1-phenyl-2-tris(2-methyl-2-phenylpropyl)stannylbut-2-en-1-one

C40H48OSn — CID 71378447

IUPAC1-phenyl-2-tris(2-methyl-2-phenylpropyl)stannylbut-2-en-1-one
SMILESCC=C(C(=O)c1ccccc1)[Sn](CC(C)(C)c1ccccc1)(CC(C)(C)c1ccccc1)CC(C)(C)c1ccccc1
InChIInChI=1S/C10H9O.3C10H13.Sn/c1-2-6-10(11)9-7-4-3-5-8-9;3*1-10(2,3)9-7-5-4-6-8-9;/h2-5,7-8H,1H3;3*4-8H,1H2,2-3H3;
InChIKeyZOCVTVJHSLERCR-UHFFFAOYSA-N
MW663.53 g/mol
LogP10.74
Rot. Bonds12

About 1-phenyl-2-tris(2-methyl-2-phenylpropyl)stannylbut-2-en-1-one

1-phenyl-2-tris(2-methyl-2-phenylpropyl)stannylbut-2-en-1-one (PubChem CID 71378447) has the molecular formula C40H48OSn and a molecular weight of 663.53 g/mol. Its IUPAC name is 1-phenyl-2-tris(2-methyl-2-phenylpropyl)stannylbut-2-en-1-one.

Molecular Properties

Compound Name1-phenyl-2-tris(2-methyl-2-phenylpropyl)stannylbut-2-en-1-one
PubChem CID71378447
Molecular FormulaC40H48OSn
Molecular Weight663.53 g/mol
Exact Mass664.27
IUPAC Name1-phenyl-2-tris(2-methyl-2-phenylpropyl)stannylbut-2-en-1-one
SMILESCC=C(C(=O)c1ccccc1)[Sn](CC(C)(C)c1ccccc1)(CC(C)(C)c1ccccc1)CC(C)(C)c1ccccc1
InChIInChI=1S/C10H9O.3C10H13.Sn/c1-2-6-10(11)9-7-4-3-5-8-9;3*1-10(2,3)9-7-5-4-6-8-9;/h2-5,7-8H,1H3;3*4-8H,1H2,2-3H3;
InChIKeyZOCVTVJHSLERCR-UHFFFAOYSA-N
XLogP10.74
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.53
LogP ≤ 510.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-1-phenyl-3-tris(2-methyl-2-phenylpropyl)stannylprop-2-en-1-one
CID 11262273
iodo-tris(2-methyl-2-phenylpropyl)stannane
CID 12970290
(Z)-3-tris(2-methyl-2-phenylpropyl)stannylbut-2-en-1-ol
CID 177408312
bis(1,2-diphenylethane-1,2-dione);hydrogen peroxide
CID 18415505
(E)-1,2,4,4-tetraphenylpent-2-en-1-one
CID 101103780
1,2-diphenylethane-1,2-dione bromide
CID 86754555
1,2-diphenylethane-1,2-dione;hydrofluoride
CID 158476796
bis(1,2-diphenylethane-1,2-dione);dihydrochloride
CID 67930699
1,2-diphenylethane-1,2-dione;sulfane
CID 159672950
1,2-diphenylethane-1,2-dione;iron
CID 70488368
formic acid;2-methylbutan-2-ylbenzene
CID 158175832
acetaldehyde;benzoic acid
CID 142179743

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-2-tris(2-methyl-2-phenylpropyl)stannylbut-2-en-1-one?
The IUPAC name of 1-phenyl-2-tris(2-methyl-2-phenylpropyl)stannylbut-2-en-1-one (CID 71378447) is 1-phenyl-2-tris(2-methyl-2-phenylpropyl)stannylbut-2-en-1-one.
What is the SMILES notation for 1-phenyl-2-tris(2-methyl-2-phenylpropyl)stannylbut-2-en-1-one?
The canonical SMILES for 1-phenyl-2-tris(2-methyl-2-phenylpropyl)stannylbut-2-en-1-one is CC=C(C(=O)c1ccccc1)[Sn](CC(C)(C)c1ccccc1)(CC(C)(C)c1ccccc1)CC(C)(C)c1ccccc1.
What is the InChIKey of 1-phenyl-2-tris(2-methyl-2-phenylpropyl)stannylbut-2-en-1-one?
The InChIKey is ZOCVTVJHSLERCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9O.3C10H13.Sn/c1-2-6-10(11)9-7-4-3-5-8-9;3*1-10(2,3)9-7-5-4-6-8-9;/h2-5,7-8H,1H3;3*4-8H,1H2,2-3H3;.
What are the key properties of 1-phenyl-2-tris(2-methyl-2-phenylpropyl)stannylbut-2-en-1-one?
1-phenyl-2-tris(2-methyl-2-phenylpropyl)stannylbut-2-en-1-one has a molecular weight of 663.53 g/mol, XLogP of 10.74, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-2-tris(2-methyl-2-phenylpropyl)stannylbut-2-en-1-one is sourced from PubChem (CID 71378447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).