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'}

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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).