ethanone;2-(2-methylphenyl)-1,3,2-dioxaborolane;2-phenyl-1,3,2-dioxaborolane;yttrium

C19H22B2O5Y-2 — CID 161209659

IUPACethanone;2-(2-methylphenyl)-1,3,2-dioxaborolane;2-phenyl-1,3,2-dioxaborolane;yttrium
SMILESC[C-]=O.Cc1ccccc1B1OCCO1.[Y].[c-]1ccccc1B1OCCO1
InChIInChI=1S/C9H11BO2.C8H8BO2.C2H3O.Y/c1-8-4-2-3-5-9(8)10-11-6-7-12-10;1-2-4-8(5-3-1)9-10-6-7-11-9;1-2-3;/h2-5H,6-7H2,1H3;1-4H,6-7H2;1H3;/q;2*-1;
InChIKeyRWWJKCKMSWGPRO-UHFFFAOYSA-N
MW440.91 g/mol
LogP1.08
Rot. Bonds2

About ethanone;2-(2-methylphenyl)-1,3,2-dioxaborolane;2-phenyl-1,3,2-dioxaborolane;yttrium

ethanone;2-(2-methylphenyl)-1,3,2-dioxaborolane;2-phenyl-1,3,2-dioxaborolane;yttrium (PubChem CID 161209659) has the molecular formula C19H22B2O5Y-2 and a molecular weight of 440.91 g/mol. Its IUPAC name is ethanone;2-(2-methylphenyl)-1,3,2-dioxaborolane;2-phenyl-1,3,2-dioxaborolane;yttrium.

Molecular Properties

Compound Nameethanone;2-(2-methylphenyl)-1,3,2-dioxaborolane;2-phenyl-1,3,2-dioxaborolane;yttrium
PubChem CID161209659
Molecular FormulaC19H22B2O5Y-2
Molecular Weight440.91 g/mol
Exact Mass441.07
IUPAC Nameethanone;2-(2-methylphenyl)-1,3,2-dioxaborolane;2-phenyl-1,3,2-dioxaborolane;yttrium
SMILESC[C-]=O.Cc1ccccc1B1OCCO1.[Y].[c-]1ccccc1B1OCCO1
InChIInChI=1S/C9H11BO2.C8H8BO2.C2H3O.Y/c1-8-4-2-3-5-9(8)10-11-6-7-12-10;1-2-4-8(5-3-1)9-10-6-7-11-9;1-2-3;/h2-5H,6-7H2,1H3;1-4H,6-7H2;1H3;/q;2*-1;
InChIKeyRWWJKCKMSWGPRO-UHFFFAOYSA-N
XLogP1.08
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.91
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethanone;2-(2-methylphenyl)-1,3,2-dioxaborolane;2-phenyl-1,3,2-dioxaborolane;yttrium?
The IUPAC name of ethanone;2-(2-methylphenyl)-1,3,2-dioxaborolane;2-phenyl-1,3,2-dioxaborolane;yttrium (CID 161209659) is ethanone;2-(2-methylphenyl)-1,3,2-dioxaborolane;2-phenyl-1,3,2-dioxaborolane;yttrium.
What is the SMILES notation for ethanone;2-(2-methylphenyl)-1,3,2-dioxaborolane;2-phenyl-1,3,2-dioxaborolane;yttrium?
The canonical SMILES for ethanone;2-(2-methylphenyl)-1,3,2-dioxaborolane;2-phenyl-1,3,2-dioxaborolane;yttrium is C[C-]=O.Cc1ccccc1B1OCCO1.[Y].[c-]1ccccc1B1OCCO1.
What is the InChIKey of ethanone;2-(2-methylphenyl)-1,3,2-dioxaborolane;2-phenyl-1,3,2-dioxaborolane;yttrium?
The InChIKey is RWWJKCKMSWGPRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BO2.C8H8BO2.C2H3O.Y/c1-8-4-2-3-5-9(8)10-11-6-7-12-10;1-2-4-8(5-3-1)9-10-6-7-11-9;1-2-3;/h2-5H,6-7H2,1H3;1-4H,6-7H2;1H3;/q;2*-1;.
What are the key properties of ethanone;2-(2-methylphenyl)-1,3,2-dioxaborolane;2-phenyl-1,3,2-dioxaborolane;yttrium?
ethanone;2-(2-methylphenyl)-1,3,2-dioxaborolane;2-phenyl-1,3,2-dioxaborolane;yttrium has a molecular weight of 440.91 g/mol, XLogP of 1.08, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethanone;2-(2-methylphenyl)-1,3,2-dioxaborolane;2-phenyl-1,3,2-dioxaborolane;yttrium is sourced from PubChem (CID 161209659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).