(1-butyl-3,5-diphenylpyrazol-4-yl)-bis(3,5-diphenyl-1H-pyrazol-4-yl)borane

C49H41BN6 — CID 54308403

IUPAC(1-butyl-3,5-diphenylpyrazol-4-yl)-bis(3,5-diphenyl-1H-pyrazol-4-yl)borane
SMILESCCCCn1nc(-c2ccccc2)c(B(c2c(-c3ccccc3)n[nH]c2-c2ccccc2)c2c(-c3ccccc3)n[nH]c2-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C49H41BN6/c1-2-3-34-56-49(40-32-20-9-21-33-40)43(48(55-56)39-30-18-8-19-31-39)50(41-44(35-22-10-4-11-23-35)51-52-45(41)36-24-12-5-13-25-36)42-46(37-26-14-6-15-27-37)53-54-47(42)38-28-16-7-17-29-38/h4-33H,2-3,34H2,1H3,(H,51,52)(H,53,54)
InChIKeySJDRGFYICJVIJZ-UHFFFAOYSA-N
MW724.72 g/mol
LogP9.65
Rot. Bonds12

About (1-butyl-3,5-diphenylpyrazol-4-yl)-bis(3,5-diphenyl-1H-pyrazol-4-yl)borane

(1-butyl-3,5-diphenylpyrazol-4-yl)-bis(3,5-diphenyl-1H-pyrazol-4-yl)borane (PubChem CID 54308403) has the molecular formula C49H41BN6 and a molecular weight of 724.72 g/mol. Its IUPAC name is (1-butyl-3,5-diphenylpyrazol-4-yl)-bis(3,5-diphenyl-1H-pyrazol-4-yl)borane.

Molecular Properties

Compound Name(1-butyl-3,5-diphenylpyrazol-4-yl)-bis(3,5-diphenyl-1H-pyrazol-4-yl)borane
PubChem CID54308403
Molecular FormulaC49H41BN6
Molecular Weight724.72 g/mol
Exact Mass724.35
IUPAC Name(1-butyl-3,5-diphenylpyrazol-4-yl)-bis(3,5-diphenyl-1H-pyrazol-4-yl)borane
SMILESCCCCn1nc(-c2ccccc2)c(B(c2c(-c3ccccc3)n[nH]c2-c2ccccc2)c2c(-c3ccccc3)n[nH]c2-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C49H41BN6/c1-2-3-34-56-49(40-32-20-9-21-33-40)43(48(55-56)39-30-18-8-19-31-39)50(41-44(35-22-10-4-11-23-35)51-52-45(41)36-24-12-5-13-25-36)42-46(37-26-14-6-15-27-37)53-54-47(42)38-28-16-7-17-29-38/h4-33H,2-3,34H2,1H3,(H,51,52)(H,53,54)
InChIKeySJDRGFYICJVIJZ-UHFFFAOYSA-N
XLogP9.65
TPSA75.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.72
LogP ≤ 59.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 (1-butyl-3,5-diphenylpyrazol-4-yl)-bis(3,5-diphenyl-1H-pyrazol-4-yl)borane?
The IUPAC name of (1-butyl-3,5-diphenylpyrazol-4-yl)-bis(3,5-diphenyl-1H-pyrazol-4-yl)borane (CID 54308403) is (1-butyl-3,5-diphenylpyrazol-4-yl)-bis(3,5-diphenyl-1H-pyrazol-4-yl)borane.
What is the SMILES notation for (1-butyl-3,5-diphenylpyrazol-4-yl)-bis(3,5-diphenyl-1H-pyrazol-4-yl)borane?
The canonical SMILES for (1-butyl-3,5-diphenylpyrazol-4-yl)-bis(3,5-diphenyl-1H-pyrazol-4-yl)borane is CCCCn1nc(-c2ccccc2)c(B(c2c(-c3ccccc3)n[nH]c2-c2ccccc2)c2c(-c3ccccc3)n[nH]c2-c2ccccc2)c1-c1ccccc1.
What is the InChIKey of (1-butyl-3,5-diphenylpyrazol-4-yl)-bis(3,5-diphenyl-1H-pyrazol-4-yl)borane?
The InChIKey is SJDRGFYICJVIJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H41BN6/c1-2-3-34-56-49(40-32-20-9-21-33-40)43(48(55-56)39-30-18-8-19-31-39)50(41-44(35-22-10-4-11-23-35)51-52-45(41)36-24-12-5-13-25-36)42-46(37-26-14-6-15-27-37)53-54-47(42)38-28-16-7-17-29-38/h4-33H,2-3,34H2,1H3,(H,51,52)(H,53,54).
What are the key properties of (1-butyl-3,5-diphenylpyrazol-4-yl)-bis(3,5-diphenyl-1H-pyrazol-4-yl)borane?
(1-butyl-3,5-diphenylpyrazol-4-yl)-bis(3,5-diphenyl-1H-pyrazol-4-yl)borane has a molecular weight of 724.72 g/mol, XLogP of 9.65, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-butyl-3,5-diphenylpyrazol-4-yl)-bis(3,5-diphenyl-1H-pyrazol-4-yl)borane is sourced from PubChem (CID 54308403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).