tris(ethyl-phenyl-sulfanylidene-sulfido-λ5-phosphane);zirconium(3+)

C24H30P3S6Zr — CID 174385466

IUPACtris(ethyl-phenyl-sulfanylidene-sulfido-λ5-phosphane);zirconium(3+)
SMILESCCP(=S)([S-])c1ccccc1.CCP(=S)([S-])c1ccccc1.CCP(=S)([S-])c1ccccc1.[Zr+3]
InChIInChI=1S/3C8H11PS2.Zr/c3*1-2-9(10,11)8-6-4-3-5-7-8;/h3*3-7H,2H2,1H3,(H,10,11);/q;;;+3/p-3
InChIKeyZEWBGHWXEUKERK-UHFFFAOYSA-K
MW695.05 g/mol
LogP6.82
Rot. Bonds6

About tris(ethyl-phenyl-sulfanylidene-sulfido-λ5-phosphane);zirconium(3+)

tris(ethyl-phenyl-sulfanylidene-sulfido-λ5-phosphane);zirconium(3+) (PubChem CID 174385466) has the molecular formula C24H30P3S6Zr and a molecular weight of 695.05 g/mol. Its IUPAC name is tris(ethyl-phenyl-sulfanylidene-sulfido-λ5-phosphane);zirconium(3+).

Molecular Properties

Compound Nametris(ethyl-phenyl-sulfanylidene-sulfido-λ5-phosphane);zirconium(3+)
PubChem CID174385466
Molecular FormulaC24H30P3S6Zr
Molecular Weight695.05 g/mol
Exact Mass692.89
IUPAC Nametris(ethyl-phenyl-sulfanylidene-sulfido-λ5-phosphane);zirconium(3+)
SMILESCCP(=S)([S-])c1ccccc1.CCP(=S)([S-])c1ccccc1.CCP(=S)([S-])c1ccccc1.[Zr+3]
InChIInChI=1S/3C8H11PS2.Zr/c3*1-2-9(10,11)8-6-4-3-5-7-8;/h3*3-7H,2H2,1H3,(H,10,11);/q;;;+3/p-3
InChIKeyZEWBGHWXEUKERK-UHFFFAOYSA-K
XLogP6.82
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.05
LogP ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tris(ethyl-phenyl-sulfanylidene-sulfido-λ5-phosphane);zirconium(3+)?
The IUPAC name of tris(ethyl-phenyl-sulfanylidene-sulfido-λ5-phosphane);zirconium(3+) (CID 174385466) is tris(ethyl-phenyl-sulfanylidene-sulfido-λ5-phosphane);zirconium(3+).
What is the SMILES notation for tris(ethyl-phenyl-sulfanylidene-sulfido-λ5-phosphane);zirconium(3+)?
The canonical SMILES for tris(ethyl-phenyl-sulfanylidene-sulfido-λ5-phosphane);zirconium(3+) is CCP(=S)([S-])c1ccccc1.CCP(=S)([S-])c1ccccc1.CCP(=S)([S-])c1ccccc1.[Zr+3].
What is the InChIKey of tris(ethyl-phenyl-sulfanylidene-sulfido-λ5-phosphane);zirconium(3+)?
The InChIKey is ZEWBGHWXEUKERK-UHFFFAOYSA-K. The full InChI is InChI=1S/3C8H11PS2.Zr/c3*1-2-9(10,11)8-6-4-3-5-7-8;/h3*3-7H,2H2,1H3,(H,10,11);/q;;;+3/p-3.
What are the key properties of tris(ethyl-phenyl-sulfanylidene-sulfido-λ5-phosphane);zirconium(3+)?
tris(ethyl-phenyl-sulfanylidene-sulfido-λ5-phosphane);zirconium(3+) has a molecular weight of 695.05 g/mol, XLogP of 6.82, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tris(ethyl-phenyl-sulfanylidene-sulfido-λ5-phosphane);zirconium(3+) is sourced from PubChem (CID 174385466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).