tetrakis(3-phenylpyrazol-1-yl)boranuide;thallium(1+)

C36H28BN8Tl — CID 139062354

IUPACtetrakis(3-phenylpyrazol-1-yl)boranuide;thallium(1+)
SMILES[Tl+].c1ccc(-c2ccn([B-](n3ccc(-c4ccccc4)n3)(n3ccc(-c4ccccc4)n3)n3ccc(-c4ccccc4)n3)n2)cc1
InChIInChI=1S/C36H28BN8.Tl/c1-5-13-29(14-6-1)33-21-25-42(38-33)37(43-26-22-34(39-43)30-15-7-2-8-16-30,44-27-23-35(40-44)31-17-9-3-10-18-31)45-28-24-36(41-45)32-19-11-4-12-20-32;/h1-28H;/q-1;+1
InChIKeyMZDIQDZSPCEUBS-UHFFFAOYSA-N
MW787.87 g/mol
LogP6.69
Rot. Bonds8

About tetrakis(3-phenylpyrazol-1-yl)boranuide;thallium(1+)

tetrakis(3-phenylpyrazol-1-yl)boranuide;thallium(1+) (PubChem CID 139062354) has the molecular formula C36H28BN8Tl and a molecular weight of 787.87 g/mol. Its IUPAC name is tetrakis(3-phenylpyrazol-1-yl)boranuide;thallium(1+).

Molecular Properties

Compound Nametetrakis(3-phenylpyrazol-1-yl)boranuide;thallium(1+)
PubChem CID139062354
Molecular FormulaC36H28BN8Tl
Molecular Weight787.87 g/mol
Exact Mass788.23
IUPAC Nametetrakis(3-phenylpyrazol-1-yl)boranuide;thallium(1+)
SMILES[Tl+].c1ccc(-c2ccn([B-](n3ccc(-c4ccccc4)n3)(n3ccc(-c4ccccc4)n3)n3ccc(-c4ccccc4)n3)n2)cc1
InChIInChI=1S/C36H28BN8.Tl/c1-5-13-29(14-6-1)33-21-25-42(38-33)37(43-26-22-34(39-43)30-15-7-2-8-16-30,44-27-23-35(40-44)31-17-9-3-10-18-31)45-28-24-36(41-45)32-19-11-4-12-20-32;/h1-28H;/q-1;+1
InChIKeyMZDIQDZSPCEUBS-UHFFFAOYSA-N
XLogP6.69
TPSA71.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500787.87
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

Tris(3-phenylpyrazol-1-yl)borane
CID 57404108
Tri(indazol-1-yl)borane
CID 91134491
Tris(3-benzyl-4-phenylpyrazol-1-yl)borane
CID 91142144
Tris(3-benzhydrylpyrazol-1-yl)borane
CID 91190656
MesTpCu(THF)
CID 118855571
MesTpCuIICl
CID 118855573
CID 118855574
CID 118855574
MesTpCu(CNAr)
CID 118855575
CID 118855579
CID 118855579
1,5-Diphenyl-4,8-bis(3-phenylpyrazol-1-yl)pyrazabole
CID 139059623
CID 139065798
CID 139065798
cyclo-Tris(mu~2~-3-phenyl-1H-pyrazole)tricopper(I)
CID 139069871

Frequently Asked Questions

What is the IUPAC name of tetrakis(3-phenylpyrazol-1-yl)boranuide;thallium(1+)?
The IUPAC name of tetrakis(3-phenylpyrazol-1-yl)boranuide;thallium(1+) (CID 139062354) is tetrakis(3-phenylpyrazol-1-yl)boranuide;thallium(1+).
What is the SMILES notation for tetrakis(3-phenylpyrazol-1-yl)boranuide;thallium(1+)?
The canonical SMILES for tetrakis(3-phenylpyrazol-1-yl)boranuide;thallium(1+) is [Tl+].c1ccc(-c2ccn([B-](n3ccc(-c4ccccc4)n3)(n3ccc(-c4ccccc4)n3)n3ccc(-c4ccccc4)n3)n2)cc1.
What is the InChIKey of tetrakis(3-phenylpyrazol-1-yl)boranuide;thallium(1+)?
The InChIKey is MZDIQDZSPCEUBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H28BN8.Tl/c1-5-13-29(14-6-1)33-21-25-42(38-33)37(43-26-22-34(39-43)30-15-7-2-8-16-30,44-27-23-35(40-44)31-17-9-3-10-18-31)45-28-24-36(41-45)32-19-11-4-12-20-32;/h1-28H;/q-1;+1.
What are the key properties of tetrakis(3-phenylpyrazol-1-yl)boranuide;thallium(1+)?
tetrakis(3-phenylpyrazol-1-yl)boranuide;thallium(1+) has a molecular weight of 787.87 g/mol, XLogP of 6.69, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(3-phenylpyrazol-1-yl)boranuide;thallium(1+) is sourced from PubChem (CID 139062354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).