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

C54H87O2PS2Zn3 — CID 162265086

IUPACtrizinc;dioxido-sulfanylidene-sulfido-λ5-phosphane;dodecylbenzene
SMILESCCCCCCCCCCCCc1[c-]cccc1.CCCCCCCCCCCCc1[c-]cccc1.CCCCCCCCCCCCc1[c-]cccc1.[O-]P([O-])(=S)[S-].[Zn+2].[Zn+2].[Zn+2]
InChIInChI=1S/3C18H29.H3O2PS2.3Zn/c3*1-2-3-4-5-6-7-8-9-10-12-15-18-16-13-11-14-17-18;1-3(2,4)5;;;/h3*11,13-14,16H,2-10,12,15H2,1H3;(H3,1,2,4,5);;;/q3*-1;;3*+2/p-3
InChIKeyHYAQZYGODAQIDU-UHFFFAOYSA-K
MW1059.57 g/mol
LogP16.32
Rot. Bonds33

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

trizinc;dioxido-sulfanylidene-sulfido-λ5-phosphane;dodecylbenzene (PubChem CID 162265086) has the molecular formula C54H87O2PS2Zn3 and a molecular weight of 1059.57 g/mol. Its IUPAC name is trizinc;dioxido-sulfanylidene-sulfido-λ5-phosphane;dodecylbenzene.

Molecular Properties

Compound Nametrizinc;dioxido-sulfanylidene-sulfido-λ5-phosphane;dodecylbenzene
PubChem CID162265086
Molecular FormulaC54H87O2PS2Zn3
Molecular Weight1059.57 g/mol
Exact Mass1054.38
IUPAC Nametrizinc;dioxido-sulfanylidene-sulfido-λ5-phosphane;dodecylbenzene
SMILESCCCCCCCCCCCCc1[c-]cccc1.CCCCCCCCCCCCc1[c-]cccc1.CCCCCCCCCCCCc1[c-]cccc1.[O-]P([O-])(=S)[S-].[Zn+2].[Zn+2].[Zn+2]
InChIInChI=1S/3C18H29.H3O2PS2.3Zn/c3*1-2-3-4-5-6-7-8-9-10-12-15-18-16-13-11-14-17-18;1-3(2,4)5;;;/h3*11,13-14,16H,2-10,12,15H2,1H3;(H3,1,2,4,5);;;/q3*-1;;3*+2/p-3
InChIKeyHYAQZYGODAQIDU-UHFFFAOYSA-K
XLogP16.32
TPSA46.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds33
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001059.57
LogP ≤ 516.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 140587981
dodecylbenzene;molybdenum
CID 174580500
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CID 170645703
sodium;decylbenzene;propanedioic acid
CID 174968000
trizinc;dioxido-sulfanylidene-sulfido-λ5-phosphane;tris(1,2-dipropylbenzene-6-ide)
CID 160516779
zinc (2-octylphenoxy)-oxido-sulfanylidene-sulfido-λ5-phosphane
CID 70606516
benzene;bis(decane);dioxido-sulfanylidene-sulfido-λ5-phosphane;molybdenum(3+)
CID 159280336
trizinc;dioxido-sulfanylidene-sulfido-λ5-phosphane;tris(nonane)
CID 174569358
(2,6-dioctylphenoxy)-oxido-sulfanylidene-sulfido-λ5-phosphane;tin(2+) dihydride
CID 173428384
zinc (2,3-diheptylphenoxy)-oxido-sulfanylidene-sulfido-λ5-phosphane
CID 68945518
1,2-di(tridecyl)benzene;bis(trihydroxy(sulfanylidene)-λ5-phosphane);zinc
CID 173300670

Frequently Asked Questions

What is the IUPAC name of trizinc;dioxido-sulfanylidene-sulfido-λ5-phosphane;dodecylbenzene?
The IUPAC name of trizinc;dioxido-sulfanylidene-sulfido-λ5-phosphane;dodecylbenzene (CID 162265086) is trizinc;dioxido-sulfanylidene-sulfido-λ5-phosphane;dodecylbenzene.
What is the SMILES notation for trizinc;dioxido-sulfanylidene-sulfido-λ5-phosphane;dodecylbenzene?
The canonical SMILES for trizinc;dioxido-sulfanylidene-sulfido-λ5-phosphane;dodecylbenzene is CCCCCCCCCCCCc1[c-]cccc1.CCCCCCCCCCCCc1[c-]cccc1.CCCCCCCCCCCCc1[c-]cccc1.[O-]P([O-])(=S)[S-].[Zn+2].[Zn+2].[Zn+2].
What is the InChIKey of trizinc;dioxido-sulfanylidene-sulfido-λ5-phosphane;dodecylbenzene?
The InChIKey is HYAQZYGODAQIDU-UHFFFAOYSA-K. The full InChI is InChI=1S/3C18H29.H3O2PS2.3Zn/c3*1-2-3-4-5-6-7-8-9-10-12-15-18-16-13-11-14-17-18;1-3(2,4)5;;;/h3*11,13-14,16H,2-10,12,15H2,1H3;(H3,1,2,4,5);;;/q3*-1;;3*+2/p-3.
What are the key properties of trizinc;dioxido-sulfanylidene-sulfido-λ5-phosphane;dodecylbenzene?
trizinc;dioxido-sulfanylidene-sulfido-λ5-phosphane;dodecylbenzene has a molecular weight of 1059.57 g/mol, XLogP of 16.32, 33 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;dodecylbenzene is sourced from PubChem (CID 162265086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).