[tetrakis(4-methylphenyl)-λ5-stibanyl] 3,4-difluorobenzoate

C35H31F2O2Sb — CID 164890433

IUPAC[tetrakis(4-methylphenyl)-λ5-stibanyl] 3,4-difluorobenzoate
SMILESCc1ccc([Sb](OC(=O)c2ccc(F)c(F)c2)(c2ccc(C)cc2)(c2ccc(C)cc2)c2ccc(C)cc2)cc1
InChIInChI=1S/C7H4F2O2.4C7H7.Sb/c8-5-2-1-4(7(10)11)3-6(5)9;4*1-7-5-3-2-4-6-7;/h1-3H,(H,10,11);4*3-6H,1H3;/q;;;;;+1/p-1
InChIKeyVRWGGYMYUNEODG-UHFFFAOYSA-M
MW643.39 g/mol
LogP5.88
Rot. Bonds6

About [tetrakis(4-methylphenyl)-λ5-stibanyl] 3,4-difluorobenzoate

[tetrakis(4-methylphenyl)-λ5-stibanyl] 3,4-difluorobenzoate (PubChem CID 164890433) has the molecular formula C35H31F2O2Sb and a molecular weight of 643.39 g/mol. Its IUPAC name is [tetrakis(4-methylphenyl)-λ5-stibanyl] 3,4-difluorobenzoate.

Molecular Properties

Compound Name[tetrakis(4-methylphenyl)-λ5-stibanyl] 3,4-difluorobenzoate
PubChem CID164890433
Molecular FormulaC35H31F2O2Sb
Molecular Weight643.39 g/mol
Exact Mass642.13
IUPAC Name[tetrakis(4-methylphenyl)-λ5-stibanyl] 3,4-difluorobenzoate
SMILESCc1ccc([Sb](OC(=O)c2ccc(F)c(F)c2)(c2ccc(C)cc2)(c2ccc(C)cc2)c2ccc(C)cc2)cc1
InChIInChI=1S/C7H4F2O2.4C7H7.Sb/c8-5-2-1-4(7(10)11)3-6(5)9;4*1-7-5-3-2-4-6-7;/h1-3H,(H,10,11);4*3-6H,1H3;/q;;;;;+1/p-1
InChIKeyVRWGGYMYUNEODG-UHFFFAOYSA-M
XLogP5.88
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.39
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Aluminum benzoate
CID 68387
Stannane, benzoyloxytriphenyl-
CID 16684201
Benzoic acid, iron(3+) salt (3:1)
CID 161074
[Dibutyl-(2,3-difluorobenzoyl)oxy-stannyl] 2,3-difluorobenzoate
CID 16683576
Triphenylsilyl benzoate
CID 12568332
Stannane, bis(benzoyloxy)diphenyl-
CID 16683523
[Diethyl-(4-fluorobenzoyl)oxy-stannyl] 4-fluorobenzoate
CID 16683575
Bis(4-fluorobenzoyl) peroxide
CID 12413894
(Benzoyloxy)(diphenyl)bismuthine
CID 16683123
[Dibutyl-(3-fluorobenzoyl)oxy-stannyl] 3-fluorobenzoate
CID 16683187
[Dibutyl-(2,6-difluorobenzoyl)oxy-stannyl] 2,6-difluorobenzoate
CID 16683188
1,3-Bis((2,6-difluorobenzoyl)oxy)-1,1,3,3-tetraethyldistannoxane
CID 16683196

Frequently Asked Questions

What is the IUPAC name of [tetrakis(4-methylphenyl)-λ5-stibanyl] 3,4-difluorobenzoate?
The IUPAC name of [tetrakis(4-methylphenyl)-λ5-stibanyl] 3,4-difluorobenzoate (CID 164890433) is [tetrakis(4-methylphenyl)-λ5-stibanyl] 3,4-difluorobenzoate.
What is the SMILES notation for [tetrakis(4-methylphenyl)-λ5-stibanyl] 3,4-difluorobenzoate?
The canonical SMILES for [tetrakis(4-methylphenyl)-λ5-stibanyl] 3,4-difluorobenzoate is Cc1ccc([Sb](OC(=O)c2ccc(F)c(F)c2)(c2ccc(C)cc2)(c2ccc(C)cc2)c2ccc(C)cc2)cc1.
What is the InChIKey of [tetrakis(4-methylphenyl)-λ5-stibanyl] 3,4-difluorobenzoate?
The InChIKey is VRWGGYMYUNEODG-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H4F2O2.4C7H7.Sb/c8-5-2-1-4(7(10)11)3-6(5)9;4*1-7-5-3-2-4-6-7;/h1-3H,(H,10,11);4*3-6H,1H3;/q;;;;;+1/p-1.
What are the key properties of [tetrakis(4-methylphenyl)-λ5-stibanyl] 3,4-difluorobenzoate?
[tetrakis(4-methylphenyl)-λ5-stibanyl] 3,4-difluorobenzoate has a molecular weight of 643.39 g/mol, XLogP of 5.88, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [tetrakis(4-methylphenyl)-λ5-stibanyl] 3,4-difluorobenzoate is sourced from PubChem (CID 164890433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).