tris(3,5-diphenyl-1H-pyrazol-4-yl)borane

C45H33BN6 — CID 54132821

IUPACtris(3,5-diphenyl-1H-pyrazol-4-yl)borane
SMILESc1ccc(-c2n[nH]c(-c3ccccc3)c2B(c2c(-c3ccccc3)n[nH]c2-c2ccccc2)c2c(-c3ccccc3)n[nH]c2-c2ccccc2)cc1
InChIInChI=1S/C45H33BN6/c1-7-19-31(20-8-1)40-37(41(48-47-40)32-21-9-2-10-22-32)46(38-42(33-23-11-3-12-24-33)49-50-43(38)34-25-13-4-14-26-34)39-44(35-27-15-5-16-28-35)51-52-45(39)36-29-17-6-18-30-36/h1-30H,(H,47,48)(H,49,50)(H,51,52)
InChIKeyNVNYYPKAIOXIAR-UHFFFAOYSA-N
MW668.61 g/mol
LogP8.37
Rot. Bonds9

About tris(3,5-diphenyl-1H-pyrazol-4-yl)borane

tris(3,5-diphenyl-1H-pyrazol-4-yl)borane (PubChem CID 54132821) has the molecular formula C45H33BN6 and a molecular weight of 668.61 g/mol. Its IUPAC name is tris(3,5-diphenyl-1H-pyrazol-4-yl)borane.

Molecular Properties

Compound Nametris(3,5-diphenyl-1H-pyrazol-4-yl)borane
PubChem CID54132821
Molecular FormulaC45H33BN6
Molecular Weight668.61 g/mol
Exact Mass668.29
IUPAC Nametris(3,5-diphenyl-1H-pyrazol-4-yl)borane
SMILESc1ccc(-c2n[nH]c(-c3ccccc3)c2B(c2c(-c3ccccc3)n[nH]c2-c2ccccc2)c2c(-c3ccccc3)n[nH]c2-c2ccccc2)cc1
InChIInChI=1S/C45H33BN6/c1-7-19-31(20-8-1)40-37(41(48-47-40)32-21-9-2-10-22-32)46(38-42(33-23-11-3-12-24-33)49-50-43(38)34-25-13-4-14-26-34)39-44(35-27-15-5-16-28-35)51-52-45(39)36-29-17-6-18-30-36/h1-30H,(H,47,48)(H,49,50)(H,51,52)
InChIKeyNVNYYPKAIOXIAR-UHFFFAOYSA-N
XLogP8.37
TPSA86.04 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.61
LogP ≤ 58.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tris(3,5-diphenyl-1H-pyrazol-4-yl)borane?
The IUPAC name of tris(3,5-diphenyl-1H-pyrazol-4-yl)borane (CID 54132821) is tris(3,5-diphenyl-1H-pyrazol-4-yl)borane.
What is the SMILES notation for tris(3,5-diphenyl-1H-pyrazol-4-yl)borane?
The canonical SMILES for tris(3,5-diphenyl-1H-pyrazol-4-yl)borane is c1ccc(-c2n[nH]c(-c3ccccc3)c2B(c2c(-c3ccccc3)n[nH]c2-c2ccccc2)c2c(-c3ccccc3)n[nH]c2-c2ccccc2)cc1.
What is the InChIKey of tris(3,5-diphenyl-1H-pyrazol-4-yl)borane?
The InChIKey is NVNYYPKAIOXIAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H33BN6/c1-7-19-31(20-8-1)40-37(41(48-47-40)32-21-9-2-10-22-32)46(38-42(33-23-11-3-12-24-33)49-50-43(38)34-25-13-4-14-26-34)39-44(35-27-15-5-16-28-35)51-52-45(39)36-29-17-6-18-30-36/h1-30H,(H,47,48)(H,49,50)(H,51,52).
What are the key properties of tris(3,5-diphenyl-1H-pyrazol-4-yl)borane?
tris(3,5-diphenyl-1H-pyrazol-4-yl)borane has a molecular weight of 668.61 g/mol, XLogP of 8.37, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tris(3,5-diphenyl-1H-pyrazol-4-yl)borane is sourced from PubChem (CID 54132821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).