1,5-diphenyl-4,8-bis(3-phenylpyrazol-1-yl)pyrazabole

C36H28B2N8 — CID 139059623

IUPAC—
SMILESc1ccc(-c2ccn([B@-]3n4c(-c5ccccc5)cc[n+]4[B@@-](n4ccc(-c5ccccc5)n4)n4c(-c5ccccc5)cc[n+]43)n2)cc1
InChIInChI=1S/C36H28B2N8/c1-5-13-29(14-6-1)33-21-25-41(39-33)37-43-27-23-36(32-19-11-4-12-20-32)46(43)38(42-26-22-34(40-42)30-15-7-2-8-16-30)44-28-24-35(45(37)44)31-17-9-3-10-18-31/h1-28H
InChIKeyIXLQXKUFHLCIMI-UHFFFAOYSA-N
MW594.30 g/mol
LogP5.10
Rot. Bonds6

About 1,5-diphenyl-4,8-bis(3-phenylpyrazol-1-yl)pyrazabole

1,5-diphenyl-4,8-bis(3-phenylpyrazol-1-yl)pyrazabole (PubChem CID 139059623) has the molecular formula C36H28B2N8 and a molecular weight of 594.30 g/mol.

Molecular Properties

Compound Name1,5-diphenyl-4,8-bis(3-phenylpyrazol-1-yl)pyrazabole
PubChem CID139059623
Molecular FormulaC36H28B2N8
Molecular Weight594.30 g/mol
Exact Mass594.26
IUPAC Name—
SMILESc1ccc(-c2ccn([B@-]3n4c(-c5ccccc5)cc[n+]4[B@@-](n4ccc(-c5ccccc5)n4)n4c(-c5ccccc5)cc[n+]43)n2)cc1
InChIInChI=1S/C36H28B2N8/c1-5-13-29(14-6-1)33-21-25-41(39-33)37-43-27-23-36(32-19-11-4-12-20-32)46(43)38(42-26-22-34(40-42)30-15-7-2-8-16-30)44-28-24-35(45(37)44)31-17-9-3-10-18-31/h1-28H
InChIKeyIXLQXKUFHLCIMI-UHFFFAOYSA-N
XLogP5.10
TPSA53.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.30
LogP ≤ 55.10
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

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
CID 118855574
CID 118855574
Potassium tri(indazol-1-yl)boranuide
CID 134910198
[Tetrakis(3-phenyl-1H-pyrazol-1-yl)borato]thallium(I)
CID 139062354
CID 139065503
CID 139065503
CID 139065798
CID 139065798
cyclo-Tris(mu~2~-3-phenyl-1H-pyrazole)tricopper(I)
CID 139069871
3-(4-Fluorophenyl)-1H-pyrazole-5-(4-fluorophenyl)-1H-pyrazole (1/1)
CID 139086849
Bis(copper(1+));ethene;bis(tris[3-(2,4,6-trimethylphenyl)pyrazol-1-yl]boranuide)
CID 139099003

Frequently Asked Questions

What is the IUPAC name of 1,5-diphenyl-4,8-bis(3-phenylpyrazol-1-yl)pyrazabole?
The IUPAC name of 1,5-diphenyl-4,8-bis(3-phenylpyrazol-1-yl)pyrazabole (CID 139059623) is not available.
What is the SMILES notation for 1,5-diphenyl-4,8-bis(3-phenylpyrazol-1-yl)pyrazabole?
The canonical SMILES for 1,5-diphenyl-4,8-bis(3-phenylpyrazol-1-yl)pyrazabole is c1ccc(-c2ccn([B@-]3n4c(-c5ccccc5)cc[n+]4[B@@-](n4ccc(-c5ccccc5)n4)n4c(-c5ccccc5)cc[n+]43)n2)cc1.
What is the InChIKey of 1,5-diphenyl-4,8-bis(3-phenylpyrazol-1-yl)pyrazabole?
The InChIKey is IXLQXKUFHLCIMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H28B2N8/c1-5-13-29(14-6-1)33-21-25-41(39-33)37-43-27-23-36(32-19-11-4-12-20-32)46(43)38(42-26-22-34(40-42)30-15-7-2-8-16-30)44-28-24-35(45(37)44)31-17-9-3-10-18-31/h1-28H.
What are the key properties of 1,5-diphenyl-4,8-bis(3-phenylpyrazol-1-yl)pyrazabole?
1,5-diphenyl-4,8-bis(3-phenylpyrazol-1-yl)pyrazabole has a molecular weight of 594.30 g/mol, XLogP of 5.10, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-diphenyl-4,8-bis(3-phenylpyrazol-1-yl)pyrazabole is sourced from PubChem (CID 139059623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).