2,4-ditert-butyl-6-[[4-[[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]methyl]phenyl]methyliminomethyl]phenol

C38H52N2O2 — CID 139066997

IUPAC2,4-ditert-butyl-6-[[4-[[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]methyl]phenyl]methyliminomethyl]phenol
SMILESCC(C)(C)c1cc(/C=N/Cc2ccc(C/N=C/c3cc(C(C)(C)C)cc(C(C)(C)C)c3O)cc2)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C38H52N2O2/c1-35(2,3)29-17-27(33(41)31(19-29)37(7,8)9)23-39-21-25-13-15-26(16-14-25)22-40-24-28-18-30(36(4,5)6)20-32(34(28)42)38(10,11)12/h13-20,23-24,41-42H,21-22H2,1-12H3/b39-23+,40-24+
InChIKeyPLGWDTOHDQEQJG-DBMXBCQFSA-N
MW568.85 g/mol
LogP9.53
Rot. Bonds6

About 2,4-ditert-butyl-6-[[4-[[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]methyl]phenyl]methyliminomethyl]phenol

2,4-ditert-butyl-6-[[4-[[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]methyl]phenyl]methyliminomethyl]phenol (PubChem CID 139066997) has the molecular formula C38H52N2O2 and a molecular weight of 568.85 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-[[4-[[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]methyl]phenyl]methyliminomethyl]phenol.

Molecular Properties

Compound Name2,4-ditert-butyl-6-[[4-[[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]methyl]phenyl]methyliminomethyl]phenol
PubChem CID139066997
Molecular FormulaC38H52N2O2
Molecular Weight568.85 g/mol
Exact Mass568.40
IUPAC Name2,4-ditert-butyl-6-[[4-[[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]methyl]phenyl]methyliminomethyl]phenol
SMILESCC(C)(C)c1cc(/C=N/Cc2ccc(C/N=C/c3cc(C(C)(C)C)cc(C(C)(C)C)c3O)cc2)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C38H52N2O2/c1-35(2,3)29-17-27(33(41)31(19-29)37(7,8)9)23-39-21-25-13-15-26(16-14-25)22-40-24-28-18-30(36(4,5)6)20-32(34(28)42)38(10,11)12/h13-20,23-24,41-42H,21-22H2,1-12H3/b39-23+,40-24+
InChIKeyPLGWDTOHDQEQJG-DBMXBCQFSA-N
XLogP9.53
TPSA65.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.85
LogP ≤ 59.53
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 2,4-ditert-butyl-6-[[4-[[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]methyl]phenyl]methyliminomethyl]phenol?
The IUPAC name of 2,4-ditert-butyl-6-[[4-[[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]methyl]phenyl]methyliminomethyl]phenol (CID 139066997) is 2,4-ditert-butyl-6-[[4-[[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]methyl]phenyl]methyliminomethyl]phenol.
What is the SMILES notation for 2,4-ditert-butyl-6-[[4-[[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]methyl]phenyl]methyliminomethyl]phenol?
The canonical SMILES for 2,4-ditert-butyl-6-[[4-[[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]methyl]phenyl]methyliminomethyl]phenol is CC(C)(C)c1cc(/C=N/Cc2ccc(C/N=C/c3cc(C(C)(C)C)cc(C(C)(C)C)c3O)cc2)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 2,4-ditert-butyl-6-[[4-[[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]methyl]phenyl]methyliminomethyl]phenol?
The InChIKey is PLGWDTOHDQEQJG-DBMXBCQFSA-N. The full InChI is InChI=1S/C38H52N2O2/c1-35(2,3)29-17-27(33(41)31(19-29)37(7,8)9)23-39-21-25-13-15-26(16-14-25)22-40-24-28-18-30(36(4,5)6)20-32(34(28)42)38(10,11)12/h13-20,23-24,41-42H,21-22H2,1-12H3/b39-23+,40-24+.
What are the key properties of 2,4-ditert-butyl-6-[[4-[[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]methyl]phenyl]methyliminomethyl]phenol?
2,4-ditert-butyl-6-[[4-[[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]methyl]phenyl]methyliminomethyl]phenol has a molecular weight of 568.85 g/mol, XLogP of 9.53, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-ditert-butyl-6-[[4-[[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]methyl]phenyl]methyliminomethyl]phenol is sourced from PubChem (CID 139066997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).