thallium(1+);tris(3-pyridin-4-ylpyrazol-1-yl)boranuide

C24H19BN9Tl — CID 139175205

IUPACthallium(1+);tris(3-pyridin-4-ylpyrazol-1-yl)boranuide
SMILES[Tl+].c1cc(-c2ccn([BH-](n3ccc(-c4ccncc4)n3)n3ccc(-c4ccncc4)n3)n2)ccn1
InChIInChI=1S/C24H19BN9.Tl/c1-10-26-11-2-19(1)22-7-16-32(29-22)25(33-17-8-23(30-33)20-3-12-27-13-4-20)34-18-9-24(31-34)21-5-14-28-15-6-21;/h1-18,25H;/q-1;+1
InChIKeyFRWWQJLMXUDMHO-UHFFFAOYSA-N
MW648.67 g/mol
LogP2.74
Rot. Bonds6

About thallium(1+);tris(3-pyridin-4-ylpyrazol-1-yl)boranuide

thallium(1+);tris(3-pyridin-4-ylpyrazol-1-yl)boranuide (PubChem CID 139175205) has the molecular formula C24H19BN9Tl and a molecular weight of 648.67 g/mol. Its IUPAC name is thallium(1+);tris(3-pyridin-4-ylpyrazol-1-yl)boranuide.

Molecular Properties

Compound Namethallium(1+);tris(3-pyridin-4-ylpyrazol-1-yl)boranuide
PubChem CID139175205
Molecular FormulaC24H19BN9Tl
Molecular Weight648.67 g/mol
Exact Mass649.16
IUPAC Namethallium(1+);tris(3-pyridin-4-ylpyrazol-1-yl)boranuide
SMILES[Tl+].c1cc(-c2ccn([BH-](n3ccc(-c4ccncc4)n3)n3ccc(-c4ccncc4)n3)n2)ccn1
InChIInChI=1S/C24H19BN9.Tl/c1-10-26-11-2-19(1)22-7-16-32(29-22)25(33-17-8-23(30-33)20-3-12-27-13-4-20)34-18-9-24(31-34)21-5-14-28-15-6-21;/h1-18,25H;/q-1;+1
InChIKeyFRWWQJLMXUDMHO-UHFFFAOYSA-N
XLogP2.74
TPSA92.13 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500648.67
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

US10189845, Example 25
CID 121378423
US10189845, Example 50
CID 121390900
US10189845, Example 26
CID 121390980
US10189845, Example 10
CID 121391095
US10189845, Example 29
CID 121391098
US10189845, Example 12
CID 121391107
US10023570, Example 576
CID 124199889
US10023570, Example 582
CID 124200167
US10023570, Example 581
CID 126740494
Tris(3-pyridin-2-ylpyrazol-1-yl)borane
CID 70902506
3-Methylpyrazol-1-ide;4-phenyl-2-(4-phenyl-2-pyridinyl)pyridine;platinum(2+);3-(trifluoromethyl)pyrazol-1-ide
CID 58711204
4-Methyl-2-(4-methyl-2-pyridinyl)pyridine;3-methylpyrazol-1-ide;platinum(2+);3-(trifluoromethyl)pyrazol-1-ide
CID 58711205

Frequently Asked Questions

What is the IUPAC name of thallium(1+);tris(3-pyridin-4-ylpyrazol-1-yl)boranuide?
The IUPAC name of thallium(1+);tris(3-pyridin-4-ylpyrazol-1-yl)boranuide (CID 139175205) is thallium(1+);tris(3-pyridin-4-ylpyrazol-1-yl)boranuide.
What is the SMILES notation for thallium(1+);tris(3-pyridin-4-ylpyrazol-1-yl)boranuide?
The canonical SMILES for thallium(1+);tris(3-pyridin-4-ylpyrazol-1-yl)boranuide is [Tl+].c1cc(-c2ccn([BH-](n3ccc(-c4ccncc4)n3)n3ccc(-c4ccncc4)n3)n2)ccn1.
What is the InChIKey of thallium(1+);tris(3-pyridin-4-ylpyrazol-1-yl)boranuide?
The InChIKey is FRWWQJLMXUDMHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19BN9.Tl/c1-10-26-11-2-19(1)22-7-16-32(29-22)25(33-17-8-23(30-33)20-3-12-27-13-4-20)34-18-9-24(31-34)21-5-14-28-15-6-21;/h1-18,25H;/q-1;+1.
What are the key properties of thallium(1+);tris(3-pyridin-4-ylpyrazol-1-yl)boranuide?
thallium(1+);tris(3-pyridin-4-ylpyrazol-1-yl)boranuide has a molecular weight of 648.67 g/mol, XLogP of 2.74, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for thallium(1+);tris(3-pyridin-4-ylpyrazol-1-yl)boranuide is sourced from PubChem (CID 139175205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).