[3-(3,4-diphenylpyrazol-1-yl)phenyl]-[3-(4-phenyl-3H-1,2,4-triazol-2-yl)phenyl]-(2,4,6-trimethylphenyl)borane

C44H38BN5 — CID 153446679

IUPAC[3-(3,4-diphenylpyrazol-1-yl)phenyl]-[3-(4-phenyl-3H-1,2,4-triazol-2-yl)phenyl]-(2,4,6-trimethylphenyl)borane
SMILESCc1cc(C)c(B(c2cccc(N3CN(c4ccccc4)C=N3)c2)c2cccc(-n3cc(-c4ccccc4)c(-c4ccccc4)n3)c2)c(C)c1
InChIInChI=1S/C44H38BN5/c1-32-25-33(2)43(34(3)26-32)45(38-20-14-24-41(28-38)50-31-48(30-46-50)39-21-11-6-12-22-39)37-19-13-23-40(27-37)49-29-42(35-15-7-4-8-16-35)44(47-49)36-17-9-5-10-18-36/h4-30H,31H2,1-3H3
InChIKeyOPXBXLPAVXQGOB-UHFFFAOYSA-N
MW647.64 g/mol
LogP7.88
Rot. Bonds8

About [3-(3,4-diphenylpyrazol-1-yl)phenyl]-[3-(4-phenyl-3H-1,2,4-triazol-2-yl)phenyl]-(2,4,6-trimethylphenyl)borane

[3-(3,4-diphenylpyrazol-1-yl)phenyl]-[3-(4-phenyl-3H-1,2,4-triazol-2-yl)phenyl]-(2,4,6-trimethylphenyl)borane (PubChem CID 153446679) has the molecular formula C44H38BN5 and a molecular weight of 647.64 g/mol. Its IUPAC name is [3-(3,4-diphenylpyrazol-1-yl)phenyl]-[3-(4-phenyl-3H-1,2,4-triazol-2-yl)phenyl]-(2,4,6-trimethylphenyl)borane.

Molecular Properties

Compound Name[3-(3,4-diphenylpyrazol-1-yl)phenyl]-[3-(4-phenyl-3H-1,2,4-triazol-2-yl)phenyl]-(2,4,6-trimethylphenyl)borane
PubChem CID153446679
Molecular FormulaC44H38BN5
Molecular Weight647.64 g/mol
Exact Mass647.32
IUPAC Name[3-(3,4-diphenylpyrazol-1-yl)phenyl]-[3-(4-phenyl-3H-1,2,4-triazol-2-yl)phenyl]-(2,4,6-trimethylphenyl)borane
SMILESCc1cc(C)c(B(c2cccc(N3CN(c4ccccc4)C=N3)c2)c2cccc(-n3cc(-c4ccccc4)c(-c4ccccc4)n3)c2)c(C)c1
InChIInChI=1S/C44H38BN5/c1-32-25-33(2)43(34(3)26-32)45(38-20-14-24-41(28-38)50-31-48(30-46-50)39-21-11-6-12-22-39)37-19-13-23-40(27-37)49-29-42(35-15-7-4-8-16-35)44(47-49)36-17-9-5-10-18-36/h4-30H,31H2,1-3H3
InChIKeyOPXBXLPAVXQGOB-UHFFFAOYSA-N
XLogP7.88
TPSA36.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.64
LogP ≤ 57.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[3-(1-methyl-5-phenylpyrazol-3-yl)phenyl]-[3-(4-methyl-3H-1,2,4-triazol-2-yl)phenyl]-(2,4,6-trimethylphenyl)borane
CID 176637570
1,3,4-triphenylpyrazole
CID 555882
4-(3-methoxyphenyl)-1,3-diphenylpyrazole
CID 166447646
[3-(1-phenylimidazol-2-yl)phenyl]-bis(2,4,6-trimethylphenyl)borane
CID 140712995
[3-[4-[(1S)-cyclohexa-2,4-dien-1-yl]-1,5-dimethylimidazol-2-yl]phenyl]-[3-(5-methyl-4-phenyl-3H-1,2,4-triazol-2-yl)phenyl]-(2,4,6-trimethylphenyl)borane
CID 153446652
3-(1,3-diphenylpyrazol-4-yl)pyridine
CID 166447662
2-(1,3-diphenylpyrazol-4-yl)-1,3-benzothiazole
CID 46870644
[3-[2-(2-methylphenyl)-1,2,4-triazol-3-yl]phenyl]-bis(2,4,6-trimethylphenyl)borane
CID 140712954
3-(3-chlorophenyl)-1-(4-methoxyphenyl)-4-phenylpyrazole
CID 166447647
N-[(1,3-diphenylpyrazol-4-yl)methyl]-4,6-dimethylpyrimidin-2-amine
CID 31536512
1,4-diphenyl-2-[2-(3-phenyl-2H-imidazol-1-yl)ethyl]-5-(2,4,6-trimethylphenyl)imidazole
CID 153453731
2-(1,3-diphenylpyrazol-4-yl)-5-methyl-3,4-dioxido-1,3,4-oxadiazole-3,4-diium
CID 71687887

