bis([(Z)-3-hydroxy-1-phenylbut-2-enylidene]oxidanium);bis(2-pyridin-2-ylethyloxidanium);titanium

C34H42N2O6Ti+4 — CID 22834057

IUPACbis([(Z)-3-hydroxy-1-phenylbut-2-enylidene]oxidanium);bis(2-pyridin-2-ylethyloxidanium);titanium
SMILES[H]/[O+]=C(\C=C(\C)O)c1ccccc1.[H]/[O+]=C(\C=C(\C)O)c1ccccc1.[OH2+]CCc1ccccn1.[OH2+]CCc1ccccn1.[Ti]
InChIInChI=1S/2C10H10O2.2C7H9NO.Ti/c2*1-8(11)7-10(12)9-5-3-2-4-6-9;2*9-6-4-7-3-1-2-5-8-7;/h2*2-7,11H,1H3;2*1-3,5,9H,4,6H2;/p+4/b2*8-7-;;;
InChIKeyXYAIDYRWEKNPQI-KKUWAICFSA-R
MW622.59 g/mol
LogP4.78
Rot. Bonds8

About bis([(Z)-3-hydroxy-1-phenylbut-2-enylidene]oxidanium);bis(2-pyridin-2-ylethyloxidanium);titanium

bis([(Z)-3-hydroxy-1-phenylbut-2-enylidene]oxidanium);bis(2-pyridin-2-ylethyloxidanium);titanium (PubChem CID 22834057) has the molecular formula C34H42N2O6Ti+4 and a molecular weight of 622.59 g/mol. Its IUPAC name is bis([(Z)-3-hydroxy-1-phenylbut-2-enylidene]oxidanium);bis(2-pyridin-2-ylethyloxidanium);titanium.

Molecular Properties

Compound Namebis([(Z)-3-hydroxy-1-phenylbut-2-enylidene]oxidanium);bis(2-pyridin-2-ylethyloxidanium);titanium
PubChem CID22834057
Molecular FormulaC34H42N2O6Ti+4
Molecular Weight622.59 g/mol
Exact Mass622.25
IUPAC Namebis([(Z)-3-hydroxy-1-phenylbut-2-enylidene]oxidanium);bis(2-pyridin-2-ylethyloxidanium);titanium
SMILES[H]/[O+]=C(\C=C(\C)O)c1ccccc1.[H]/[O+]=C(\C=C(\C)O)c1ccccc1.[OH2+]CCc1ccccn1.[OH2+]CCc1ccccn1.[Ti]
InChIInChI=1S/2C10H10O2.2C7H9NO.Ti/c2*1-8(11)7-10(12)9-5-3-2-4-6-9;2*9-6-4-7-3-1-2-5-8-7;/h2*2-7,11H,1H3;2*1-3,5,9H,4,6H2;/p+4/b2*8-7-;;;
InChIKeyXYAIDYRWEKNPQI-KKUWAICFSA-R
XLogP4.78
TPSA154.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.59
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

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Frequently Asked Questions

What is the IUPAC name of bis([(Z)-3-hydroxy-1-phenylbut-2-enylidene]oxidanium);bis(2-pyridin-2-ylethyloxidanium);titanium?
The IUPAC name of bis([(Z)-3-hydroxy-1-phenylbut-2-enylidene]oxidanium);bis(2-pyridin-2-ylethyloxidanium);titanium (CID 22834057) is bis([(Z)-3-hydroxy-1-phenylbut-2-enylidene]oxidanium);bis(2-pyridin-2-ylethyloxidanium);titanium.
What is the SMILES notation for bis([(Z)-3-hydroxy-1-phenylbut-2-enylidene]oxidanium);bis(2-pyridin-2-ylethyloxidanium);titanium?
The canonical SMILES for bis([(Z)-3-hydroxy-1-phenylbut-2-enylidene]oxidanium);bis(2-pyridin-2-ylethyloxidanium);titanium is [H]/[O+]=C(\C=C(\C)O)c1ccccc1.[H]/[O+]=C(\C=C(\C)O)c1ccccc1.[OH2+]CCc1ccccn1.[OH2+]CCc1ccccn1.[Ti].
What is the InChIKey of bis([(Z)-3-hydroxy-1-phenylbut-2-enylidene]oxidanium);bis(2-pyridin-2-ylethyloxidanium);titanium?
The InChIKey is XYAIDYRWEKNPQI-KKUWAICFSA-R. The full InChI is InChI=1S/2C10H10O2.2C7H9NO.Ti/c2*1-8(11)7-10(12)9-5-3-2-4-6-9;2*9-6-4-7-3-1-2-5-8-7;/h2*2-7,11H,1H3;2*1-3,5,9H,4,6H2;/p+4/b2*8-7-;;;.
What are the key properties of bis([(Z)-3-hydroxy-1-phenylbut-2-enylidene]oxidanium);bis(2-pyridin-2-ylethyloxidanium);titanium?
bis([(Z)-3-hydroxy-1-phenylbut-2-enylidene]oxidanium);bis(2-pyridin-2-ylethyloxidanium);titanium has a molecular weight of 622.59 g/mol, XLogP of 4.78, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis([(Z)-3-hydroxy-1-phenylbut-2-enylidene]oxidanium);bis(2-pyridin-2-ylethyloxidanium);titanium is sourced from PubChem (CID 22834057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).