trizinc;dioxido-sulfanylidene-sulfido-λ5-phosphane;tris(1,2-dipropylbenzene-6-ide)

C36H51O2PS2Zn3 — CID 160516779

IUPACtrizinc;dioxido-sulfanylidene-sulfido-λ5-phosphane;tris(1,2-dipropylbenzene-6-ide)
SMILESCCCc1[c-]cccc1CCC.CCCc1[c-]cccc1CCC.CCCc1[c-]cccc1CCC.[O-]P([O-])(=S)[S-].[Zn+2].[Zn+2].[Zn+2]
InChIInChI=1S/3C12H17.H3O2PS2.3Zn/c3*1-3-7-11-9-5-6-10-12(11)8-4-2;1-3(2,4)5;;;/h3*5-6,9H,3-4,7-8H2,1-2H3;(H3,1,2,4,5);;;/q3*-1;;3*+2/p-3
InChIKeyJMGZBWYDMIQQDG-UHFFFAOYSA-K
MW807.08 g/mol
LogP8.65
Rot. Bonds12

About trizinc;dioxido-sulfanylidene-sulfido-λ5-phosphane;tris(1,2-dipropylbenzene-6-ide)

trizinc;dioxido-sulfanylidene-sulfido-λ5-phosphane;tris(1,2-dipropylbenzene-6-ide) (PubChem CID 160516779) has the molecular formula C36H51O2PS2Zn3 and a molecular weight of 807.08 g/mol. Its IUPAC name is trizinc;dioxido-sulfanylidene-sulfido-λ5-phosphane;tris(1,2-dipropylbenzene-6-ide).

Molecular Properties

Compound Nametrizinc;dioxido-sulfanylidene-sulfido-λ5-phosphane;tris(1,2-dipropylbenzene-6-ide)
PubChem CID160516779
Molecular FormulaC36H51O2PS2Zn3
Molecular Weight807.08 g/mol
Exact Mass802.09
IUPAC Nametrizinc;dioxido-sulfanylidene-sulfido-λ5-phosphane;tris(1,2-dipropylbenzene-6-ide)
SMILESCCCc1[c-]cccc1CCC.CCCc1[c-]cccc1CCC.CCCc1[c-]cccc1CCC.[O-]P([O-])(=S)[S-].[Zn+2].[Zn+2].[Zn+2]
InChIInChI=1S/3C12H17.H3O2PS2.3Zn/c3*1-3-7-11-9-5-6-10-12(11)8-4-2;1-3(2,4)5;;;/h3*5-6,9H,3-4,7-8H2,1-2H3;(H3,1,2,4,5);;;/q3*-1;;3*+2/p-3
InChIKeyJMGZBWYDMIQQDG-UHFFFAOYSA-K
XLogP8.65
TPSA46.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500807.08
LogP ≤ 58.65
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

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CID 68945518
2-propylphenolate;zirconium(2+);chloride
CID 22137017
zinc (2-methyl-3,4-dipropylphenyl)sulfanyl-dioxido-sulfanylidene-λ5-phosphane
CID 67258684
hexakis(bis(2-nonylphenoxy)-sulfanylidene-sulfido-λ5-phosphane);molybdenum
CID 23071486
sodium 2-propylbenzenesulfinate
CID 23668103
benzene;bis(decane);dioxido-sulfanylidene-sulfido-λ5-phosphane;molybdenum(3+)
CID 159280336
1-(2-bromoethyl)-2-propylbenzene
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Frequently Asked Questions

What is the IUPAC name of trizinc;dioxido-sulfanylidene-sulfido-λ5-phosphane;tris(1,2-dipropylbenzene-6-ide)?
The IUPAC name of trizinc;dioxido-sulfanylidene-sulfido-λ5-phosphane;tris(1,2-dipropylbenzene-6-ide) (CID 160516779) is trizinc;dioxido-sulfanylidene-sulfido-λ5-phosphane;tris(1,2-dipropylbenzene-6-ide).
What is the SMILES notation for trizinc;dioxido-sulfanylidene-sulfido-λ5-phosphane;tris(1,2-dipropylbenzene-6-ide)?
The canonical SMILES for trizinc;dioxido-sulfanylidene-sulfido-λ5-phosphane;tris(1,2-dipropylbenzene-6-ide) is CCCc1[c-]cccc1CCC.CCCc1[c-]cccc1CCC.CCCc1[c-]cccc1CCC.[O-]P([O-])(=S)[S-].[Zn+2].[Zn+2].[Zn+2].
What is the InChIKey of trizinc;dioxido-sulfanylidene-sulfido-λ5-phosphane;tris(1,2-dipropylbenzene-6-ide)?
The InChIKey is JMGZBWYDMIQQDG-UHFFFAOYSA-K. The full InChI is InChI=1S/3C12H17.H3O2PS2.3Zn/c3*1-3-7-11-9-5-6-10-12(11)8-4-2;1-3(2,4)5;;;/h3*5-6,9H,3-4,7-8H2,1-2H3;(H3,1,2,4,5);;;/q3*-1;;3*+2/p-3.
What are the key properties of trizinc;dioxido-sulfanylidene-sulfido-λ5-phosphane;tris(1,2-dipropylbenzene-6-ide)?
trizinc;dioxido-sulfanylidene-sulfido-λ5-phosphane;tris(1,2-dipropylbenzene-6-ide) has a molecular weight of 807.08 g/mol, XLogP of 8.65, 12 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;tris(1,2-dipropylbenzene-6-ide) is sourced from PubChem (CID 160516779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).