Frequently Asked Questions

What is the IUPAC name of [3-(3,4-diphenylpyrazol-1-yl)phenyl]-[3-(4-phenyl-3H-1,2,4-triazol-2-yl)phenyl]-(2,4,6-trimethylphenyl)borane?
The IUPAC name of [3-(3,4-diphenylpyrazol-1-yl)phenyl]-[3-(4-phenyl-3H-1,2,4-triazol-2-yl)phenyl]-(2,4,6-trimethylphenyl)borane (CID 153446679) is [3-(3,4-diphenylpyrazol-1-yl)phenyl]-[3-(4-phenyl-3H-1,2,4-triazol-2-yl)phenyl]-(2,4,6-trimethylphenyl)borane.
What is the SMILES notation for [3-(3,4-diphenylpyrazol-1-yl)phenyl]-[3-(4-phenyl-3H-1,2,4-triazol-2-yl)phenyl]-(2,4,6-trimethylphenyl)borane?
The canonical SMILES for [3-(3,4-diphenylpyrazol-1-yl)phenyl]-[3-(4-phenyl-3H-1,2,4-triazol-2-yl)phenyl]-(2,4,6-trimethylphenyl)borane is Cc1cc(C)c(B(c2cccc(N3CN(c4ccccc4)C=N3)c2)c2cccc(-n3cc(-c4ccccc4)c(-c4ccccc4)n3)c2)c(C)c1.
What is the InChIKey of [3-(3,4-diphenylpyrazol-1-yl)phenyl]-[3-(4-phenyl-3H-1,2,4-triazol-2-yl)phenyl]-(2,4,6-trimethylphenyl)borane?
The InChIKey is OPXBXLPAVXQGOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H38BN5/c1-32-25-33(2)43(34(3)26-32)45(38-20-14-24-41(28-38)50-31-48(30-46-50)39-21-11-6-12-22-39)37-19-13-23-40(27-37)49-29-42(35-15-7-4-8-16-35)44(47-49)36-17-9-5-10-18-36/h4-30H,31H2,1-3H3.
What are the key properties of [3-(3,4-diphenylpyrazol-1-yl)phenyl]-[3-(4-phenyl-3H-1,2,4-triazol-2-yl)phenyl]-(2,4,6-trimethylphenyl)borane?
[3-(3,4-diphenylpyrazol-1-yl)phenyl]-[3-(4-phenyl-3H-1,2,4-triazol-2-yl)phenyl]-(2,4,6-trimethylphenyl)borane has a molecular weight of 647.64 g/mol, XLogP of 7.88, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,4-diphenylpyrazol-1-yl)phenyl]-[3-(4-phenyl-3H-1,2,4-triazol-2-yl)phenyl]-(2,4,6-trimethylphenyl)borane is sourced from PubChem (CID 153446679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).