tris(3,5-diphenylpyrazol-1-yl)borane

C45H33BN6 — CID 91278876

IUPACtris(3,5-diphenylpyrazol-1-yl)borane
SMILESc1ccc(-c2cc(-c3ccccc3)n(B(n3nc(-c4ccccc4)cc3-c3ccccc3)n3nc(-c4ccccc4)cc3-c3ccccc3)n2)cc1
InChIInChI=1S/C45H33BN6/c1-7-19-34(20-8-1)40-31-43(37-25-13-4-14-26-37)50(47-40)46(51-44(38-27-15-5-16-28-38)32-41(48-51)35-21-9-2-10-22-35)52-45(39-29-17-6-18-30-39)33-42(49-52)36-23-11-3-12-24-36/h1-33H
InChIKeyDIKFBGMXYNWROK-UHFFFAOYSA-N
MW668.61 g/mol
LogP10.21
Rot. Bonds9

About tris(3,5-diphenylpyrazol-1-yl)borane

tris(3,5-diphenylpyrazol-1-yl)borane (PubChem CID 91278876) has the molecular formula C45H33BN6 and a molecular weight of 668.61 g/mol. Its IUPAC name is tris(3,5-diphenylpyrazol-1-yl)borane.

Molecular Properties

Compound Nametris(3,5-diphenylpyrazol-1-yl)borane
PubChem CID91278876
Molecular FormulaC45H33BN6
Molecular Weight668.61 g/mol
Exact Mass668.29
IUPAC Nametris(3,5-diphenylpyrazol-1-yl)borane
SMILESc1ccc(-c2cc(-c3ccccc3)n(B(n3nc(-c4ccccc4)cc3-c3ccccc3)n3nc(-c4ccccc4)cc3-c3ccccc3)n2)cc1
InChIInChI=1S/C45H33BN6/c1-7-19-34(20-8-1)40-31-43(37-25-13-4-14-26-37)50(47-40)46(51-44(38-27-15-5-16-28-38)32-41(48-51)35-21-9-2-10-22-35)52-45(39-29-17-6-18-30-39)33-42(49-52)36-23-11-3-12-24-36/h1-33H
InChIKeyDIKFBGMXYNWROK-UHFFFAOYSA-N
XLogP10.21
TPSA53.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.61
LogP ≤ 510.21
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

[3-(CF3),5-(Ph)PzCu]3
CID 139118754
Trisilver;tris(3,5-bis[3,5-bis(trifluoromethyl)phenyl]pyrazol-1-ide);dichloromethane
CID 168349905
Tris(3,5-bis[3,5-bis(trifluoromethyl)phenyl]pyrazol-1-ide);tris(gold(1+))
CID 168349906
1,1',1''-Methanetriyltris(3,5-diphenyl-1H-pyrazole)
CID 22472428
tris(3,5-diphenyl-1H-pyrazol-4-yl)borane
CID 54132821
tris(5-methyl-3-phenyl-1H-pyrazol-4-yl)borane
CID 57030268
Tris(3-phenyl-5-methylpyrazolyl)borate
CID 67699865
Hydrotris(3,5-diphenyl-1-pyrazolyl)borate
CID 123900971
Tris(3-phenylpyrazol-1-yl)borane
CID 57404108
MesTpTl
CID 11239694
Tris(3-benzyl-5-methylpyrazol-1-yl)borane
CID 91116062
Tris(3-benzyl-4-phenylpyrazol-1-yl)borane
CID 91142144

Frequently Asked Questions

What is the IUPAC name of tris(3,5-diphenylpyrazol-1-yl)borane?
The IUPAC name of tris(3,5-diphenylpyrazol-1-yl)borane (CID 91278876) is tris(3,5-diphenylpyrazol-1-yl)borane.
What is the SMILES notation for tris(3,5-diphenylpyrazol-1-yl)borane?
The canonical SMILES for tris(3,5-diphenylpyrazol-1-yl)borane is c1ccc(-c2cc(-c3ccccc3)n(B(n3nc(-c4ccccc4)cc3-c3ccccc3)n3nc(-c4ccccc4)cc3-c3ccccc3)n2)cc1.
What is the InChIKey of tris(3,5-diphenylpyrazol-1-yl)borane?
The InChIKey is DIKFBGMXYNWROK-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H33BN6/c1-7-19-34(20-8-1)40-31-43(37-25-13-4-14-26-37)50(47-40)46(51-44(38-27-15-5-16-28-38)32-41(48-51)35-21-9-2-10-22-35)52-45(39-29-17-6-18-30-39)33-42(49-52)36-23-11-3-12-24-36/h1-33H.
What are the key properties of tris(3,5-diphenylpyrazol-1-yl)borane?
tris(3,5-diphenylpyrazol-1-yl)borane has a molecular weight of 668.61 g/mol, XLogP of 10.21, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tris(3,5-diphenylpyrazol-1-yl)borane is sourced from PubChem (CID 91278876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).