oxolane;bis(2-(pyrrol-1-id-2-ylmethyliminomethyl)phenolate);titanium(4+)

C28H28N4O3Ti — CID 139107524

IUPACoxolane;bis(2-(pyrrol-1-id-2-ylmethyliminomethyl)phenolate);titanium(4+)
SMILESC1CCOC1.[O-]c1ccccc1/C=N/Cc1ccc[n-]1.[O-]c1ccccc1C=NCc1ccc[n-]1.[Ti+4]
InChIInChI=1S/2C12H11N2O.C4H8O.Ti/c2*15-12-6-2-1-4-10(12)8-13-9-11-5-3-7-14-11;1-2-4-5-3-1;/h2*1-8H,9H2,(H,13,15);1-4H2;/q2*-1;;+4/p-2
InChIKeyFMMQGDHXRWYDFP-UHFFFAOYSA-L
MW516.42 g/mol
LogP3.47
Rot. Bonds6

About oxolane;bis(2-(pyrrol-1-id-2-ylmethyliminomethyl)phenolate);titanium(4+)

oxolane;bis(2-(pyrrol-1-id-2-ylmethyliminomethyl)phenolate);titanium(4+) (PubChem CID 139107524) has the molecular formula C28H28N4O3Ti and a molecular weight of 516.42 g/mol. Its IUPAC name is oxolane;bis(2-(pyrrol-1-id-2-ylmethyliminomethyl)phenolate);titanium(4+).

Molecular Properties

Compound Nameoxolane;bis(2-(pyrrol-1-id-2-ylmethyliminomethyl)phenolate);titanium(4+)
PubChem CID139107524
Molecular FormulaC28H28N4O3Ti
Molecular Weight516.42 g/mol
Exact Mass516.16
IUPAC Nameoxolane;bis(2-(pyrrol-1-id-2-ylmethyliminomethyl)phenolate);titanium(4+)
SMILESC1CCOC1.[O-]c1ccccc1/C=N/Cc1ccc[n-]1.[O-]c1ccccc1C=NCc1ccc[n-]1.[Ti+4]
InChIInChI=1S/2C12H11N2O.C4H8O.Ti/c2*15-12-6-2-1-4-10(12)8-13-9-11-5-3-7-14-11;1-2-4-5-3-1;/h2*1-8H,9H2,(H,13,15);1-4H2;/q2*-1;;+4/p-2
InChIKeyFMMQGDHXRWYDFP-UHFFFAOYSA-L
XLogP3.47
TPSA108.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.42
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze oxolane;bis(2-(pyrrol-1-id-2-ylmethyliminomethyl)phenolate);titanium(4+) 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

Bis(2-[2-[bis[2-[(2-oxidophenyl)methylideneamino]ethyl]amino]ethyliminomethyl]phenolate);iron(3+);tetrakis(oxygen(2-));bis(pyridine);uranium
CID 139052350
Dicopper bis(2-methoxy-6-[2-(pyrrol-1-id-2-ylmethylideneamino)ethyliminomethyl]phenolate)
CID 139128208
Tetrapotassium;bis(1,4,7,10,13,16-hexaoxacyclooctadecane);neptunium;tetrakis(2-[2-[(2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate);octakis(oxygen(2-));bis(pyridine)
CID 139158757
zinc [(2-hydroxyphenyl)-pyridin-2-ylmethyl]-[2-[(R)-(2-hydroxyphenyl)-pyridin-2-ylmethyl]azanidylethyl]azanide
CID 145259802
7-[2-[2-(6,8-Diaza-7-phosphatricyclo[6.3.0.02,6]undeca-1(11),2,4,9-tetraen-7-yloxy)-5-ethenylphenyl]-4-ethenylphenoxy]-6,8-diaza-7-phosphatricyclo[6.3.0.02,6]undeca-1(11),2,4,9-tetraene
CID 168084709
Gold;2-[3-(5-pyridin-2-ylpyrrol-1-id-2-yl)benzene-2-id-1-yl]phenol
CID 172491803
2-[2-[Bis[2-[(2-oxidophenyl)methylideneamino]ethyl]amino]ethyliminomethyl]phenolate;bis(pyridine);uranium(4+);iodide
CID 139052351
Bis[o-[N-(2-pyridylmethyl)formimidoyl]phenolato]nickel
CID 170905298

Frequently Asked Questions

What is the IUPAC name of oxolane;bis(2-(pyrrol-1-id-2-ylmethyliminomethyl)phenolate);titanium(4+)?
The IUPAC name of oxolane;bis(2-(pyrrol-1-id-2-ylmethyliminomethyl)phenolate);titanium(4+) (CID 139107524) is oxolane;bis(2-(pyrrol-1-id-2-ylmethyliminomethyl)phenolate);titanium(4+).
What is the SMILES notation for oxolane;bis(2-(pyrrol-1-id-2-ylmethyliminomethyl)phenolate);titanium(4+)?
The canonical SMILES for oxolane;bis(2-(pyrrol-1-id-2-ylmethyliminomethyl)phenolate);titanium(4+) is C1CCOC1.[O-]c1ccccc1/C=N/Cc1ccc[n-]1.[O-]c1ccccc1C=NCc1ccc[n-]1.[Ti+4].
What is the InChIKey of oxolane;bis(2-(pyrrol-1-id-2-ylmethyliminomethyl)phenolate);titanium(4+)?
The InChIKey is FMMQGDHXRWYDFP-UHFFFAOYSA-L. The full InChI is InChI=1S/2C12H11N2O.C4H8O.Ti/c2*15-12-6-2-1-4-10(12)8-13-9-11-5-3-7-14-11;1-2-4-5-3-1;/h2*1-8H,9H2,(H,13,15);1-4H2;/q2*-1;;+4/p-2.
What are the key properties of oxolane;bis(2-(pyrrol-1-id-2-ylmethyliminomethyl)phenolate);titanium(4+)?
oxolane;bis(2-(pyrrol-1-id-2-ylmethyliminomethyl)phenolate);titanium(4+) has a molecular weight of 516.42 g/mol, XLogP of 3.47, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for oxolane;bis(2-(pyrrol-1-id-2-ylmethyliminomethyl)phenolate);titanium(4+) is sourced from PubChem (CID 139107524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).