[tris(4-methylphenyl)-(pyridine-3-carbonyloxy)-λ5-stibanyl] pyridine-3-carboxylate

C33H29N2O4Sb — CID 16696458

IUPAC[tris(4-methylphenyl)-(pyridine-3-carbonyloxy)-λ5-stibanyl] pyridine-3-carboxylate
SMILESCc1ccc([Sb](OC(=O)c2cccnc2)(OC(=O)c2cccnc2)(c2ccc(C)cc2)c2ccc(C)cc2)cc1
InChIInChI=1S/3C7H7.2C6H5NO2.Sb/c3*1-7-5-3-2-4-6-7;2*8-6(9)5-2-1-3-7-4-5;/h3*3-6H,1H3;2*1-4H,(H,8,9);/q;;;;;+2/p-2
InChIKeyBTDHLIWAOVCQKU-UHFFFAOYSA-L
MW639.37 g/mol
LogP4.53
Rot. Bonds7

About [tris(4-methylphenyl)-(pyridine-3-carbonyloxy)-λ5-stibanyl] pyridine-3-carboxylate

[tris(4-methylphenyl)-(pyridine-3-carbonyloxy)-λ5-stibanyl] pyridine-3-carboxylate (PubChem CID 16696458) has the molecular formula C33H29N2O4Sb and a molecular weight of 639.37 g/mol. Its IUPAC name is [tris(4-methylphenyl)-(pyridine-3-carbonyloxy)-λ5-stibanyl] pyridine-3-carboxylate.

Molecular Properties

Compound Name[tris(4-methylphenyl)-(pyridine-3-carbonyloxy)-λ5-stibanyl] pyridine-3-carboxylate
PubChem CID16696458
Molecular FormulaC33H29N2O4Sb
Molecular Weight639.37 g/mol
Exact Mass638.12
IUPAC Name[tris(4-methylphenyl)-(pyridine-3-carbonyloxy)-λ5-stibanyl] pyridine-3-carboxylate
SMILESCc1ccc([Sb](OC(=O)c2cccnc2)(OC(=O)c2cccnc2)(c2ccc(C)cc2)c2ccc(C)cc2)cc1
InChIInChI=1S/3C7H7.2C6H5NO2.Sb/c3*1-7-5-3-2-4-6-7;2*8-6(9)5-2-1-3-7-4-5;/h3*3-6H,1H3;2*1-4H,(H,8,9);/q;;;;;+2/p-2
InChIKeyBTDHLIWAOVCQKU-UHFFFAOYSA-L
XLogP4.53
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500639.37
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Niacin aluminum
CID 16098
Chromium nicotinate
CID 9909912
Hepronicate
CID 3588
Nicotinic anhydride
CID 85607
pyridinium, 3-carboxy-1-(phenylmethyl)-, inner salt
CID 85230
Tributyl(nicotinoyloxy)stannane
CID 16684183
3-methyl-N'-[(pyridin-3-ylcarbonyl)oxy]benzenecarboximidamide
CID 9587501
Chromium dinicotinate glycinate
CID 11726609
Magnesium nicotinate
CID 23472
Nicotinic acid, trimethylene ester
CID 57365
Nicotinic acid, pentamethylene ester
CID 59179
Nicotinic acid, tetramethylene ester
CID 59189

Frequently Asked Questions

What is the IUPAC name of [tris(4-methylphenyl)-(pyridine-3-carbonyloxy)-λ5-stibanyl] pyridine-3-carboxylate?
The IUPAC name of [tris(4-methylphenyl)-(pyridine-3-carbonyloxy)-λ5-stibanyl] pyridine-3-carboxylate (CID 16696458) is [tris(4-methylphenyl)-(pyridine-3-carbonyloxy)-λ5-stibanyl] pyridine-3-carboxylate.
What is the SMILES notation for [tris(4-methylphenyl)-(pyridine-3-carbonyloxy)-λ5-stibanyl] pyridine-3-carboxylate?
The canonical SMILES for [tris(4-methylphenyl)-(pyridine-3-carbonyloxy)-λ5-stibanyl] pyridine-3-carboxylate is Cc1ccc([Sb](OC(=O)c2cccnc2)(OC(=O)c2cccnc2)(c2ccc(C)cc2)c2ccc(C)cc2)cc1.
What is the InChIKey of [tris(4-methylphenyl)-(pyridine-3-carbonyloxy)-λ5-stibanyl] pyridine-3-carboxylate?
The InChIKey is BTDHLIWAOVCQKU-UHFFFAOYSA-L. The full InChI is InChI=1S/3C7H7.2C6H5NO2.Sb/c3*1-7-5-3-2-4-6-7;2*8-6(9)5-2-1-3-7-4-5;/h3*3-6H,1H3;2*1-4H,(H,8,9);/q;;;;;+2/p-2.
What are the key properties of [tris(4-methylphenyl)-(pyridine-3-carbonyloxy)-λ5-stibanyl] pyridine-3-carboxylate?
[tris(4-methylphenyl)-(pyridine-3-carbonyloxy)-λ5-stibanyl] pyridine-3-carboxylate has a molecular weight of 639.37 g/mol, XLogP of 4.53, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [tris(4-methylphenyl)-(pyridine-3-carbonyloxy)-λ5-stibanyl] pyridine-3-carboxylate is sourced from PubChem (CID 16696458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).