2,4-ditert-butyl-6-[[3-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]phenazin-2-yl]iminomethyl]phenol

C42H50N4O2 — CID 136758973

IUPAC2,4-ditert-butyl-6-[[3-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]phenazin-2-yl]iminomethyl]phenol
SMILESCC(C)(C)c1cc(/C=N/c2cc3nc4ccccc4nc3cc2/N=C/c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C42H50N4O2/c1-39(2,3)27-17-25(37(47)29(19-27)41(7,8)9)23-43-33-21-35-36(46-32-16-14-13-15-31(32)45-35)22-34(33)44-24-26-18-28(40(4,5)6)20-30(38(26)48)42(10,11)12/h13-24,47-48H,1-12H3/b43-23+,44-24+
InChIKeyNZYSRDAZUCJLNI-ADHDEERNSA-N
MW642.89 g/mol
LogP10.89
Rot. Bonds4

About 2,4-ditert-butyl-6-[[3-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]phenazin-2-yl]iminomethyl]phenol

2,4-ditert-butyl-6-[[3-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]phenazin-2-yl]iminomethyl]phenol (PubChem CID 136758973) has the molecular formula C42H50N4O2 and a molecular weight of 642.89 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-[[3-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]phenazin-2-yl]iminomethyl]phenol.

Molecular Properties

Compound Name2,4-ditert-butyl-6-[[3-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]phenazin-2-yl]iminomethyl]phenol
PubChem CID136758973
Molecular FormulaC42H50N4O2
Molecular Weight642.89 g/mol
Exact Mass642.39
IUPAC Name2,4-ditert-butyl-6-[[3-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]phenazin-2-yl]iminomethyl]phenol
SMILESCC(C)(C)c1cc(/C=N/c2cc3nc4ccccc4nc3cc2/N=C/c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C42H50N4O2/c1-39(2,3)27-17-25(37(47)29(19-27)41(7,8)9)23-43-33-21-35-36(46-32-16-14-13-15-31(32)45-35)22-34(33)44-24-26-18-28(40(4,5)6)20-30(38(26)48)42(10,11)12/h13-24,47-48H,1-12H3/b43-23+,44-24+
InChIKeyNZYSRDAZUCJLNI-ADHDEERNSA-N
XLogP10.89
TPSA90.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.89
LogP ≤ 510.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

CID 623730
CID 623730
CID 136051171
CID 136051171
CID 459143
CID 459143
CID 2838519
CID 2838519
CID 135961655
CID 135961655
CID 135961661
CID 135961661
CID 90704806
CID 90704806
CID 132280065
CID 132280065
CID 136501078
CID 136501078
CID 136610168
CID 136610168
CID 136648548
CID 136648548
CID 136649885
CID 136649885

Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-6-[[3-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]phenazin-2-yl]iminomethyl]phenol?
The IUPAC name of 2,4-ditert-butyl-6-[[3-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]phenazin-2-yl]iminomethyl]phenol (CID 136758973) is 2,4-ditert-butyl-6-[[3-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]phenazin-2-yl]iminomethyl]phenol.
What is the SMILES notation for 2,4-ditert-butyl-6-[[3-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]phenazin-2-yl]iminomethyl]phenol?
The canonical SMILES for 2,4-ditert-butyl-6-[[3-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]phenazin-2-yl]iminomethyl]phenol is CC(C)(C)c1cc(/C=N/c2cc3nc4ccccc4nc3cc2/N=C/c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 2,4-ditert-butyl-6-[[3-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]phenazin-2-yl]iminomethyl]phenol?
The InChIKey is NZYSRDAZUCJLNI-ADHDEERNSA-N. The full InChI is InChI=1S/C42H50N4O2/c1-39(2,3)27-17-25(37(47)29(19-27)41(7,8)9)23-43-33-21-35-36(46-32-16-14-13-15-31(32)45-35)22-34(33)44-24-26-18-28(40(4,5)6)20-30(38(26)48)42(10,11)12/h13-24,47-48H,1-12H3/b43-23+,44-24+.
What are the key properties of 2,4-ditert-butyl-6-[[3-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]phenazin-2-yl]iminomethyl]phenol?
2,4-ditert-butyl-6-[[3-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]phenazin-2-yl]iminomethyl]phenol has a molecular weight of 642.89 g/mol, XLogP of 10.89, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-ditert-butyl-6-[[3-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]phenazin-2-yl]iminomethyl]phenol is sourced from PubChem (CID 136758973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).