bis([(Z)-1-(4-bromophenyl)-3-hydroxybut-2-enylidene]oxidanium);titanium

C20H20Br2O4Ti+2 — CID 22834292

IUPACbis([(Z)-1-(4-bromophenyl)-3-hydroxybut-2-enylidene]oxidanium);titanium
SMILES[H]/[O+]=C(\C=C(\C)O)c1ccc(Br)cc1.[H]/[O+]=C(\C=C(\C)O)c1ccc(Br)cc1.[Ti]
InChIInChI=1S/2C10H9BrO2.Ti/c2*1-7(12)6-10(13)8-2-4-9(11)5-3-8;/h2*2-6,12H,1H3;/p+2/b2*7-6-;
InChIKeyQDYXOHKTRMKKRF-SVDRMMRJSA-P
MW532.05 g/mol
LogP5.61
Rot. Bonds4

About bis([(Z)-1-(4-bromophenyl)-3-hydroxybut-2-enylidene]oxidanium);titanium

bis([(Z)-1-(4-bromophenyl)-3-hydroxybut-2-enylidene]oxidanium);titanium (PubChem CID 22834292) has the molecular formula C20H20Br2O4Ti+2 and a molecular weight of 532.05 g/mol. Its IUPAC name is bis([(Z)-1-(4-bromophenyl)-3-hydroxybut-2-enylidene]oxidanium);titanium.

Molecular Properties

Compound Namebis([(Z)-1-(4-bromophenyl)-3-hydroxybut-2-enylidene]oxidanium);titanium
PubChem CID22834292
Molecular FormulaC20H20Br2O4Ti+2
Molecular Weight532.05 g/mol
Exact Mass529.92
IUPAC Namebis([(Z)-1-(4-bromophenyl)-3-hydroxybut-2-enylidene]oxidanium);titanium
SMILES[H]/[O+]=C(\C=C(\C)O)c1ccc(Br)cc1.[H]/[O+]=C(\C=C(\C)O)c1ccc(Br)cc1.[Ti]
InChIInChI=1S/2C10H9BrO2.Ti/c2*1-7(12)6-10(13)8-2-4-9(11)5-3-8;/h2*2-6,12H,1H3;/p+2/b2*7-6-;
InChIKeyQDYXOHKTRMKKRF-SVDRMMRJSA-P
XLogP5.61
TPSA83.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.05
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze bis([(Z)-1-(4-bromophenyl)-3-hydroxybut-2-enylidene]oxidanium);titanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of bis([(Z)-1-(4-bromophenyl)-3-hydroxybut-2-enylidene]oxidanium);titanium?
The IUPAC name of bis([(Z)-1-(4-bromophenyl)-3-hydroxybut-2-enylidene]oxidanium);titanium (CID 22834292) is bis([(Z)-1-(4-bromophenyl)-3-hydroxybut-2-enylidene]oxidanium);titanium.
What is the SMILES notation for bis([(Z)-1-(4-bromophenyl)-3-hydroxybut-2-enylidene]oxidanium);titanium?
The canonical SMILES for bis([(Z)-1-(4-bromophenyl)-3-hydroxybut-2-enylidene]oxidanium);titanium is [H]/[O+]=C(\C=C(\C)O)c1ccc(Br)cc1.[H]/[O+]=C(\C=C(\C)O)c1ccc(Br)cc1.[Ti].
What is the InChIKey of bis([(Z)-1-(4-bromophenyl)-3-hydroxybut-2-enylidene]oxidanium);titanium?
The InChIKey is QDYXOHKTRMKKRF-SVDRMMRJSA-P. The full InChI is InChI=1S/2C10H9BrO2.Ti/c2*1-7(12)6-10(13)8-2-4-9(11)5-3-8;/h2*2-6,12H,1H3;/p+2/b2*7-6-;.
What are the key properties of bis([(Z)-1-(4-bromophenyl)-3-hydroxybut-2-enylidene]oxidanium);titanium?
bis([(Z)-1-(4-bromophenyl)-3-hydroxybut-2-enylidene]oxidanium);titanium has a molecular weight of 532.05 g/mol, XLogP of 5.61, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis([(Z)-1-(4-bromophenyl)-3-hydroxybut-2-enylidene]oxidanium);titanium is sourced from PubChem (CID 22834292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).