trizinc bis([bis(oct-1-en-4-yl)-λ4-sulfanylidene]-trioxido-λ5-phosphane)

C32H60O6P2S2Zn3 — CID 173249480

IUPACtrizinc bis([bis(oct-1-en-4-yl)-λ4-sulfanylidene]-trioxido-λ5-phosphane)
SMILESC=CCC(CCCC)S(C(CC=C)CCCC)=P([O-])([O-])[O-].C=CCC(CCCC)S(C(CC=C)CCCC)=P([O-])([O-])[O-].[Zn+2].[Zn+2].[Zn+2]
InChIInChI=1S/2C16H30O3PS.3Zn/c2*1-5-9-13-15(11-7-3)21(20(17,18)19)16(12-8-4)14-10-6-2;;;/h2*7-8,15-16H,3-6,9-14H2,1-2H3;;;/q2*-3;3*+2
InChIKeyKXPQZVPSIXYYRC-UHFFFAOYSA-N
MW863.08 g/mol
LogP5.26
Rot. Bonds24

About trizinc bis([bis(oct-1-en-4-yl)-λ4-sulfanylidene]-trioxido-λ5-phosphane)

trizinc bis([bis(oct-1-en-4-yl)-λ4-sulfanylidene]-trioxido-λ5-phosphane) (PubChem CID 173249480) has the molecular formula C32H60O6P2S2Zn3 and a molecular weight of 863.08 g/mol. Its IUPAC name is trizinc bis([bis(oct-1-en-4-yl)-λ4-sulfanylidene]-trioxido-λ5-phosphane).

Molecular Properties

Compound Nametrizinc bis([bis(oct-1-en-4-yl)-λ4-sulfanylidene]-trioxido-λ5-phosphane)
PubChem CID173249480
Molecular FormulaC32H60O6P2S2Zn3
Molecular Weight863.08 g/mol
Exact Mass858.12
IUPAC Nametrizinc bis([bis(oct-1-en-4-yl)-λ4-sulfanylidene]-trioxido-λ5-phosphane)
SMILESC=CCC(CCCC)S(C(CC=C)CCCC)=P([O-])([O-])[O-].C=CCC(CCCC)S(C(CC=C)CCCC)=P([O-])([O-])[O-].[Zn+2].[Zn+2].[Zn+2]
InChIInChI=1S/2C16H30O3PS.3Zn/c2*1-5-9-13-15(11-7-3)21(20(17,18)19)16(12-8-4)14-10-6-2;;;/h2*7-8,15-16H,3-6,9-14H2,1-2H3;;;/q2*-3;3*+2
InChIKeyKXPQZVPSIXYYRC-UHFFFAOYSA-N
XLogP5.26
TPSA138.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500863.08
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of trizinc bis([bis(oct-1-en-4-yl)-λ4-sulfanylidene]-trioxido-λ5-phosphane)?
The IUPAC name of trizinc bis([bis(oct-1-en-4-yl)-λ4-sulfanylidene]-trioxido-λ5-phosphane) (CID 173249480) is trizinc bis([bis(oct-1-en-4-yl)-λ4-sulfanylidene]-trioxido-λ5-phosphane).
What is the SMILES notation for trizinc bis([bis(oct-1-en-4-yl)-λ4-sulfanylidene]-trioxido-λ5-phosphane)?
The canonical SMILES for trizinc bis([bis(oct-1-en-4-yl)-λ4-sulfanylidene]-trioxido-λ5-phosphane) is C=CCC(CCCC)S(C(CC=C)CCCC)=P([O-])([O-])[O-].C=CCC(CCCC)S(C(CC=C)CCCC)=P([O-])([O-])[O-].[Zn+2].[Zn+2].[Zn+2].
What is the InChIKey of trizinc bis([bis(oct-1-en-4-yl)-λ4-sulfanylidene]-trioxido-λ5-phosphane)?
The InChIKey is KXPQZVPSIXYYRC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H30O3PS.3Zn/c2*1-5-9-13-15(11-7-3)21(20(17,18)19)16(12-8-4)14-10-6-2;;;/h2*7-8,15-16H,3-6,9-14H2,1-2H3;;;/q2*-3;3*+2.
What are the key properties of trizinc bis([bis(oct-1-en-4-yl)-λ4-sulfanylidene]-trioxido-λ5-phosphane)?
trizinc bis([bis(oct-1-en-4-yl)-λ4-sulfanylidene]-trioxido-λ5-phosphane) has a molecular weight of 863.08 g/mol, XLogP of 5.26, 24 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trizinc bis([bis(oct-1-en-4-yl)-λ4-sulfanylidene]-trioxido-λ5-phosphane) is sourced from PubChem (CID 173249480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).