bis(2-hydroxy-2-oxo-1,1-diphenylethanolate);bis((Z)-3-oxo-1-phenylbut-1-en-1-olate);titanium

C48H40O10Ti-4 — CID 50937253

IUPACbis(2-hydroxy-2-oxo-1,1-diphenylethanolate);bis((Z)-3-oxo-1-phenylbut-1-en-1-olate);titanium
SMILESCC(=O)/C=C(\[O-])c1ccccc1.CC(=O)/C=C(\[O-])c1ccccc1.O=C(O)C([O-])(c1ccccc1)c1ccccc1.O=C(O)C([O-])(c1ccccc1)c1ccccc1.[Ti]
InChIInChI=1S/2C14H11O3.2C10H10O2.Ti/c2*15-13(16)14(17,11-7-3-1-4-8-11)12-9-5-2-6-10-12;2*1-8(11)7-10(12)9-5-3-2-4-6-9;/h2*1-10H,(H,15,16);2*2-7,12H,1H3;/q2*-1;;;/p-2/b;;2*10-7-;
InChIKeyXKOBRZGNUAQVDF-NQEQSCNVSA-L
MW824.71 g/mol
LogP4.70
Rot. Bonds10

About bis(2-hydroxy-2-oxo-1,1-diphenylethanolate);bis((Z)-3-oxo-1-phenylbut-1-en-1-olate);titanium

bis(2-hydroxy-2-oxo-1,1-diphenylethanolate);bis((Z)-3-oxo-1-phenylbut-1-en-1-olate);titanium (PubChem CID 50937253) has the molecular formula C48H40O10Ti-4 and a molecular weight of 824.71 g/mol. Its IUPAC name is bis(2-hydroxy-2-oxo-1,1-diphenylethanolate);bis((Z)-3-oxo-1-phenylbut-1-en-1-olate);titanium.

Molecular Properties

Compound Namebis(2-hydroxy-2-oxo-1,1-diphenylethanolate);bis((Z)-3-oxo-1-phenylbut-1-en-1-olate);titanium
PubChem CID50937253
Molecular FormulaC48H40O10Ti-4
Molecular Weight824.71 g/mol
Exact Mass824.21
IUPAC Namebis(2-hydroxy-2-oxo-1,1-diphenylethanolate);bis((Z)-3-oxo-1-phenylbut-1-en-1-olate);titanium
SMILESCC(=O)/C=C(\[O-])c1ccccc1.CC(=O)/C=C(\[O-])c1ccccc1.O=C(O)C([O-])(c1ccccc1)c1ccccc1.O=C(O)C([O-])(c1ccccc1)c1ccccc1.[Ti]
InChIInChI=1S/2C14H11O3.2C10H10O2.Ti/c2*15-13(16)14(17,11-7-3-1-4-8-11)12-9-5-2-6-10-12;2*1-8(11)7-10(12)9-5-3-2-4-6-9;/h2*1-10H,(H,15,16);2*2-7,12H,1H3;/q2*-1;;;/p-2/b;;2*10-7-;
InChIKeyXKOBRZGNUAQVDF-NQEQSCNVSA-L
XLogP4.70
TPSA200.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms59
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500824.71
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

gallium tris(3-oxo-1-phenylbut-1-en-1-olate)
CID 73160345
sodium (Z)-3-oxo-1-phenylbut-1-en-1-olate
CID 23681715
bis(octadecanoate);bis((Z)-3-oxo-1-phenylbut-1-en-1-olate);titanium
CID 50937250
manganese(2+);bis(5-methylpyridin-2-amine);bis((Z)-3-oxo-1-phenylbut-1-en-1-olate)
CID 139197073
bis(iron(2+));(Z)-4-oxopent-2-en-2-olate;benzoate
CID 23332500
(Z)-4,4,4-trifluoro-3-oxo-1-phenylbut-1-en-1-olate
CID 14818454
4-phenylpent-3-en-2-one
CID 594380
CID 50937319
CID 50937319
ethane;4-phenylpent-3-en-2-one
CID 123324566
(3Z)-5-methyl-4-phenylhexa-3,5-dien-2-one
CID 145260514
4-methoxy-3,4-dioxo-1-phenylbut-1-en-1-olate
CID 51411176
3-phenylbut-2-enoate
CID 6995278

Frequently Asked Questions

What is the IUPAC name of bis(2-hydroxy-2-oxo-1,1-diphenylethanolate);bis((Z)-3-oxo-1-phenylbut-1-en-1-olate);titanium?
The IUPAC name of bis(2-hydroxy-2-oxo-1,1-diphenylethanolate);bis((Z)-3-oxo-1-phenylbut-1-en-1-olate);titanium (CID 50937253) is bis(2-hydroxy-2-oxo-1,1-diphenylethanolate);bis((Z)-3-oxo-1-phenylbut-1-en-1-olate);titanium.
What is the SMILES notation for bis(2-hydroxy-2-oxo-1,1-diphenylethanolate);bis((Z)-3-oxo-1-phenylbut-1-en-1-olate);titanium?
The canonical SMILES for bis(2-hydroxy-2-oxo-1,1-diphenylethanolate);bis((Z)-3-oxo-1-phenylbut-1-en-1-olate);titanium is CC(=O)/C=C(\[O-])c1ccccc1.CC(=O)/C=C(\[O-])c1ccccc1.O=C(O)C([O-])(c1ccccc1)c1ccccc1.O=C(O)C([O-])(c1ccccc1)c1ccccc1.[Ti].
What is the InChIKey of bis(2-hydroxy-2-oxo-1,1-diphenylethanolate);bis((Z)-3-oxo-1-phenylbut-1-en-1-olate);titanium?
The InChIKey is XKOBRZGNUAQVDF-NQEQSCNVSA-L. The full InChI is InChI=1S/2C14H11O3.2C10H10O2.Ti/c2*15-13(16)14(17,11-7-3-1-4-8-11)12-9-5-2-6-10-12;2*1-8(11)7-10(12)9-5-3-2-4-6-9;/h2*1-10H,(H,15,16);2*2-7,12H,1H3;/q2*-1;;;/p-2/b;;2*10-7-;.
What are the key properties of bis(2-hydroxy-2-oxo-1,1-diphenylethanolate);bis((Z)-3-oxo-1-phenylbut-1-en-1-olate);titanium?
bis(2-hydroxy-2-oxo-1,1-diphenylethanolate);bis((Z)-3-oxo-1-phenylbut-1-en-1-olate);titanium has a molecular weight of 824.71 g/mol, XLogP of 4.70, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-hydroxy-2-oxo-1,1-diphenylethanolate);bis((Z)-3-oxo-1-phenylbut-1-en-1-olate);titanium is sourced from PubChem (CID 50937253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).