tris(2-cyanobenzoate);indium(3+)

C24H12InN3O6 — CID 22604626

IUPACtris(2-cyanobenzoate);indium(3+)
SMILESN#Cc1ccccc1C(=O)[O-].N#Cc1ccccc1C(=O)[O-].N#Cc1ccccc1C(=O)[O-].[In+3]
InChIInChI=1S/3C8H5NO2.In/c3*9-5-6-3-1-2-4-7(6)8(10)11;/h3*1-4H,(H,10,11);/q;;;+3/p-3
InChIKeyJMKRBLNRTFAEIQ-UHFFFAOYSA-K
MW553.19 g/mol
LogP-0.62
Rot. Bonds3

About tris(2-cyanobenzoate);indium(3+)

tris(2-cyanobenzoate);indium(3+) (PubChem CID 22604626) has the molecular formula C24H12InN3O6 and a molecular weight of 553.19 g/mol. Its IUPAC name is tris(2-cyanobenzoate);indium(3+).

Molecular Properties

Compound Nametris(2-cyanobenzoate);indium(3+)
PubChem CID22604626
Molecular FormulaC24H12InN3O6
Molecular Weight553.19 g/mol
Exact Mass552.98
IUPAC Nametris(2-cyanobenzoate);indium(3+)
SMILESN#Cc1ccccc1C(=O)[O-].N#Cc1ccccc1C(=O)[O-].N#Cc1ccccc1C(=O)[O-].[In+3]
InChIInChI=1S/3C8H5NO2.In/c3*9-5-6-3-1-2-4-7(6)8(10)11;/h3*1-4H,(H,10,11);/q;;;+3/p-3
InChIKeyJMKRBLNRTFAEIQ-UHFFFAOYSA-K
XLogP-0.62
TPSA191.76 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.19
LogP ≤ 5-0.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

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3-(2-cyanophenyl)-3-phenylprop-2-enoic acid
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strontium;barium(2+);phthalate;zirconium(4+)
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Frequently Asked Questions

What is the IUPAC name of tris(2-cyanobenzoate);indium(3+)?
The IUPAC name of tris(2-cyanobenzoate);indium(3+) (CID 22604626) is tris(2-cyanobenzoate);indium(3+).
What is the SMILES notation for tris(2-cyanobenzoate);indium(3+)?
The canonical SMILES for tris(2-cyanobenzoate);indium(3+) is N#Cc1ccccc1C(=O)[O-].N#Cc1ccccc1C(=O)[O-].N#Cc1ccccc1C(=O)[O-].[In+3].
What is the InChIKey of tris(2-cyanobenzoate);indium(3+)?
The InChIKey is JMKRBLNRTFAEIQ-UHFFFAOYSA-K. The full InChI is InChI=1S/3C8H5NO2.In/c3*9-5-6-3-1-2-4-7(6)8(10)11;/h3*1-4H,(H,10,11);/q;;;+3/p-3.
What are the key properties of tris(2-cyanobenzoate);indium(3+)?
tris(2-cyanobenzoate);indium(3+) has a molecular weight of 553.19 g/mol, XLogP of -0.62, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2-cyanobenzoate);indium(3+) is sourced from PubChem (CID 22604626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).