bis(octadecane);bis(trihydroxy(sulfanylidene)-λ5-phosphane);zinc

C36H82O6P2S2Zn — CID 173005691

IUPACbis(octadecane);bis(trihydroxy(sulfanylidene)-λ5-phosphane);zinc
SMILESCCCCCCCCCCCCCCCCCC.CCCCCCCCCCCCCCCCCC.OP(O)(O)=S.OP(O)(O)=S.[Zn]
InChIInChI=1S/2C18H38.2H3O3PS.Zn/c2*1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2;2*1-4(2,3)5;/h2*3-18H2,1-2H3;2*(H3,1,2,3,5);
InChIKeyQUICTIUQHHITJH-UHFFFAOYSA-N
MW802.52 g/mol
LogP12.91
Rot. Bonds30

About bis(octadecane);bis(trihydroxy(sulfanylidene)-λ5-phosphane);zinc

bis(octadecane);bis(trihydroxy(sulfanylidene)-λ5-phosphane);zinc (PubChem CID 173005691) has the molecular formula C36H82O6P2S2Zn and a molecular weight of 802.52 g/mol. Its IUPAC name is bis(octadecane);bis(trihydroxy(sulfanylidene)-λ5-phosphane);zinc.

Molecular Properties

Compound Namebis(octadecane);bis(trihydroxy(sulfanylidene)-λ5-phosphane);zinc
PubChem CID173005691
Molecular FormulaC36H82O6P2S2Zn
Molecular Weight802.52 g/mol
Exact Mass800.43
IUPAC Namebis(octadecane);bis(trihydroxy(sulfanylidene)-λ5-phosphane);zinc
SMILESCCCCCCCCCCCCCCCCCC.CCCCCCCCCCCCCCCCCC.OP(O)(O)=S.OP(O)(O)=S.[Zn]
InChIInChI=1S/2C18H38.2H3O3PS.Zn/c2*1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2;2*1-4(2,3)5;/h2*3-18H2,1-2H3;2*(H3,1,2,3,5);
InChIKeyQUICTIUQHHITJH-UHFFFAOYSA-N
XLogP12.91
TPSA121.38 Ų
H-Bond Donors6
H-Bond Acceptors2
Rotatable Bonds30
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500802.52
LogP ≤ 512.91
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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octane;bis(trihydroxy(sulfanylidene)-λ5-phosphane);zinc
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CID 173222128
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bis(dodecane);molybdenum(2+);bis(trihydroxy(sulfanylidene)-λ5-phosphane)
CID 175245259
zinc;bis(dodecane);bis(trihydroxy(sulfanylidene)-λ5-phosphane)
CID 174490213
N,N-dioctyloctan-1-amine;trihydroxy(sulfanylidene)-λ5-phosphane
CID 175487759
bis(2-methylpropane);trihexyl(tetradecyl)phosphanium;bis(trihydroxy(sulfanylidene)-λ5-phosphane)
CID 174209331
bis(decane);oxomolybdenum;bis(trihydroxy(sulfanylidene)-λ5-phosphane)
CID 174574861
1,2-di(tridecyl)benzene;bis(trihydroxy(sulfanylidene)-λ5-phosphane);zinc
CID 173300670

Frequently Asked Questions

What is the IUPAC name of bis(octadecane);bis(trihydroxy(sulfanylidene)-λ5-phosphane);zinc?
The IUPAC name of bis(octadecane);bis(trihydroxy(sulfanylidene)-λ5-phosphane);zinc (CID 173005691) is bis(octadecane);bis(trihydroxy(sulfanylidene)-λ5-phosphane);zinc.
What is the SMILES notation for bis(octadecane);bis(trihydroxy(sulfanylidene)-λ5-phosphane);zinc?
The canonical SMILES for bis(octadecane);bis(trihydroxy(sulfanylidene)-λ5-phosphane);zinc is CCCCCCCCCCCCCCCCCC.CCCCCCCCCCCCCCCCCC.OP(O)(O)=S.OP(O)(O)=S.[Zn].
What is the InChIKey of bis(octadecane);bis(trihydroxy(sulfanylidene)-λ5-phosphane);zinc?
The InChIKey is QUICTIUQHHITJH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H38.2H3O3PS.Zn/c2*1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2;2*1-4(2,3)5;/h2*3-18H2,1-2H3;2*(H3,1,2,3,5);.
What are the key properties of bis(octadecane);bis(trihydroxy(sulfanylidene)-λ5-phosphane);zinc?
bis(octadecane);bis(trihydroxy(sulfanylidene)-λ5-phosphane);zinc has a molecular weight of 802.52 g/mol, XLogP of 12.91, 30 rotatable bonds, 6 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(octadecane);bis(trihydroxy(sulfanylidene)-λ5-phosphane);zinc is sourced from PubChem (CID 173005691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).