2-(1-adamantyl)-6-[[2-(2-methoxyphenyl)phenyl]iminomethyl]-4-methylphenol;trichlorotitanium

C31H33Cl3NO2Ti — CID 139252637

IUPAC2-(1-adamantyl)-6-[[2-(2-methoxyphenyl)phenyl]iminomethyl]-4-methylphenol;trichlorotitanium
SMILESCOc1ccccc1-c1ccccc1/N=C/c1cc(C)cc(C23CC4CC(CC(C4)C2)C3)c1O.Cl[Ti](Cl)Cl
InChIInChI=1S/C31H33NO2.3ClH.Ti/c1-20-11-24(19-32-28-9-5-3-7-25(28)26-8-4-6-10-29(26)34-2)30(33)27(12-20)31-16-21-13-22(17-31)15-23(14-21)18-31;;;;/h3-12,19,21-23,33H,13-18H2,1-2H3;3*1H;/q;;;;+3/p-3/b32-19+;;;;
InChIKeyHYVNINRLIDMQDB-FYTFDOFUSA-K
MW605.84 g/mol
LogP9.66
Rot. Bonds5

About 2-(1-adamantyl)-6-[[2-(2-methoxyphenyl)phenyl]iminomethyl]-4-methylphenol;trichlorotitanium

2-(1-adamantyl)-6-[[2-(2-methoxyphenyl)phenyl]iminomethyl]-4-methylphenol;trichlorotitanium (PubChem CID 139252637) has the molecular formula C31H33Cl3NO2Ti and a molecular weight of 605.84 g/mol. Its IUPAC name is 2-(1-adamantyl)-6-[[2-(2-methoxyphenyl)phenyl]iminomethyl]-4-methylphenol;trichlorotitanium.

Molecular Properties

Compound Name2-(1-adamantyl)-6-[[2-(2-methoxyphenyl)phenyl]iminomethyl]-4-methylphenol;trichlorotitanium
PubChem CID139252637
Molecular FormulaC31H33Cl3NO2Ti
Molecular Weight605.84 g/mol
Exact Mass604.11
IUPAC Name2-(1-adamantyl)-6-[[2-(2-methoxyphenyl)phenyl]iminomethyl]-4-methylphenol;trichlorotitanium
SMILESCOc1ccccc1-c1ccccc1/N=C/c1cc(C)cc(C23CC4CC(CC(C4)C2)C3)c1O.Cl[Ti](Cl)Cl
InChIInChI=1S/C31H33NO2.3ClH.Ti/c1-20-11-24(19-32-28-9-5-3-7-25(28)26-8-4-6-10-29(26)34-2)30(33)27(12-20)31-16-21-13-22(17-31)15-23(14-21)18-31;;;;/h3-12,19,21-23,33H,13-18H2,1-2H3;3*1H;/q;;;;+3/p-3/b32-19+;;;;
InChIKeyHYVNINRLIDMQDB-FYTFDOFUSA-K
XLogP9.66
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.84
LogP ≤ 59.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(1-adamantyl)-6-[[2-fluoro-6-(2-methoxy-4,6-dimethylphenyl)phenyl]iminomethyl]-4-methylphenol
CID 157374442
2-(1-adamantyl)-6-[[2-(2-ethoxyphenyl)phenyl]iminomethyl]-4-methylphenol;2-[tert-butyl(diphenyl)silyl]-6-[[2-(2-methoxyphenyl)phenyl]iminomethyl]phenol;2-tert-butyl-6-[[2-(2-methoxy-5-methylphenyl)phenyl]iminomethyl]phenol;2-[[2-(2-methoxyphenyl)phenyl]iminomethyl]-4-methyl-6-tri(propan-2-yl)silylphenol;2-[[2-(2-methoxyphenyl)phenyl]iminomethyl]-6-phenylphenol;titanium;tetrakis(trichlorotitanium)
CID 161079682
2-(1-adamantyl)-4-methyl-6-[(phenylhydrazinylidene)methyl]phenol
CID 169383181
2-(1-adamantyl)-6-[[2-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-N-methylanilino]methyl]-4-methylphenol
CID 136961993
2,6-bis(1-adamantyl)-4-methylphenol
CID 4686402
2-[[2-(2-methoxyphenyl)phenyl]iminomethyl]-6-propan-2-ylphenol
CID 136706319
2-(1-adamantyl)-4-tert-butyl-6-[[2-(2-ethoxyphenyl)-6-fluorophenyl]iminomethyl]phenol
CID 153236949
(1R,2S)-1-[[3-(1-adamantyl)-2-hydroxy-5-methylphenyl]methylideneamino]-2,3-dihydro-1H-inden-2-ol;chromium;hexafluoroantimony(1-)
CID 135405331
2-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)-4-phenyl-6-[[2-[3-(2-phenylpropan-2-yl)phenyl]phenyl]iminomethyl]phenol
CID 144691029
2-(1-adamantyl)-6-[3-[3-(1-adamantyl)-2-hydroxy-5-methylphenyl]phenyl]-4-methylphenol
CID 102159811
2-[[2-[2-(dimethylamino)phenyl]phenyl]iminomethyl]-4-methyl-6-(2-phenylpropan-2-yl)phenol;2-[[2-(2-methoxyethyl)phenyl]iminomethyl]-4-methyl-6-(2-phenylpropan-2-yl)phenol;2-[2-(2-methoxyphenyl)ethyliminomethyl]-4-methyl-6-(2-phenylpropan-2-yl)phenol;tris(trichlorotitanium)
CID 159446698
1-[3-(1-adamantyl)-2-methoxy-5-methylphenyl]adamantane
CID 168737597

