diphenyltin(2+);bis(octadec-9-enoate)

C48H76O4Sn — CID 159227048

IUPACdiphenyltin(2+);bis(octadec-9-enoate)
SMILESCCCCCCCCC=CCCCCCCCC(=O)[O-].CCCCCCCCC=CCCCCCCCC(=O)[O-].c1ccc([Sn+2]c2ccccc2)cc1
InChIInChI=1S/2C18H34O2.2C6H5.Sn/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;2*1-2-4-6-5-3-1;/h2*9-10H,2-8,11-17H2,1H3,(H,19,20);2*1-5H;/q;;;;+2/p-2
InChIKeyKSKOKDZZYAMGNS-UHFFFAOYSA-L
MW835.84 g/mol
LogP10.89
Rot. Bonds32

About diphenyltin(2+);bis(octadec-9-enoate)

diphenyltin(2+);bis(octadec-9-enoate) (PubChem CID 159227048) has the molecular formula C48H76O4Sn and a molecular weight of 835.84 g/mol. Its IUPAC name is diphenyltin(2+);bis(octadec-9-enoate).

Molecular Properties

Compound Namediphenyltin(2+);bis(octadec-9-enoate)
PubChem CID159227048
Molecular FormulaC48H76O4Sn
Molecular Weight835.84 g/mol
Exact Mass836.48
IUPAC Namediphenyltin(2+);bis(octadec-9-enoate)
SMILESCCCCCCCCC=CCCCCCCCC(=O)[O-].CCCCCCCCC=CCCCCCCCC(=O)[O-].c1ccc([Sn+2]c2ccccc2)cc1
InChIInChI=1S/2C18H34O2.2C6H5.Sn/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;2*1-2-4-6-5-3-1;/h2*9-10H,2-8,11-17H2,1H3,(H,19,20);2*1-5H;/q;;;;+2/p-2
InChIKeyKSKOKDZZYAMGNS-UHFFFAOYSA-L
XLogP10.89
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds32
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500835.84
LogP ≤ 510.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

dilithium;(Z)-octadec-9-enoate;benzoate
CID 69380584
(E)-triacont-15-enoate
CID 59800253
hexakis((Z)-octadec-9-enoate);uranium
CID 173422763
tris((Z)-icos-11-enoate);neodymium(3+)
CID 175691985
(10Z,13Z,16Z)-docosa-10,13,16-trienoate
CID 86289994
(8Z,11Z,14Z,17Z)-tricosa-8,11,14,17-tetraenoate
CID 140590497
(11Z,14Z,17Z,20Z)-hexacosa-11,14,17,20-tetraenoate
CID 86289180
cobalt(2+);(Z)-octadec-9-enoate
CID 20839514
iron(3+);(Z)-octadec-9-enoate
CID 22297787
tris(octadec-9-enoate);thulium(3+)
CID 173065522
lithium (Z)-octadec-9-enoate
CID 23673654
tris((Z)-icos-9-enoate);scandium(3+)
CID 175691845

Frequently Asked Questions

What is the IUPAC name of diphenyltin(2+);bis(octadec-9-enoate)?
The IUPAC name of diphenyltin(2+);bis(octadec-9-enoate) (CID 159227048) is diphenyltin(2+);bis(octadec-9-enoate).
What is the SMILES notation for diphenyltin(2+);bis(octadec-9-enoate)?
The canonical SMILES for diphenyltin(2+);bis(octadec-9-enoate) is CCCCCCCCC=CCCCCCCCC(=O)[O-].CCCCCCCCC=CCCCCCCCC(=O)[O-].c1ccc([Sn+2]c2ccccc2)cc1.
What is the InChIKey of diphenyltin(2+);bis(octadec-9-enoate)?
The InChIKey is KSKOKDZZYAMGNS-UHFFFAOYSA-L. The full InChI is InChI=1S/2C18H34O2.2C6H5.Sn/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;2*1-2-4-6-5-3-1;/h2*9-10H,2-8,11-17H2,1H3,(H,19,20);2*1-5H;/q;;;;+2/p-2.
What are the key properties of diphenyltin(2+);bis(octadec-9-enoate)?
diphenyltin(2+);bis(octadec-9-enoate) has a molecular weight of 835.84 g/mol, XLogP of 10.89, 32 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diphenyltin(2+);bis(octadec-9-enoate) is sourced from PubChem (CID 159227048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).