[4-(1-benzyltriazol-4-yl)phenyl]-bis(2,4,6-trimethylphenyl)borane

C33H34BN3 — CID 86273447

IUPAC[4-(1-benzyltriazol-4-yl)phenyl]-bis(2,4,6-trimethylphenyl)borane
SMILESCc1cc(C)c(B(c2ccc(-c3cn(Cc4ccccc4)nn3)cc2)c2c(C)cc(C)cc2C)c(C)c1
InChIInChI=1S/C33H34BN3/c1-22-16-24(3)32(25(4)17-22)34(33-26(5)18-23(2)19-27(33)6)30-14-12-29(13-15-30)31-21-37(36-35-31)20-28-10-8-7-9-11-28/h7-19,21H,20H2,1-6H3
InChIKeyBFPSSFPANHFKEI-UHFFFAOYSA-N
MW483.47 g/mol
LogP5.36
Rot. Bonds6

About [4-(1-benzyltriazol-4-yl)phenyl]-bis(2,4,6-trimethylphenyl)borane

[4-(1-benzyltriazol-4-yl)phenyl]-bis(2,4,6-trimethylphenyl)borane (PubChem CID 86273447) has the molecular formula C33H34BN3 and a molecular weight of 483.47 g/mol. Its IUPAC name is [4-(1-benzyltriazol-4-yl)phenyl]-bis(2,4,6-trimethylphenyl)borane.

Molecular Properties

Compound Name[4-(1-benzyltriazol-4-yl)phenyl]-bis(2,4,6-trimethylphenyl)borane
PubChem CID86273447
Molecular FormulaC33H34BN3
Molecular Weight483.47 g/mol
Exact Mass483.28
IUPAC Name[4-(1-benzyltriazol-4-yl)phenyl]-bis(2,4,6-trimethylphenyl)borane
SMILESCc1cc(C)c(B(c2ccc(-c3cn(Cc4ccccc4)nn3)cc2)c2c(C)cc(C)cc2C)c(C)c1
InChIInChI=1S/C33H34BN3/c1-22-16-24(3)32(25(4)17-22)34(33-26(5)18-23(2)19-27(33)6)30-14-12-29(13-15-30)31-21-37(36-35-31)20-28-10-8-7-9-11-28/h7-19,21H,20H2,1-6H3
InChIKeyBFPSSFPANHFKEI-UHFFFAOYSA-N
XLogP5.36
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.47
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-4-(4-chlorophenyl)triazole
CID 24809363
1-benzyl-4-(4-methoxyphenyl)triazole
CID 159416522
[3-(1-benzyltriazol-4-yl)phenyl]-bis(2,4,6-trimethylphenyl)borane;2-methylpyridine;platinum(2+);2-(1H-1,2,4-triazol-5-yl)pyridine
CID 86275126
1-benzyl-4-(3,5-dimethoxyphenyl)triazole
CID 70640912
3-[[4-(4-hydroxyphenyl)triazol-1-yl]methyl]phenol
CID 57390248
1-[(3-benzylphenyl)methyl]-4-phenyltriazole
CID 11993966
1-[(3-methylsulfanylphenyl)methyl]-4-phenyltriazole
CID 174984307
5-[4-[(4-phenyltriazol-1-yl)methyl]phenyl]pyrimidine
CID 147598461
4-(4-ethoxyphenyl)-1-[(3-methylphenyl)methyl]triazole
CID 132549186
4-hydroxypentan-2-one;[4-(1-methyltriazol-4-yl)phenyl]-bis(2,4,6-trimethylphenyl)borane;platinum(2+)
CID 86274639
5-(1-benzyltriazol-4-yl)-1H-indazole;1H-indazole
CID 159250307
[4-[(4-phenyltriazol-1-yl)methyl]phenyl]borinic acid
CID 143877814

Frequently Asked Questions

What is the IUPAC name of [4-(1-benzyltriazol-4-yl)phenyl]-bis(2,4,6-trimethylphenyl)borane?
The IUPAC name of [4-(1-benzyltriazol-4-yl)phenyl]-bis(2,4,6-trimethylphenyl)borane (CID 86273447) is [4-(1-benzyltriazol-4-yl)phenyl]-bis(2,4,6-trimethylphenyl)borane.
What is the SMILES notation for [4-(1-benzyltriazol-4-yl)phenyl]-bis(2,4,6-trimethylphenyl)borane?
The canonical SMILES for [4-(1-benzyltriazol-4-yl)phenyl]-bis(2,4,6-trimethylphenyl)borane is Cc1cc(C)c(B(c2ccc(-c3cn(Cc4ccccc4)nn3)cc2)c2c(C)cc(C)cc2C)c(C)c1.
What is the InChIKey of [4-(1-benzyltriazol-4-yl)phenyl]-bis(2,4,6-trimethylphenyl)borane?
The InChIKey is BFPSSFPANHFKEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34BN3/c1-22-16-24(3)32(25(4)17-22)34(33-26(5)18-23(2)19-27(33)6)30-14-12-29(13-15-30)31-21-37(36-35-31)20-28-10-8-7-9-11-28/h7-19,21H,20H2,1-6H3.
What are the key properties of [4-(1-benzyltriazol-4-yl)phenyl]-bis(2,4,6-trimethylphenyl)borane?
[4-(1-benzyltriazol-4-yl)phenyl]-bis(2,4,6-trimethylphenyl)borane has a molecular weight of 483.47 g/mol, XLogP of 5.36, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-benzyltriazol-4-yl)phenyl]-bis(2,4,6-trimethylphenyl)borane is sourced from PubChem (CID 86273447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).