trizinc;dioxido-sulfanylidene-sulfido-λ5-phosphane;phenylmethylbenzene

C39H33O2PS2Zn3 — CID 174963714

IUPACtrizinc;dioxido-sulfanylidene-sulfido-λ5-phosphane;phenylmethylbenzene
SMILES[O-]P([O-])(=S)[S-].[Zn+2].[Zn+2].[Zn+2].c1ccc([CH-]c2ccccc2)cc1.c1ccc([CH-]c2ccccc2)cc1.c1ccc([CH-]c2ccccc2)cc1
InChIInChI=1S/3C13H11.H3O2PS2.3Zn/c3*1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-3(2,4)5;;;/h3*1-11H;(H3,1,2,4,5);;;/q3*-1;;3*+2/p-3
InChIKeyUAFZYSOEOWDURM-UHFFFAOYSA-K
MW824.97 g/mol
LogP8.33
Rot. Bonds6

About trizinc;dioxido-sulfanylidene-sulfido-λ5-phosphane;phenylmethylbenzene

trizinc;dioxido-sulfanylidene-sulfido-λ5-phosphane;phenylmethylbenzene (PubChem CID 174963714) has the molecular formula C39H33O2PS2Zn3 and a molecular weight of 824.97 g/mol. Its IUPAC name is trizinc;dioxido-sulfanylidene-sulfido-λ5-phosphane;phenylmethylbenzene.

Molecular Properties

Compound Nametrizinc;dioxido-sulfanylidene-sulfido-λ5-phosphane;phenylmethylbenzene
PubChem CID174963714
Molecular FormulaC39H33O2PS2Zn3
Molecular Weight824.97 g/mol
Exact Mass819.95
IUPAC Nametrizinc;dioxido-sulfanylidene-sulfido-λ5-phosphane;phenylmethylbenzene
SMILES[O-]P([O-])(=S)[S-].[Zn+2].[Zn+2].[Zn+2].c1ccc([CH-]c2ccccc2)cc1.c1ccc([CH-]c2ccccc2)cc1.c1ccc([CH-]c2ccccc2)cc1
InChIInChI=1S/3C13H11.H3O2PS2.3Zn/c3*1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-3(2,4)5;;;/h3*1-11H;(H3,1,2,4,5);;;/q3*-1;;3*+2/p-3
InChIKeyUAFZYSOEOWDURM-UHFFFAOYSA-K
XLogP8.33
TPSA46.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500824.97
LogP ≤ 58.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

phenylmethylbenzene;titanium(3+);dichloride
CID 175029048
zinc oxido-diphenoxy-sulfanylidene-lambda5-phosphane
CID 18762383
oxido-diphenyl-sulfanylidene-λ5-phosphane
CID 3382215
zinc dioxido-phenylsulfanyl-sulfanylidene-λ5-phosphane
CID 141038117
trizinc;sulfidosulfanylbenzene;phosphate
CID 159774955
trizinc;dioxido-sulfanylidene-sulfido-λ5-phosphane;dodecylbenzene
CID 162265086
trizinc;(benzyldisulfanyl)methylbenzene;dithiophosphate
CID 175857354
diphenoxy-sulfanylidene-sulfido-λ5-phosphane
CID 3553797
zinc bis(bis(phenylmethoxy)-sulfanylidene-sulfido-λ5-phosphane)
CID 87069687
1,1'-biphenyl;neodymium(3+);phosphate
CID 87071793
tris(triphenylsulfanium);phosphate
CID 160987641
azanide;dioxido-sulfanylidene-sulfido-λ5-phosphane;propane;tungsten
CID 174799689

Frequently Asked Questions

What is the IUPAC name of trizinc;dioxido-sulfanylidene-sulfido-λ5-phosphane;phenylmethylbenzene?
The IUPAC name of trizinc;dioxido-sulfanylidene-sulfido-λ5-phosphane;phenylmethylbenzene (CID 174963714) is trizinc;dioxido-sulfanylidene-sulfido-λ5-phosphane;phenylmethylbenzene.
What is the SMILES notation for trizinc;dioxido-sulfanylidene-sulfido-λ5-phosphane;phenylmethylbenzene?
The canonical SMILES for trizinc;dioxido-sulfanylidene-sulfido-λ5-phosphane;phenylmethylbenzene is [O-]P([O-])(=S)[S-].[Zn+2].[Zn+2].[Zn+2].c1ccc([CH-]c2ccccc2)cc1.c1ccc([CH-]c2ccccc2)cc1.c1ccc([CH-]c2ccccc2)cc1.
What is the InChIKey of trizinc;dioxido-sulfanylidene-sulfido-λ5-phosphane;phenylmethylbenzene?
The InChIKey is UAFZYSOEOWDURM-UHFFFAOYSA-K. The full InChI is InChI=1S/3C13H11.H3O2PS2.3Zn/c3*1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-3(2,4)5;;;/h3*1-11H;(H3,1,2,4,5);;;/q3*-1;;3*+2/p-3.
What are the key properties of trizinc;dioxido-sulfanylidene-sulfido-λ5-phosphane;phenylmethylbenzene?
trizinc;dioxido-sulfanylidene-sulfido-λ5-phosphane;phenylmethylbenzene has a molecular weight of 824.97 g/mol, XLogP of 8.33, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trizinc;dioxido-sulfanylidene-sulfido-λ5-phosphane;phenylmethylbenzene is sourced from PubChem (CID 174963714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).