3,5-ditert-butyl-2-[[3-tert-butyl-5-(1-hydroxy-2-methylpropan-2-yl)phenyl]methyliminomethyl]phenol

C30H45NO2 — CID 141318078

IUPAC3,5-ditert-butyl-2-[[3-tert-butyl-5-(1-hydroxy-2-methylpropan-2-yl)phenyl]methyliminomethyl]phenol
SMILESCC(C)(C)c1cc(C/N=C/c2c(O)cc(C(C)(C)C)cc2C(C)(C)C)cc(C(C)(C)CO)c1
InChIInChI=1S/C30H45NO2/c1-27(2,3)21-12-20(13-23(14-21)30(10,11)19-32)17-31-18-24-25(29(7,8)9)15-22(16-26(24)33)28(4,5)6/h12-16,18,32-33H,17,19H2,1-11H3/b31-18+
InChIKeyHNRPAQPROLYJKC-FDAWAROLSA-N
MW451.70 g/mol
LogP7.17
Rot. Bonds5

About 3,5-ditert-butyl-2-[[3-tert-butyl-5-(1-hydroxy-2-methylpropan-2-yl)phenyl]methyliminomethyl]phenol

3,5-ditert-butyl-2-[[3-tert-butyl-5-(1-hydroxy-2-methylpropan-2-yl)phenyl]methyliminomethyl]phenol (PubChem CID 141318078) has the molecular formula C30H45NO2 and a molecular weight of 451.70 g/mol. Its IUPAC name is 3,5-ditert-butyl-2-[[3-tert-butyl-5-(1-hydroxy-2-methylpropan-2-yl)phenyl]methyliminomethyl]phenol.

Molecular Properties

Compound Name3,5-ditert-butyl-2-[[3-tert-butyl-5-(1-hydroxy-2-methylpropan-2-yl)phenyl]methyliminomethyl]phenol
PubChem CID141318078
Molecular FormulaC30H45NO2
Molecular Weight451.70 g/mol
Exact Mass451.35
IUPAC Name3,5-ditert-butyl-2-[[3-tert-butyl-5-(1-hydroxy-2-methylpropan-2-yl)phenyl]methyliminomethyl]phenol
SMILESCC(C)(C)c1cc(C/N=C/c2c(O)cc(C(C)(C)C)cc2C(C)(C)C)cc(C(C)(C)CO)c1
InChIInChI=1S/C30H45NO2/c1-27(2,3)21-12-20(13-23(14-21)30(10,11)19-32)17-31-18-24-25(29(7,8)9)15-22(16-26(24)33)28(4,5)6/h12-16,18,32-33H,17,19H2,1-11H3/b31-18+
InChIKeyHNRPAQPROLYJKC-FDAWAROLSA-N
XLogP7.17
TPSA52.82 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.70
LogP ≤ 57.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 3,5-ditert-butyl-2-[[3-tert-butyl-5-(1-hydroxy-2-methylpropan-2-yl)phenyl]methyliminomethyl]phenol?
The IUPAC name of 3,5-ditert-butyl-2-[[3-tert-butyl-5-(1-hydroxy-2-methylpropan-2-yl)phenyl]methyliminomethyl]phenol (CID 141318078) is 3,5-ditert-butyl-2-[[3-tert-butyl-5-(1-hydroxy-2-methylpropan-2-yl)phenyl]methyliminomethyl]phenol.
What is the SMILES notation for 3,5-ditert-butyl-2-[[3-tert-butyl-5-(1-hydroxy-2-methylpropan-2-yl)phenyl]methyliminomethyl]phenol?
The canonical SMILES for 3,5-ditert-butyl-2-[[3-tert-butyl-5-(1-hydroxy-2-methylpropan-2-yl)phenyl]methyliminomethyl]phenol is CC(C)(C)c1cc(C/N=C/c2c(O)cc(C(C)(C)C)cc2C(C)(C)C)cc(C(C)(C)CO)c1.
What is the InChIKey of 3,5-ditert-butyl-2-[[3-tert-butyl-5-(1-hydroxy-2-methylpropan-2-yl)phenyl]methyliminomethyl]phenol?
The InChIKey is HNRPAQPROLYJKC-FDAWAROLSA-N. The full InChI is InChI=1S/C30H45NO2/c1-27(2,3)21-12-20(13-23(14-21)30(10,11)19-32)17-31-18-24-25(29(7,8)9)15-22(16-26(24)33)28(4,5)6/h12-16,18,32-33H,17,19H2,1-11H3/b31-18+.
What are the key properties of 3,5-ditert-butyl-2-[[3-tert-butyl-5-(1-hydroxy-2-methylpropan-2-yl)phenyl]methyliminomethyl]phenol?
3,5-ditert-butyl-2-[[3-tert-butyl-5-(1-hydroxy-2-methylpropan-2-yl)phenyl]methyliminomethyl]phenol has a molecular weight of 451.70 g/mol, XLogP of 7.17, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-ditert-butyl-2-[[3-tert-butyl-5-(1-hydroxy-2-methylpropan-2-yl)phenyl]methyliminomethyl]phenol is sourced from PubChem (CID 141318078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).