2,4-ditert-butyl-6-[[6-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-1,10-phenanthrolin-5-yl]iminomethyl]phenol

C42H50N4O2 — CID 136648548

IUPAC2,4-ditert-butyl-6-[[6-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-1,10-phenanthrolin-5-yl]iminomethyl]phenol
SMILESCC(C)(C)c1cc(/C=N/c2c(/N=C/c3cc(C(C)(C)C)cc(C(C)(C)C)c3O)c3cccnc3c3ncccc23)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C42H50N4O2/c1-39(2,3)27-19-25(37(47)31(21-27)41(7,8)9)23-45-35-29-15-13-17-43-33(29)34-30(16-14-18-44-34)36(35)46-24-26-20-28(40(4,5)6)22-32(38(26)48)42(10,11)12/h13-24,47-48H,1-12H3/b45-23+,46-24+
InChIKeyFYFKKEQHYFWGKE-ZXHWGKOWSA-N
MW642.89 g/mol
LogP10.89
Rot. Bonds4

About 2,4-ditert-butyl-6-[[6-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-1,10-phenanthrolin-5-yl]iminomethyl]phenol

2,4-ditert-butyl-6-[[6-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-1,10-phenanthrolin-5-yl]iminomethyl]phenol (PubChem CID 136648548) has the molecular formula C42H50N4O2 and a molecular weight of 642.89 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-[[6-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-1,10-phenanthrolin-5-yl]iminomethyl]phenol.

Molecular Properties

Compound Name2,4-ditert-butyl-6-[[6-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-1,10-phenanthrolin-5-yl]iminomethyl]phenol
PubChem CID136648548
Molecular FormulaC42H50N4O2
Molecular Weight642.89 g/mol
Exact Mass642.39
IUPAC Name2,4-ditert-butyl-6-[[6-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-1,10-phenanthrolin-5-yl]iminomethyl]phenol
SMILESCC(C)(C)c1cc(/C=N/c2c(/N=C/c3cc(C(C)(C)C)cc(C(C)(C)C)c3O)c3cccnc3c3ncccc23)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C42H50N4O2/c1-39(2,3)27-19-25(37(47)31(21-27)41(7,8)9)23-45-35-29-15-13-17-43-33(29)34-30(16-14-18-44-34)36(35)46-24-26-20-28(40(4,5)6)22-32(38(26)48)42(10,11)12/h13-24,47-48H,1-12H3/b45-23+,46-24+
InChIKeyFYFKKEQHYFWGKE-ZXHWGKOWSA-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_3', 'substructure': 'N/A'}

Analyze 2,4-ditert-butyl-6-[[6-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-1,10-phenanthrolin-5-yl]iminomethyl]phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-Naphthalenol, 1-[(8-quinolinylimino)methyl]-
CID 4863497
2,4-Di-tert-butyl-6-{[(quinolin-8-yl)amino]methylidene}cyclohexa-2,4-dien-1-one
CID 136051171
(1S)-3-(1,10-Phenanthrolin-2-yl)-2'-phenyl-[1,1'-binaphthalen]-2-ol
CID 136672961
4-Tert-butyl-2-[9-(5-tert-butyl-2-hydroxyphenyl)-1,10-phenanthrolin-2-yl]phenol
CID 135961655
4-Tert-butyl-2-[9-(5-tert-butyl-2-hydroxy-3-pyridin-2-ylphenyl)-1,10-phenanthrolin-2-yl]-6-pyridin-2-ylphenol
CID 135961661
2,4-Ditert-butyl-6-[[(3,5-ditert-butyl-2-hydroxyphenyl)methyl-quinolin-8-ylamino]methyl]phenol
CID 90704806
1-[4-[(4-methylphenyl)methoxy]phenyl]-N-(1,10-phenanthrolin-5-yl)methanimine
CID 134944124
2-[[6-[(2-Hydroxyphenyl)methylideneamino]-1,10-phenanthrolin-5-yl]iminomethyl]phenol
CID 136610168
4-Methyl-2-(quinolin-8-yliminomethyl)-6-triphenylsilylphenol
CID 136738388
4-(1,10-Phenanthrolin-5-yl)phenol
CID 136798524
2,6-Di-t-butyl-4-[(quinolin-5-ylimino)methyl]phenol
CID 137296032
4,4'-Biphenol-1,10-phenanthroline (1/1)
CID 139054123

Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-6-[[6-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-1,10-phenanthrolin-5-yl]iminomethyl]phenol?
The IUPAC name of 2,4-ditert-butyl-6-[[6-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-1,10-phenanthrolin-5-yl]iminomethyl]phenol (CID 136648548) is 2,4-ditert-butyl-6-[[6-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-1,10-phenanthrolin-5-yl]iminomethyl]phenol.
What is the SMILES notation for 2,4-ditert-butyl-6-[[6-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-1,10-phenanthrolin-5-yl]iminomethyl]phenol?
The canonical SMILES for 2,4-ditert-butyl-6-[[6-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-1,10-phenanthrolin-5-yl]iminomethyl]phenol is CC(C)(C)c1cc(/C=N/c2c(/N=C/c3cc(C(C)(C)C)cc(C(C)(C)C)c3O)c3cccnc3c3ncccc23)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 2,4-ditert-butyl-6-[[6-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-1,10-phenanthrolin-5-yl]iminomethyl]phenol?
The InChIKey is FYFKKEQHYFWGKE-ZXHWGKOWSA-N. The full InChI is InChI=1S/C42H50N4O2/c1-39(2,3)27-19-25(37(47)31(21-27)41(7,8)9)23-45-35-29-15-13-17-43-33(29)34-30(16-14-18-44-34)36(35)46-24-26-20-28(40(4,5)6)22-32(38(26)48)42(10,11)12/h13-24,47-48H,1-12H3/b45-23+,46-24+.
What are the key properties of 2,4-ditert-butyl-6-[[6-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-1,10-phenanthrolin-5-yl]iminomethyl]phenol?
2,4-ditert-butyl-6-[[6-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-1,10-phenanthrolin-5-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-[[6-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-1,10-phenanthrolin-5-yl]iminomethyl]phenol is sourced from PubChem (CID 136648548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).