2-(benzyliminomethyl)-6-[bis(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4-methylphenol

C44H57NO3 — CID 136740034

IUPAC2-(benzyliminomethyl)-6-[bis(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4-methylphenol
SMILESCc1cc(/C=N/Cc2ccccc2)c(O)c(C(c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)c1
InChIInChI=1S/C44H57NO3/c1-27-19-29(26-45-25-28-17-15-14-16-18-28)38(46)32(20-27)37(33-21-30(41(2,3)4)23-35(39(33)47)43(8,9)10)34-22-31(42(5,6)7)24-36(40(34)48)44(11,12)13/h14-24,26,37,46-48H,25H2,1-13H3/b45-26+
InChIKeyXLQKHABHVBNRFU-JJHRWBALSA-N
MW647.94 g/mol
LogP11.10
Rot. Bonds6

About 2-(benzyliminomethyl)-6-[bis(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4-methylphenol

2-(benzyliminomethyl)-6-[bis(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4-methylphenol (PubChem CID 136740034) has the molecular formula C44H57NO3 and a molecular weight of 647.94 g/mol. Its IUPAC name is 2-(benzyliminomethyl)-6-[bis(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4-methylphenol.

Molecular Properties

Compound Name2-(benzyliminomethyl)-6-[bis(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4-methylphenol
PubChem CID136740034
Molecular FormulaC44H57NO3
Molecular Weight647.94 g/mol
Exact Mass647.43
IUPAC Name2-(benzyliminomethyl)-6-[bis(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4-methylphenol
SMILESCc1cc(/C=N/Cc2ccccc2)c(O)c(C(c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)c1
InChIInChI=1S/C44H57NO3/c1-27-19-29(26-45-25-28-17-15-14-16-18-28)38(46)32(20-27)37(33-21-30(41(2,3)4)23-35(39(33)47)43(8,9)10)34-22-31(42(5,6)7)24-36(40(34)48)44(11,12)13/h14-24,26,37,46-48H,25H2,1-13H3/b45-26+
InChIKeyXLQKHABHVBNRFU-JJHRWBALSA-N
XLogP11.10
TPSA73.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.94
LogP ≤ 511.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(benzyliminomethyl)-6-[bis(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4-methylphenol?
The IUPAC name of 2-(benzyliminomethyl)-6-[bis(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4-methylphenol (CID 136740034) is 2-(benzyliminomethyl)-6-[bis(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4-methylphenol.
What is the SMILES notation for 2-(benzyliminomethyl)-6-[bis(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4-methylphenol?
The canonical SMILES for 2-(benzyliminomethyl)-6-[bis(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4-methylphenol is Cc1cc(/C=N/Cc2ccccc2)c(O)c(C(c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)c1.
What is the InChIKey of 2-(benzyliminomethyl)-6-[bis(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4-methylphenol?
The InChIKey is XLQKHABHVBNRFU-JJHRWBALSA-N. The full InChI is InChI=1S/C44H57NO3/c1-27-19-29(26-45-25-28-17-15-14-16-18-28)38(46)32(20-27)37(33-21-30(41(2,3)4)23-35(39(33)47)43(8,9)10)34-22-31(42(5,6)7)24-36(40(34)48)44(11,12)13/h14-24,26,37,46-48H,25H2,1-13H3/b45-26+.
What are the key properties of 2-(benzyliminomethyl)-6-[bis(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4-methylphenol?
2-(benzyliminomethyl)-6-[bis(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4-methylphenol has a molecular weight of 647.94 g/mol, XLogP of 11.10, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzyliminomethyl)-6-[bis(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4-methylphenol is sourced from PubChem (CID 136740034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).