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-6-[[2-(2-methoxyphenyl)phenyl]iminomethyl]-4-methylphenol;trichlorotitanium?
The IUPAC name of 2-(1-adamantyl)-6-[[2-(2-methoxyphenyl)phenyl]iminomethyl]-4-methylphenol;trichlorotitanium (CID 139252637) is 2-(1-adamantyl)-6-[[2-(2-methoxyphenyl)phenyl]iminomethyl]-4-methylphenol;trichlorotitanium.
What is the SMILES notation for 2-(1-adamantyl)-6-[[2-(2-methoxyphenyl)phenyl]iminomethyl]-4-methylphenol;trichlorotitanium?
The canonical SMILES for 2-(1-adamantyl)-6-[[2-(2-methoxyphenyl)phenyl]iminomethyl]-4-methylphenol;trichlorotitanium is COc1ccccc1-c1ccccc1/N=C/c1cc(C)cc(C23CC4CC(CC(C4)C2)C3)c1O.Cl[Ti](Cl)Cl.
What is the InChIKey of 2-(1-adamantyl)-6-[[2-(2-methoxyphenyl)phenyl]iminomethyl]-4-methylphenol;trichlorotitanium?
The InChIKey is HYVNINRLIDMQDB-FYTFDOFUSA-K. The full InChI is InChI=1S/C31H33NO2.3ClH.Ti/c1-20-11-24(19-32-28-9-5-3-7-25(28)26-8-4-6-10-29(26)34-2)30(33)27(12-20)31-16-21-13-22(17-31)15-23(14-21)18-31;;;;/h3-12,19,21-23,33H,13-18H2,1-2H3;3*1H;/q;;;;+3/p-3/b32-19+;;;;.
What are the key properties of 2-(1-adamantyl)-6-[[2-(2-methoxyphenyl)phenyl]iminomethyl]-4-methylphenol;trichlorotitanium?
2-(1-adamantyl)-6-[[2-(2-methoxyphenyl)phenyl]iminomethyl]-4-methylphenol;trichlorotitanium has a molecular weight of 605.84 g/mol, XLogP of 9.66, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-6-[[2-(2-methoxyphenyl)phenyl]iminomethyl]-4-methylphenol;trichlorotitanium is sourced from PubChem (CID 139252637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).