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

C50H58N2O3 — CID 136865309

IUPAC[3-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]phenyl]-[4-[[3-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]phenyl]methyl]phenyl]methanone
SMILESCC(C)(C)c1cc(/C=N/c2cccc(Cc3ccc(C(=O)c4cccc(/N=C/c5cc(C(C)(C)C)cc(C(C)(C)C)c5O)c4)cc3)c2)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C50H58N2O3/c1-47(2,3)38-25-36(45(54)42(28-38)49(7,8)9)30-51-40-17-13-15-33(24-40)23-32-19-21-34(22-20-32)44(53)35-16-14-18-41(27-35)52-31-37-26-39(48(4,5)6)29-43(46(37)55)50(10,11)12/h13-22,24-31,54-55H,23H2,1-12H3/b51-30+,52-31+
InChIKeyBADFAYJFVIKWSU-VFVBDABASA-N
MW735.03 g/mol
LogP12.61
Rot. Bonds8

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

[3-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]phenyl]-[4-[[3-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]phenyl]methyl]phenyl]methanone (PubChem CID 136865309) has the molecular formula C50H58N2O3 and a molecular weight of 735.03 g/mol. Its IUPAC name is [3-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]phenyl]-[4-[[3-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]phenyl]methyl]phenyl]methanone.

Molecular Properties

Compound Name[3-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]phenyl]-[4-[[3-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]phenyl]methyl]phenyl]methanone
PubChem CID136865309
Molecular FormulaC50H58N2O3
Molecular Weight735.03 g/mol
Exact Mass734.44
IUPAC Name[3-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]phenyl]-[4-[[3-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]phenyl]methyl]phenyl]methanone
SMILESCC(C)(C)c1cc(/C=N/c2cccc(Cc3ccc(C(=O)c4cccc(/N=C/c5cc(C(C)(C)C)cc(C(C)(C)C)c5O)c4)cc3)c2)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C50H58N2O3/c1-47(2,3)38-25-36(45(54)42(28-38)49(7,8)9)30-51-40-17-13-15-33(24-40)23-32-19-21-34(22-20-32)44(53)35-16-14-18-41(27-35)52-31-37-26-39(48(4,5)6)29-43(46(37)55)50(10,11)12/h13-22,24-31,54-55H,23H2,1-12H3/b51-30+,52-31+
InChIKeyBADFAYJFVIKWSU-VFVBDABASA-N
XLogP12.61
TPSA82.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.03
LogP ≤ 512.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [3-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]phenyl]-[4-[[3-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]phenyl]methyl]phenyl]methanone with MolForge

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Related Compounds

2-tert-butyl-6-[[3-[[3-tert-butyl-2-hydroxy-5-(trifluoromethyl)phenyl]methylideneamino]phenyl]iminomethyl]-4-(trifluoromethyl)phenol
CID 137082080
2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]benzaldehyde
CID 135980172
2-tert-butyl-6-[[3-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methylideneamino]phenyl]iminomethyl]-4-methylphenol
CID 137162019
2,4-ditert-butyl-6-[(2-methylphenyl)iminomethyl]phenol
CID 135980173
chromium;2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]phenyl]iminomethyl]phenol;ethane
CID 155737356
2-tert-butyl-6-[[3-[(3-tert-butyl-2-hydroxy-5-trimethylsilylphenyl)methylideneamino]phenyl]iminomethyl]-4-trimethylsilylphenol;cobalt(2+);diacetate
CID 173034032
(2S)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-3-phenylpropanoic acid
CID 136740415
N-[3-[(5-benzyl-2-hydroxy-3-nitrophenyl)methylideneamino]phenyl]-4-tert-butylbenzamide
CID 3916026
2,4-ditert-butyl-6-[(2-sulfanylphenyl)iminomethyl]phenol;titanium
CID 160643890
2-[2-[benzyl(methyl)amino]ethyl-methylamino]-N-[(E)-(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]acetamide
CID 135896334
(4-tert-butylphenyl)-(3,5-ditert-butyl-2-hydroxyphenyl)methanone
CID 102497436
2,4-ditert-butyl-6-[[2-[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]phenoxy]phenyl]iminomethyl]phenol
CID 137211461

Frequently Asked Questions

What is the IUPAC name of [3-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]phenyl]-[4-[[3-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]phenyl]methyl]phenyl]methanone?
The IUPAC name of [3-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]phenyl]-[4-[[3-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]phenyl]methyl]phenyl]methanone (CID 136865309) is [3-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]phenyl]-[4-[[3-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]phenyl]methyl]phenyl]methanone.
What is the SMILES notation for [3-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]phenyl]-[4-[[3-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]phenyl]methyl]phenyl]methanone?
The canonical SMILES for [3-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]phenyl]-[4-[[3-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]phenyl]methyl]phenyl]methanone is CC(C)(C)c1cc(/C=N/c2cccc(Cc3ccc(C(=O)c4cccc(/N=C/c5cc(C(C)(C)C)cc(C(C)(C)C)c5O)c4)cc3)c2)c(O)c(C(C)(C)C)c1.
What is the InChIKey of [3-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]phenyl]-[4-[[3-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]phenyl]methyl]phenyl]methanone?
The InChIKey is BADFAYJFVIKWSU-VFVBDABASA-N. The full InChI is InChI=1S/C50H58N2O3/c1-47(2,3)38-25-36(45(54)42(28-38)49(7,8)9)30-51-40-17-13-15-33(24-40)23-32-19-21-34(22-20-32)44(53)35-16-14-18-41(27-35)52-31-37-26-39(48(4,5)6)29-43(46(37)55)50(10,11)12/h13-22,24-31,54-55H,23H2,1-12H3/b51-30+,52-31+.
What are the key properties of [3-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]phenyl]-[4-[[3-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]phenyl]methyl]phenyl]methanone?
[3-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]phenyl]-[4-[[3-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]phenyl]methyl]phenyl]methanone has a molecular weight of 735.03 g/mol, XLogP of 12.61, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]phenyl]-[4-[[3-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]phenyl]methyl]phenyl]methanone is sourced from PubChem (CID 136865309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).