[3-(1-methyl-5-phenylpyrazol-3-yl)phenyl]-[3-(4-methyl-3H-1,2,4-triazol-2-yl)phenyl]-(2,4,6-trimethylphenyl)borane

C34H34BN5 — CID 176637570

IUPAC[3-(1-methyl-5-phenylpyrazol-3-yl)phenyl]-[3-(4-methyl-3H-1,2,4-triazol-2-yl)phenyl]-(2,4,6-trimethylphenyl)borane
SMILESCc1cc(C)c(B(c2cccc(-c3cc(-c4ccccc4)n(C)n3)c2)c2cccc(N3CN(C)C=N3)c2)c(C)c1
InChIInChI=1S/C34H34BN5/c1-24-17-25(2)34(26(3)18-24)35(30-15-10-16-31(20-30)40-23-38(4)22-36-40)29-14-9-13-28(19-29)32-21-33(39(5)37-32)27-11-7-6-8-12-27/h6-22H,23H2,1-5H3
InChIKeyHYNQQMGSTYICTJ-UHFFFAOYSA-N
MW523.49 g/mol
LogP4.85
Rot. Bonds6

About [3-(1-methyl-5-phenylpyrazol-3-yl)phenyl]-[3-(4-methyl-3H-1,2,4-triazol-2-yl)phenyl]-(2,4,6-trimethylphenyl)borane

[3-(1-methyl-5-phenylpyrazol-3-yl)phenyl]-[3-(4-methyl-3H-1,2,4-triazol-2-yl)phenyl]-(2,4,6-trimethylphenyl)borane (PubChem CID 176637570) has the molecular formula C34H34BN5 and a molecular weight of 523.49 g/mol. Its IUPAC name is [3-(1-methyl-5-phenylpyrazol-3-yl)phenyl]-[3-(4-methyl-3H-1,2,4-triazol-2-yl)phenyl]-(2,4,6-trimethylphenyl)borane.

Molecular Properties

Compound Name[3-(1-methyl-5-phenylpyrazol-3-yl)phenyl]-[3-(4-methyl-3H-1,2,4-triazol-2-yl)phenyl]-(2,4,6-trimethylphenyl)borane
PubChem CID176637570
Molecular FormulaC34H34BN5
Molecular Weight523.49 g/mol
Exact Mass523.29
IUPAC Name[3-(1-methyl-5-phenylpyrazol-3-yl)phenyl]-[3-(4-methyl-3H-1,2,4-triazol-2-yl)phenyl]-(2,4,6-trimethylphenyl)borane
SMILESCc1cc(C)c(B(c2cccc(-c3cc(-c4ccccc4)n(C)n3)c2)c2cccc(N3CN(C)C=N3)c2)c(C)c1
InChIInChI=1S/C34H34BN5/c1-24-17-25(2)34(26(3)18-24)35(30-15-10-16-31(20-30)40-23-38(4)22-36-40)29-14-9-13-28(19-29)32-21-33(39(5)37-32)27-11-7-6-8-12-27/h6-22H,23H2,1-5H3
InChIKeyHYNQQMGSTYICTJ-UHFFFAOYSA-N
XLogP4.85
TPSA36.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.49
LogP ≤ 54.85
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-(3,4-diphenylpyrazol-1-yl)phenyl]-[3-(4-phenyl-3H-1,2,4-triazol-2-yl)phenyl]-(2,4,6-trimethylphenyl)borane
CID 153446679
[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-phenylimidazol-2-yl)phenyl]-bis(2,4,6-trimethylphenyl)borane
CID 140712995
bis(2,4,6-trimethylphenyl)-[3-[5-(2,4,6-trimethylphenyl)pyrazol-1-yl]phenyl]borane
CID 140712688
[3-[2-(2-methylphenyl)-1,2,4-triazol-3-yl]phenyl]-bis(2,4,6-trimethylphenyl)borane
CID 140712954
4-(1-methyl-5-phenylpyrazol-3-yl)benzonitrile
CID 143438272
[3-[6-[4-[3-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-1-adamantyl]phenyl]-2-pyridinyl]phenyl]-bis(2,4,6-trimethylphenyl)borane
CID 140705324
[1-[3-[(2,6-diphenylphenyl)-(3-pyridin-2-ylphenyl)boranyl]phenyl]-3-(4-methylphenyl)benzimidazol-2-ylidene]platinum
CID 162500130
5-(2-methylphenyl)-3-naphthalen-2-yl-1-phenylpyrazole
CID 11428380
[3-[3,8-ditert-butyl-11-(9-phenylcarbazol-3-yl)indolo[2,3-a]carbazol-12-yl]phenyl]-[3-[2,9-ditert-butyl-5-(9-phenylcarbazol-3-yl)indolo[3,2-c]carbazol-12-yl]phenyl]-(2,4,6-trimethylphenyl)borane
CID 161458348
[6-[3-bis(2,4,6-trimethylphenyl)boranylphenyl]-4-(3-methylbutan-2-yl)-3-pyridinyl]-trimethylsilane
CID 140738929
1,5-bis(2,4-dimethylphenyl)-3-phenylpyrazole
CID 177442441

Frequently Asked Questions

What is the IUPAC name of [3-(1-methyl-5-phenylpyrazol-3-yl)phenyl]-[3-(4-methyl-3H-1,2,4-triazol-2-yl)phenyl]-(2,4,6-trimethylphenyl)borane?
The IUPAC name of [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) is [3-(1-methyl-5-phenylpyrazol-3-yl)phenyl]-[3-(4-methyl-3H-1,2,4-triazol-2-yl)phenyl]-(2,4,6-trimethylphenyl)borane.
What is the SMILES notation for [3-(1-methyl-5-phenylpyrazol-3-yl)phenyl]-[3-(4-methyl-3H-1,2,4-triazol-2-yl)phenyl]-(2,4,6-trimethylphenyl)borane?
The canonical SMILES for [3-(1-methyl-5-phenylpyrazol-3-yl)phenyl]-[3-(4-methyl-3H-1,2,4-triazol-2-yl)phenyl]-(2,4,6-trimethylphenyl)borane is Cc1cc(C)c(B(c2cccc(-c3cc(-c4ccccc4)n(C)n3)c2)c2cccc(N3CN(C)C=N3)c2)c(C)c1.
What is the InChIKey of [3-(1-methyl-5-phenylpyrazol-3-yl)phenyl]-[3-(4-methyl-3H-1,2,4-triazol-2-yl)phenyl]-(2,4,6-trimethylphenyl)borane?
The InChIKey is HYNQQMGSTYICTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34BN5/c1-24-17-25(2)34(26(3)18-24)35(30-15-10-16-31(20-30)40-23-38(4)22-36-40)29-14-9-13-28(19-29)32-21-33(39(5)37-32)27-11-7-6-8-12-27/h6-22H,23H2,1-5H3.
What are the key properties of [3-(1-methyl-5-phenylpyrazol-3-yl)phenyl]-[3-(4-methyl-3H-1,2,4-triazol-2-yl)phenyl]-(2,4,6-trimethylphenyl)borane?
[3-(1-methyl-5-phenylpyrazol-3-yl)phenyl]-[3-(4-methyl-3H-1,2,4-triazol-2-yl)phenyl]-(2,4,6-trimethylphenyl)borane has a molecular weight of 523.49 g/mol, XLogP of 4.85, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1-methyl-5-phenylpyrazol-3-yl)phenyl]-[3-(4-methyl-3H-1,2,4-triazol-2-yl)phenyl]-(2,4,6-trimethylphenyl)borane is sourced from PubChem (CID 176637570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).