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

C30H36O6S2Ti+4 — CID 22834249

IUPACbis([(Z)-3-hydroxy-1-phenylbut-2-enylidene]oxidanium);bis(thiophen-2-ylmethyloxidanium);titanium
SMILES[H]/[O+]=C(\C=C(\C)O)c1ccccc1.[H]/[O+]=C(\C=C(\C)O)c1ccccc1.[OH2+]Cc1cccs1.[OH2+]Cc1cccs1.[Ti]
InChIInChI=1S/2C10H10O2.2C5H6OS.Ti/c2*1-8(11)7-10(12)9-5-3-2-4-6-9;2*6-4-5-2-1-3-7-5;/h2*2-7,11H,1H3;2*1-3,6H,4H2;/p+4/b2*8-7-;;;
InChIKeyXKMVEQQNJWZXCJ-KKUWAICFSA-R
MW604.61 g/mol
LogP6.03
Rot. Bonds6

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

bis([(Z)-3-hydroxy-1-phenylbut-2-enylidene]oxidanium);bis(thiophen-2-ylmethyloxidanium);titanium (PubChem CID 22834249) has the molecular formula C30H36O6S2Ti+4 and a molecular weight of 604.61 g/mol. Its IUPAC name is bis([(Z)-3-hydroxy-1-phenylbut-2-enylidene]oxidanium);bis(thiophen-2-ylmethyloxidanium);titanium.

Molecular Properties

Compound Namebis([(Z)-3-hydroxy-1-phenylbut-2-enylidene]oxidanium);bis(thiophen-2-ylmethyloxidanium);titanium
PubChem CID22834249
Molecular FormulaC30H36O6S2Ti+4
Molecular Weight604.61 g/mol
Exact Mass604.14
IUPAC Namebis([(Z)-3-hydroxy-1-phenylbut-2-enylidene]oxidanium);bis(thiophen-2-ylmethyloxidanium);titanium
SMILES[H]/[O+]=C(\C=C(\C)O)c1ccccc1.[H]/[O+]=C(\C=C(\C)O)c1ccccc1.[OH2+]Cc1cccs1.[OH2+]Cc1cccs1.[Ti]
InChIInChI=1S/2C10H10O2.2C5H6OS.Ti/c2*1-8(11)7-10(12)9-5-3-2-4-6-9;2*6-4-5-2-1-3-7-5;/h2*2-7,11H,1H3;2*1-3,6H,4H2;/p+4/b2*8-7-;;;
InChIKeyXKMVEQQNJWZXCJ-KKUWAICFSA-R
XLogP6.03
TPSA129.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.61
LogP ≤ 56.03
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(thiophen-2-ylmethyloxidanium);titanium?
The IUPAC name of bis([(Z)-3-hydroxy-1-phenylbut-2-enylidene]oxidanium);bis(thiophen-2-ylmethyloxidanium);titanium (CID 22834249) is bis([(Z)-3-hydroxy-1-phenylbut-2-enylidene]oxidanium);bis(thiophen-2-ylmethyloxidanium);titanium.
What is the SMILES notation for bis([(Z)-3-hydroxy-1-phenylbut-2-enylidene]oxidanium);bis(thiophen-2-ylmethyloxidanium);titanium?
The canonical SMILES for bis([(Z)-3-hydroxy-1-phenylbut-2-enylidene]oxidanium);bis(thiophen-2-ylmethyloxidanium);titanium is [H]/[O+]=C(\C=C(\C)O)c1ccccc1.[H]/[O+]=C(\C=C(\C)O)c1ccccc1.[OH2+]Cc1cccs1.[OH2+]Cc1cccs1.[Ti].
What is the InChIKey of bis([(Z)-3-hydroxy-1-phenylbut-2-enylidene]oxidanium);bis(thiophen-2-ylmethyloxidanium);titanium?
The InChIKey is XKMVEQQNJWZXCJ-KKUWAICFSA-R. The full InChI is InChI=1S/2C10H10O2.2C5H6OS.Ti/c2*1-8(11)7-10(12)9-5-3-2-4-6-9;2*6-4-5-2-1-3-7-5;/h2*2-7,11H,1H3;2*1-3,6H,4H2;/p+4/b2*8-7-;;;.
What are the key properties of bis([(Z)-3-hydroxy-1-phenylbut-2-enylidene]oxidanium);bis(thiophen-2-ylmethyloxidanium);titanium?
bis([(Z)-3-hydroxy-1-phenylbut-2-enylidene]oxidanium);bis(thiophen-2-ylmethyloxidanium);titanium has a molecular weight of 604.61 g/mol, XLogP of 6.03, 6 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(thiophen-2-ylmethyloxidanium);titanium is sourced from PubChem (CID 22834249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).