dichlorotitanium;2-phenyl-6-(pyrrol-1-yliminomethyl)phenol

C17H14Cl2N2OTi — CID 137158326

IUPACdichlorotitanium;2-phenyl-6-(pyrrol-1-yliminomethyl)phenol
SMILESCl[Ti]Cl.Oc1c(C=Nn2cccc2)cccc1-c1ccccc1
InChIInChI=1S/C17H14N2O.2ClH.Ti/c20-17-15(13-18-19-11-4-5-12-19)9-6-10-16(17)14-7-2-1-3-8-14;;;/h1-13,20H;2*1H;/q;;;+2/p-2
InChIKeyHONQAUZFKSRYIW-UHFFFAOYSA-L
MW381.09 g/mol
LogP5.12
Rot. Bonds3

About dichlorotitanium;2-phenyl-6-(pyrrol-1-yliminomethyl)phenol

dichlorotitanium;2-phenyl-6-(pyrrol-1-yliminomethyl)phenol (PubChem CID 137158326) has the molecular formula C17H14Cl2N2OTi and a molecular weight of 381.09 g/mol. Its IUPAC name is dichlorotitanium;2-phenyl-6-(pyrrol-1-yliminomethyl)phenol.

Molecular Properties

Compound Namedichlorotitanium;2-phenyl-6-(pyrrol-1-yliminomethyl)phenol
PubChem CID137158326
Molecular FormulaC17H14Cl2N2OTi
Molecular Weight381.09 g/mol
Exact Mass380.00
IUPAC Namedichlorotitanium;2-phenyl-6-(pyrrol-1-yliminomethyl)phenol
SMILESCl[Ti]Cl.Oc1c(C=Nn2cccc2)cccc1-c1ccccc1
InChIInChI=1S/C17H14N2O.2ClH.Ti/c20-17-15(13-18-19-11-4-5-12-19)9-6-10-16(17)14-7-2-1-3-8-14;;;/h1-13,20H;2*1H;/q;;;+2/p-2
InChIKeyHONQAUZFKSRYIW-UHFFFAOYSA-L
XLogP5.12
TPSA37.52 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.09
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze dichlorotitanium;2-phenyl-6-(pyrrol-1-yliminomethyl)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

1-{[(6-Oxocyclohexa-2,4-dien-1-ylidene)methyl]amino}pyridin-1-ium iodide
CID 135519980
2,6-Diisopropyl-4-(2-pyridin-3-yl-vinyl)-phenol
CID 14416585
2,6-diethyl-4-[(E)-2-pyridin-3-ylethenyl]phenol
CID 14771898
3-(3,5-Dimethyl-4-hydroxybenzylidene)anabaseine
CID 135869163
(6E)-6-[(1-pyridin-1-iumylamino)methylidene]-1-cyclohexa-2,4-dienone;iodide
CID 135519981
2,6-Bis(2,4,6-trimethylphenyl)phenol;tert-butylimino(2,2-dimethylpropylidene)tungsten;pyrrol-1-ide
CID 134953192
2-(Pyridin-1-ium-1-yliminomethyl)phenol
CID 2303118
N-salicylideneaminopyridinium iodide
CID 136087612
4-[(4-Hydroxy-3,5-dimethylphenyl)-pyridin-4-ylmethyl]-2,6-dimethylphenol
CID 86073238
2-tert-butyl-6-[[(1R,2R)-2-(pyridin-4-ylmethylideneamino)cyclohexyl]iminomethyl]phenol
CID 137294189
3-Phenyl-5-pyridin-3-ylphenol
CID 138972095
3-Methyl-2-(2-methyl-6-pyridin-3-ylphenyl)phenol
CID 146162139

Frequently Asked Questions

What is the IUPAC name of dichlorotitanium;2-phenyl-6-(pyrrol-1-yliminomethyl)phenol?
The IUPAC name of dichlorotitanium;2-phenyl-6-(pyrrol-1-yliminomethyl)phenol (CID 137158326) is dichlorotitanium;2-phenyl-6-(pyrrol-1-yliminomethyl)phenol.
What is the SMILES notation for dichlorotitanium;2-phenyl-6-(pyrrol-1-yliminomethyl)phenol?
The canonical SMILES for dichlorotitanium;2-phenyl-6-(pyrrol-1-yliminomethyl)phenol is Cl[Ti]Cl.Oc1c(C=Nn2cccc2)cccc1-c1ccccc1.
What is the InChIKey of dichlorotitanium;2-phenyl-6-(pyrrol-1-yliminomethyl)phenol?
The InChIKey is HONQAUZFKSRYIW-UHFFFAOYSA-L. The full InChI is InChI=1S/C17H14N2O.2ClH.Ti/c20-17-15(13-18-19-11-4-5-12-19)9-6-10-16(17)14-7-2-1-3-8-14;;;/h1-13,20H;2*1H;/q;;;+2/p-2.
What are the key properties of dichlorotitanium;2-phenyl-6-(pyrrol-1-yliminomethyl)phenol?
dichlorotitanium;2-phenyl-6-(pyrrol-1-yliminomethyl)phenol has a molecular weight of 381.09 g/mol, XLogP of 5.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dichlorotitanium;2-phenyl-6-(pyrrol-1-yliminomethyl)phenol is sourced from PubChem (CID 137158326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).