magnesium;1,1-diphenylbut-2-yn-1-olate;chloride

C16H13ClMgO — CID 162464571

IUPACmagnesium;1,1-diphenylbut-2-yn-1-olate;chloride
SMILESCC#CC([O-])(c1ccccc1)c1ccccc1.[Cl-].[Mg+2]
InChIInChI=1S/C16H13O.ClH.Mg/c1-2-13-16(17,14-9-5-3-6-10-14)15-11-7-4-8-12-15;;/h3-12H,1H3;1H;/q-1;;+2/p-1
InChIKeyNQYWIMNOZVBKBK-UHFFFAOYSA-M
MW281.04 g/mol
LogP-1.06
Rot. Bonds2

About magnesium;1,1-diphenylbut-2-yn-1-olate;chloride

magnesium;1,1-diphenylbut-2-yn-1-olate;chloride (PubChem CID 162464571) has the molecular formula C16H13ClMgO and a molecular weight of 281.04 g/mol. Its IUPAC name is magnesium;1,1-diphenylbut-2-yn-1-olate;chloride.

Molecular Properties

Compound Namemagnesium;1,1-diphenylbut-2-yn-1-olate;chloride
PubChem CID162464571
Molecular FormulaC16H13ClMgO
Molecular Weight281.04 g/mol
Exact Mass280.05
IUPAC Namemagnesium;1,1-diphenylbut-2-yn-1-olate;chloride
SMILESCC#CC([O-])(c1ccccc1)c1ccccc1.[Cl-].[Mg+2]
InChIInChI=1S/C16H13O.ClH.Mg/c1-2-13-16(17,14-9-5-3-6-10-14)15-11-7-4-8-12-15;;/h3-12H,1H3;1H;/q-1;;+2/p-1
InChIKeyNQYWIMNOZVBKBK-UHFFFAOYSA-M
XLogP-1.06
TPSA23.06 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.04
LogP ≤ 5-1.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze magnesium;1,1-diphenylbut-2-yn-1-olate;chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dimagnesium;diphenylmethanediolate;dichloride
CID 162464569
1,1-diphenylbut-2-yn-1-ol
CID 569279
2-methyl-2-phenylpent-3-yn-1-ol
CID 100928293
magnesium;bis(4-fluorophenyl)-phenylmethanolate;chloride
CID 130472570
2-prop-2-enoxypent-3-yn-2-ylbenzene
CID 11321595
N-methoxy-1,1,1-triphenylmethanamine
CID 3384746
tert-butylbenzene;oxido(oxo)alumane;zirconium(4+)
CID 23336957
triethyl(trityl)phosphanium
CID 18355930
CID 171375456
CID 171375456
2-phenylpropan-2-ylbenzene
CID 13065
ethane;2-methylpent-3-yn-2-yloxybenzene
CID 90790921
ethane;2,5,5-trimethylhex-3-yn-2-ylbenzene
CID 143798052

Frequently Asked Questions

What is the IUPAC name of magnesium;1,1-diphenylbut-2-yn-1-olate;chloride?
The IUPAC name of magnesium;1,1-diphenylbut-2-yn-1-olate;chloride (CID 162464571) is magnesium;1,1-diphenylbut-2-yn-1-olate;chloride.
What is the SMILES notation for magnesium;1,1-diphenylbut-2-yn-1-olate;chloride?
The canonical SMILES for magnesium;1,1-diphenylbut-2-yn-1-olate;chloride is CC#CC([O-])(c1ccccc1)c1ccccc1.[Cl-].[Mg+2].
What is the InChIKey of magnesium;1,1-diphenylbut-2-yn-1-olate;chloride?
The InChIKey is NQYWIMNOZVBKBK-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H13O.ClH.Mg/c1-2-13-16(17,14-9-5-3-6-10-14)15-11-7-4-8-12-15;;/h3-12H,1H3;1H;/q-1;;+2/p-1.
What are the key properties of magnesium;1,1-diphenylbut-2-yn-1-olate;chloride?
magnesium;1,1-diphenylbut-2-yn-1-olate;chloride has a molecular weight of 281.04 g/mol, XLogP of -1.06, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium;1,1-diphenylbut-2-yn-1-olate;chloride is sourced from PubChem (CID 162464571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).