N=C/c2cc(C(C)(C)C)ccc2O)c2ccccc2)c1.
What is the InChIKey of 4-tert-butyl-2-[[(1R,2R)-2-[(5-tert-butyl-2-hydroxyphenyl)methylideneamino]-1,2-diphenylethyl]iminomethyl]phenol?
The InChIKey is PYHYIQJLAKRQMT-GYCFGMTGSA-N. The full InChI is InChI=1S/C36H40N2O2/c1-35(2,3)29-17-19-31(39)27(21-29)23-37-33(25-13-9-7-10-14-25)34(26-15-11-8-12-16-26)38-24-28-22-30(36(4,5)6)18-20-32(28)40/h7-24,33-34,39-40H,1-6H3/b37-23+,38-24+/t33-,34-/m1/s1.
What are the key properties of 4-tert-butyl-2-[[(1R,2R)-2-[(5-tert-butyl-2-hydroxyphenyl)methylideneamino]-1,2-diphenylethyl]iminomethyl]phenol?
4-tert-butyl-2-[[(1R,2R)-2-[(5-tert-butyl-2-hydroxyphenyl)methylideneamino]-1,2-diphenylethyl]iminomethyl]phenol has a molecular weight of 532.73 g/mol, XLogP of 8.71, 7 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-hydroxyphenyl)methylideneamino]-1,2-diphenylethyl]iminomethyl]phenol is sourced from PubChem (CID 135506921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).