2,4-ditert-butyl-6-[[2-[(3,5-dichloro-2-hydroxyphenyl)methyl-methylamino]phenyl]iminomethyl]phenol;methanidylbenzene;titanium

C43H48Cl2N2O2Ti-2 — CID 140691854

IUPAC2,4-ditert-butyl-6-[[2-[(3,5-dichloro-2-hydroxyphenyl)methyl-methylamino]phenyl]iminomethyl]phenol;methanidylbenzene;titanium
SMILESCN(Cc1cc(Cl)cc(Cl)c1O)c1ccccc1/N=C/c1cc(C(C)(C)C)cc(C(C)(C)C)c1O.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[Ti]
InChIInChI=1S/C29H34Cl2N2O2.2C7H7.Ti/c1-28(2,3)20-12-18(26(34)22(14-20)29(4,5)6)16-32-24-10-8-9-11-25(24)33(7)17-19-13-21(30)15-23(31)27(19)35;2*1-7-5-3-2-4-6-7;/h8-16,34-35H,17H2,1-7H3;2*2-6H,1H2;/q;2*-1;/b32-16+;;;
InChIKeyJXBKTHLCWMQPPL-QCPYNQIGSA-N
MW743.64 g/mol
LogP12.12
Rot. Bonds5

About 2,4-ditert-butyl-6-[[2-[(3,5-dichloro-2-hydroxyphenyl)methyl-methylamino]phenyl]iminomethyl]phenol;methanidylbenzene;titanium

2,4-ditert-butyl-6-[[2-[(3,5-dichloro-2-hydroxyphenyl)methyl-methylamino]phenyl]iminomethyl]phenol;methanidylbenzene;titanium (PubChem CID 140691854) has the molecular formula C43H48Cl2N2O2Ti-2 and a molecular weight of 743.64 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-[[2-[(3,5-dichloro-2-hydroxyphenyl)methyl-methylamino]phenyl]iminomethyl]phenol;methanidylbenzene;titanium.

Molecular Properties

Compound Name2,4-ditert-butyl-6-[[2-[(3,5-dichloro-2-hydroxyphenyl)methyl-methylamino]phenyl]iminomethyl]phenol;methanidylbenzene;titanium
PubChem CID140691854
Molecular FormulaC43H48Cl2N2O2Ti-2
Molecular Weight743.64 g/mol
Exact Mass742.26
IUPAC Name2,4-ditert-butyl-6-[[2-[(3,5-dichloro-2-hydroxyphenyl)methyl-methylamino]phenyl]iminomethyl]phenol;methanidylbenzene;titanium
SMILESCN(Cc1cc(Cl)cc(Cl)c1O)c1ccccc1/N=C/c1cc(C(C)(C)C)cc(C(C)(C)C)c1O.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[Ti]
InChIInChI=1S/C29H34Cl2N2O2.2C7H7.Ti/c1-28(2,3)20-12-18(26(34)22(14-20)29(4,5)6)16-32-24-10-8-9-11-25(24)33(7)17-19-13-21(30)15-23(31)27(19)35;2*1-7-5-3-2-4-6-7;/h8-16,34-35H,17H2,1-7H3;2*2-6H,1H2;/q;2*-1;/b32-16+;;;
InChIKeyJXBKTHLCWMQPPL-QCPYNQIGSA-N
XLogP12.12
TPSA56.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.64
LogP ≤ 512.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-N-methylanilino]methyl]phenol;hafnium;methanidylbenzene
CID 140691855
chromium;2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]phenyl]iminomethyl]phenol;ethane
CID 155737356
2,4-ditert-butyl-6-[(2-sulfanylphenyl)iminomethyl]phenol;titanium
CID 160643890
2-(1-adamantyl)-6-[[2-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-N-methylanilino]methyl]-4-methylphenol
CID 136961993
2,4-ditert-butyl-6-[[2-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]ethyl-methylamino]methyl]phenol
CID 137124059
2,4-ditert-butyl-6-[(2-methylphenyl)iminomethyl]phenol
CID 135980173
CID 162278985
CID 162278985
2,4-ditert-butyl-6-[[2-[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]phenoxy]phenyl]iminomethyl]phenol
CID 137211461
2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]benzaldehyde
CID 135980172
2,4-ditert-butyl-6-[(2-methylphenyl)iminomethyl]phenol;ethane;toluene
CID 143795526
2,4-ditert-butyl-6-[[2-(2,6-dimethylphenoxy)phenyl]iminomethyl]phenol;2,4-ditert-butyl-6-[[2-(N-methylanilino)phenyl]iminomethyl]phenol
CID 137057879
2,4-ditert-butyl-6-[(2-phenylsulfanylphenyl)iminomethyl]phenol;trichlorotitanium
CID 135475785

Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-6-[[2-[(3,5-dichloro-2-hydroxyphenyl)methyl-methylamino]phenyl]iminomethyl]phenol;methanidylbenzene;titanium?
The IUPAC name of 2,4-ditert-butyl-6-[[2-[(3,5-dichloro-2-hydroxyphenyl)methyl-methylamino]phenyl]iminomethyl]phenol;methanidylbenzene;titanium (CID 140691854) is 2,4-ditert-butyl-6-[[2-[(3,5-dichloro-2-hydroxyphenyl)methyl-methylamino]phenyl]iminomethyl]phenol;methanidylbenzene;titanium.
What is the SMILES notation for 2,4-ditert-butyl-6-[[2-[(3,5-dichloro-2-hydroxyphenyl)methyl-methylamino]phenyl]iminomethyl]phenol;methanidylbenzene;titanium?
The canonical SMILES for 2,4-ditert-butyl-6-[[2-[(3,5-dichloro-2-hydroxyphenyl)methyl-methylamino]phenyl]iminomethyl]phenol;methanidylbenzene;titanium is CN(Cc1cc(Cl)cc(Cl)c1O)c1ccccc1/N=C/c1cc(C(C)(C)C)cc(C(C)(C)C)c1O.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[Ti].
What is the InChIKey of 2,4-ditert-butyl-6-[[2-[(3,5-dichloro-2-hydroxyphenyl)methyl-methylamino]phenyl]iminomethyl]phenol;methanidylbenzene;titanium?
The InChIKey is JXBKTHLCWMQPPL-QCPYNQIGSA-N. The full InChI is InChI=1S/C29H34Cl2N2O2.2C7H7.Ti/c1-28(2,3)20-12-18(26(34)22(14-20)29(4,5)6)16-32-24-10-8-9-11-25(24)33(7)17-19-13-21(30)15-23(31)27(19)35;2*1-7-5-3-2-4-6-7;/h8-16,34-35H,17H2,1-7H3;2*2-6H,1H2;/q;2*-1;/b32-16+;;;.
What are the key properties of 2,4-ditert-butyl-6-[[2-[(3,5-dichloro-2-hydroxyphenyl)methyl-methylamino]phenyl]iminomethyl]phenol;methanidylbenzene;titanium?
2,4-ditert-butyl-6-[[2-[(3,5-dichloro-2-hydroxyphenyl)methyl-methylamino]phenyl]iminomethyl]phenol;methanidylbenzene;titanium has a molecular weight of 743.64 g/mol, XLogP of 12.12, 5 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-[[2-[(3,5-dichloro-2-hydroxyphenyl)methyl-methylamino]phenyl]iminomethyl]phenol;methanidylbenzene;titanium is sourced from PubChem (CID 140691854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).