[tetrakis(4-methylphenyl)-λ5-stibanyl] 2,3-difluorobenzoate

C35H31F2O2Sb — CID 164890429

IUPAC[tetrakis(4-methylphenyl)-λ5-stibanyl] 2,3-difluorobenzoate
SMILESCc1ccc([Sb](OC(=O)c2cccc(F)c2F)(c2ccc(C)cc2)(c2ccc(C)cc2)c2ccc(C)cc2)cc1
InChIInChI=1S/C7H4F2O2.4C7H7.Sb/c8-5-3-1-2-4(6(5)9)7(10)11;4*1-7-5-3-2-4-6-7;/h1-3H,(H,10,11);4*3-6H,1H3;/q;;;;;+1/p-1
InChIKeyFXOCPQATVAOCIB-UHFFFAOYSA-M
MW643.39 g/mol
LogP5.88
Rot. Bonds6

About [tetrakis(4-methylphenyl)-λ5-stibanyl] 2,3-difluorobenzoate

[tetrakis(4-methylphenyl)-λ5-stibanyl] 2,3-difluorobenzoate (PubChem CID 164890429) has the molecular formula C35H31F2O2Sb and a molecular weight of 643.39 g/mol. Its IUPAC name is [tetrakis(4-methylphenyl)-λ5-stibanyl] 2,3-difluorobenzoate.

Molecular Properties

Compound Name[tetrakis(4-methylphenyl)-λ5-stibanyl] 2,3-difluorobenzoate
PubChem CID164890429
Molecular FormulaC35H31F2O2Sb
Molecular Weight643.39 g/mol
Exact Mass642.13
IUPAC Name[tetrakis(4-methylphenyl)-λ5-stibanyl] 2,3-difluorobenzoate
SMILESCc1ccc([Sb](OC(=O)c2cccc(F)c2F)(c2ccc(C)cc2)(c2ccc(C)cc2)c2ccc(C)cc2)cc1
InChIInChI=1S/C7H4F2O2.4C7H7.Sb/c8-5-3-1-2-4(6(5)9)7(10)11;4*1-7-5-3-2-4-6-7;/h1-3H,(H,10,11);4*3-6H,1H3;/q;;;;;+1/p-1
InChIKeyFXOCPQATVAOCIB-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

[tetrakis(4-methylphenyl)-λ5-stibanyl] 2,3,4,5,6-pentafluorobenzoate
CID 16711050
ethyl 2,3-difluorobenzoate
CID 2761174
acetyl 2,3-difluorobenzoate
CID 150014142
bis(tetraphenyl-λ5-stibanyl) benzene-1,2-dicarboxylate
CID 16716661
1-phenylethyl 2,3-difluorobenzoate
CID 62865632
2,3-difluoro-N-(2-fluoro-4-methylphenyl)benzamide
CID 62648850
(2,3-difluorophenyl)-(3-methylphenyl)methanone
CID 63987550
2,3-difluorobenzoyl bromide
CID 91168195
benzyl 2,3-difluorobenzoate
CID 62867579
2,3-difluoro-N-(3-methoxypropyl)benzamide
CID 62650844
[1-(2,3-difluorophenyl)-2-methyl-1-oxopropan-2-yl] acetate
CID 146010050
3-fluoro-2-[(4-methylphenyl)methylamino]benzoic acid
CID 62648664

Frequently Asked Questions

What is the IUPAC name of [tetrakis(4-methylphenyl)-λ5-stibanyl] 2,3-difluorobenzoate?
The IUPAC name of [tetrakis(4-methylphenyl)-λ5-stibanyl] 2,3-difluorobenzoate (CID 164890429) is [tetrakis(4-methylphenyl)-λ5-stibanyl] 2,3-difluorobenzoate.
What is the SMILES notation for [tetrakis(4-methylphenyl)-λ5-stibanyl] 2,3-difluorobenzoate?
The canonical SMILES for [tetrakis(4-methylphenyl)-λ5-stibanyl] 2,3-difluorobenzoate is Cc1ccc([Sb](OC(=O)c2cccc(F)c2F)(c2ccc(C)cc2)(c2ccc(C)cc2)c2ccc(C)cc2)cc1.
What is the InChIKey of [tetrakis(4-methylphenyl)-λ5-stibanyl] 2,3-difluorobenzoate?
The InChIKey is FXOCPQATVAOCIB-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H4F2O2.4C7H7.Sb/c8-5-3-1-2-4(6(5)9)7(10)11;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] 2,3-difluorobenzoate?
[tetrakis(4-methylphenyl)-λ5-stibanyl] 2,3-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] 2,3-difluorobenzoate is sourced from PubChem (CID 164890429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).