tris[5-(2,4,6-trimethylphenyl)-1H-pyrazol-4-yl]borane

C36H39BN6 — CID 123475840

IUPACtris[5-(2,4,6-trimethylphenyl)-1H-pyrazol-4-yl]borane
SMILESCc1cc(C)c(-c2[nH]ncc2B(c2cn[nH]c2-c2c(C)cc(C)cc2C)c2cn[nH]c2-c2c(C)cc(C)cc2C)c(C)c1
InChIInChI=1S/C36H39BN6/c1-19-10-22(4)31(23(5)11-19)34-28(16-38-41-34)37(29-17-39-42-35(29)32-24(6)12-20(2)13-25(32)7)30-18-40-43-36(30)33-26(8)14-21(3)15-27(33)9/h10-18H,1-9H3,(H,38,41)(H,39,42)(H,40,43)
InChIKeyXZEIUFNOHRKMIC-UHFFFAOYSA-N
MW566.56 g/mol
LogP6.15
Rot. Bonds6

About tris[5-(2,4,6-trimethylphenyl)-1H-pyrazol-4-yl]borane

tris[5-(2,4,6-trimethylphenyl)-1H-pyrazol-4-yl]borane (PubChem CID 123475840) has the molecular formula C36H39BN6 and a molecular weight of 566.56 g/mol. Its IUPAC name is tris[5-(2,4,6-trimethylphenyl)-1H-pyrazol-4-yl]borane.

Molecular Properties

Compound Nametris[5-(2,4,6-trimethylphenyl)-1H-pyrazol-4-yl]borane
PubChem CID123475840
Molecular FormulaC36H39BN6
Molecular Weight566.56 g/mol
Exact Mass566.33
IUPAC Nametris[5-(2,4,6-trimethylphenyl)-1H-pyrazol-4-yl]borane
SMILESCc1cc(C)c(-c2[nH]ncc2B(c2cn[nH]c2-c2c(C)cc(C)cc2C)c2cn[nH]c2-c2c(C)cc(C)cc2C)c(C)c1
InChIInChI=1S/C36H39BN6/c1-19-10-22(4)31(23(5)11-19)34-28(16-38-41-34)37(29-17-39-42-35(29)32-24(6)12-20(2)13-25(32)7)30-18-40-43-36(30)33-26(8)14-21(3)15-27(33)9/h10-18H,1-9H3,(H,38,41)(H,39,42)(H,40,43)
InChIKeyXZEIUFNOHRKMIC-UHFFFAOYSA-N
XLogP6.15
TPSA86.04 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.56
LogP ≤ 56.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tris[5-(2,4,6-trimethylphenyl)-1H-pyrazol-4-yl]borane with MolForge

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Related Compounds

1H-Pyrazole, 4,4'-[2,2'',3,3'',5,5'',6,6''-octafluoro-5'-[2,3,5,6-tetrafluoro-4-(1H-pyrazol-4-yl)phenyl][1,1':3',1''-terphenyl]-4,4''-diyl]bis-
CID 77982338
5-[3,5-bis(1H-pyrazol-5-yl)phenyl]-1H-pyrazole
CID 5323624
tris(5-phenyl-1H-pyrazol-4-yl)borane
CID 53941433
tris(3,5-diphenyl-1H-pyrazol-4-yl)borane
CID 54132821
tris(5-methyl-3-phenyl-1H-pyrazol-4-yl)borane
CID 57030268
5-[2-[(3Z)-2-(2,6-difluoro-3-methylphenyl)penta-1,3-dien-3-yl]-3-methyl-5-(trifluoromethyl)phenyl]-4-methyl-1H-pyrazole;ethane
CID 163302752
iridium(3+);tris(5-[2-(trifluoromethyl)phenyl]-1H-pyrazole)
CID 175810812
MesTpTl
CID 11239694
5-[1-[2-(1H-pyrazol-5-yl)naphthalen-1-yl]naphthalen-2-yl]-1H-pyrazole
CID 42603891
4-phenyl-5-[4-(5-phenyl-1H-pyrazol-4-yl)phenyl]-1H-pyrazole
CID 71812828
Tris(3-benzyl-4-phenylpyrazol-1-yl)borane
CID 91142144
4-methyl-5-pyren-1-yl-1H-pyrazole
CID 91497097

Frequently Asked Questions

What is the IUPAC name of tris[5-(2,4,6-trimethylphenyl)-1H-pyrazol-4-yl]borane?
The IUPAC name of tris[5-(2,4,6-trimethylphenyl)-1H-pyrazol-4-yl]borane (CID 123475840) is tris[5-(2,4,6-trimethylphenyl)-1H-pyrazol-4-yl]borane.
What is the SMILES notation for tris[5-(2,4,6-trimethylphenyl)-1H-pyrazol-4-yl]borane?
The canonical SMILES for tris[5-(2,4,6-trimethylphenyl)-1H-pyrazol-4-yl]borane is Cc1cc(C)c(-c2[nH]ncc2B(c2cn[nH]c2-c2c(C)cc(C)cc2C)c2cn[nH]c2-c2c(C)cc(C)cc2C)c(C)c1.
What is the InChIKey of tris[5-(2,4,6-trimethylphenyl)-1H-pyrazol-4-yl]borane?
The InChIKey is XZEIUFNOHRKMIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39BN6/c1-19-10-22(4)31(23(5)11-19)34-28(16-38-41-34)37(29-17-39-42-35(29)32-24(6)12-20(2)13-25(32)7)30-18-40-43-36(30)33-26(8)14-21(3)15-27(33)9/h10-18H,1-9H3,(H,38,41)(H,39,42)(H,40,43).
What are the key properties of tris[5-(2,4,6-trimethylphenyl)-1H-pyrazol-4-yl]borane?
tris[5-(2,4,6-trimethylphenyl)-1H-pyrazol-4-yl]borane has a molecular weight of 566.56 g/mol, XLogP of 6.15, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tris[5-(2,4,6-trimethylphenyl)-1H-pyrazol-4-yl]borane is sourced from PubChem (CID 123475840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).