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

C24H36O6Ti+4 — CID 22834011

IUPACethyloxidanium;bis([(Z)-3-hydroxy-1-phenylbut-2-enylidene]oxidanium);titanium
SMILESCC[OH2+].CC[OH2+].[H]/[O+]=C(\C=C(\C)O)c1ccccc1.[H]/[O+]=C(\C=C(\C)O)c1ccccc1.[Ti]
InChIInChI=1S/2C10H10O2.2C2H6O.Ti/c2*1-8(11)7-10(12)9-5-3-2-4-6-9;2*1-2-3;/h2*2-7,11H,1H3;2*3H,2H2,1H3;/p+4/b2*8-7-;;;
InChIKeyFRDMMBWKJZHIQW-KKUWAICFSA-R
MW468.41 g/mol
LogP3.54
Rot. Bonds4

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

ethyloxidanium;bis([(Z)-3-hydroxy-1-phenylbut-2-enylidene]oxidanium);titanium (PubChem CID 22834011) has the molecular formula C24H36O6Ti+4 and a molecular weight of 468.41 g/mol. Its IUPAC name is ethyloxidanium;bis([(Z)-3-hydroxy-1-phenylbut-2-enylidene]oxidanium);titanium.

Molecular Properties

Compound Nameethyloxidanium;bis([(Z)-3-hydroxy-1-phenylbut-2-enylidene]oxidanium);titanium
PubChem CID22834011
Molecular FormulaC24H36O6Ti+4
Molecular Weight468.41 g/mol
Exact Mass468.20
IUPAC Nameethyloxidanium;bis([(Z)-3-hydroxy-1-phenylbut-2-enylidene]oxidanium);titanium
SMILESCC[OH2+].CC[OH2+].[H]/[O+]=C(\C=C(\C)O)c1ccccc1.[H]/[O+]=C(\C=C(\C)O)c1ccccc1.[Ti]
InChIInChI=1S/2C10H10O2.2C2H6O.Ti/c2*1-8(11)7-10(12)9-5-3-2-4-6-9;2*1-2-3;/h2*2-7,11H,1H3;2*3H,2H2,1H3;/p+4/b2*8-7-;;;
InChIKeyFRDMMBWKJZHIQW-KKUWAICFSA-R
XLogP3.54
TPSA129.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.41
LogP ≤ 53.54
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'}

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Related Compounds

bis([(Z)-3-hydroxy-1-phenylbut-2-enylidene]oxidanium);bis(thiophen-2-ylmethyloxidanium);titanium
CID 22834249
bis([(Z)-3-hydroxy-1-phenylbut-2-enylidene]oxidanium);bis(2-pyridin-2-ylethyloxidanium);titanium
CID 22834057
bis([(Z)-1-(4-bromophenyl)-3-hydroxybut-2-enylidene]oxidanium);titanium
CID 22834292
[(2Z,12Z)-3,12-dihydroxy-14-oxoniumylidene-1,14-diphenyltetradeca-2,12-dienylidene]oxidanium;titanium
CID 22834021
hafnium;tris([(Z)-3-hydroxy-1,3-diphenylprop-2-enylidene]oxidanium)
CID 22834135
bis((4-oxoniumylidene-4-phenylbutan-2-ylidene)oxidanium);oxovanadium
CID 5165107
3-hydroxy-1-phenylbut-2-en-1-one;bis((E)-3-hydroxy-1-phenylbut-2-en-1-one);iron
CID 135504737
[chloro(phenyl)methylidene]oxidanium
CID 134973478
5-methylhepta-3,5-dien-3-ylbenzene
CID 123274191
5-bromo-4-phenylpent-3-en-2-one
CID 54089835
[(E)-but-2-en-2-yl]benzene;ethane;propane
CID 144534728
nickel;bis((1-phenyl-3-phenyliminobutylidene)oxidanium)
CID 5181668

Frequently Asked Questions

What is the IUPAC name of ethyloxidanium;bis([(Z)-3-hydroxy-1-phenylbut-2-enylidene]oxidanium);titanium?
The IUPAC name of ethyloxidanium;bis([(Z)-3-hydroxy-1-phenylbut-2-enylidene]oxidanium);titanium (CID 22834011) is ethyloxidanium;bis([(Z)-3-hydroxy-1-phenylbut-2-enylidene]oxidanium);titanium.
What is the SMILES notation for ethyloxidanium;bis([(Z)-3-hydroxy-1-phenylbut-2-enylidene]oxidanium);titanium?
The canonical SMILES for ethyloxidanium;bis([(Z)-3-hydroxy-1-phenylbut-2-enylidene]oxidanium);titanium is CC[OH2+].CC[OH2+].[H]/[O+]=C(\C=C(\C)O)c1ccccc1.[H]/[O+]=C(\C=C(\C)O)c1ccccc1.[Ti].
What is the InChIKey of ethyloxidanium;bis([(Z)-3-hydroxy-1-phenylbut-2-enylidene]oxidanium);titanium?
The InChIKey is FRDMMBWKJZHIQW-KKUWAICFSA-R. The full InChI is InChI=1S/2C10H10O2.2C2H6O.Ti/c2*1-8(11)7-10(12)9-5-3-2-4-6-9;2*1-2-3;/h2*2-7,11H,1H3;2*3H,2H2,1H3;/p+4/b2*8-7-;;;.
What are the key properties of ethyloxidanium;bis([(Z)-3-hydroxy-1-phenylbut-2-enylidene]oxidanium);titanium?
ethyloxidanium;bis([(Z)-3-hydroxy-1-phenylbut-2-enylidene]oxidanium);titanium has a molecular weight of 468.41 g/mol, XLogP of 3.54, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyloxidanium;bis([(Z)-3-hydroxy-1-phenylbut-2-enylidene]oxidanium);titanium is sourced from PubChem (CID 22834011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).