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

C33H34BN3 — CID 140712954

IUPAC[3-[2-(2-methylphenyl)-1,2,4-triazol-3-yl]phenyl]-bis(2,4,6-trimethylphenyl)borane
SMILESCc1cc(C)c(B(c2cccc(-c3ncnn3-c3ccccc3C)c2)c2c(C)cc(C)cc2C)c(C)c1
InChIInChI=1S/C33H34BN3/c1-21-15-24(4)31(25(5)16-21)34(32-26(6)17-22(2)18-27(32)7)29-13-10-12-28(19-29)33-35-20-36-37(33)30-14-9-8-11-23(30)3/h8-20H,1-7H3
InChIKeyXHNFGIXCWCZUCC-UHFFFAOYSA-N
MW483.47 g/mol
LogP5.61
Rot. Bonds5

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

[3-[2-(2-methylphenyl)-1,2,4-triazol-3-yl]phenyl]-bis(2,4,6-trimethylphenyl)borane (PubChem CID 140712954) has the molecular formula C33H34BN3 and a molecular weight of 483.47 g/mol. Its IUPAC name is [3-[2-(2-methylphenyl)-1,2,4-triazol-3-yl]phenyl]-bis(2,4,6-trimethylphenyl)borane.

Molecular Properties

Compound Name[3-[2-(2-methylphenyl)-1,2,4-triazol-3-yl]phenyl]-bis(2,4,6-trimethylphenyl)borane
PubChem CID140712954
Molecular FormulaC33H34BN3
Molecular Weight483.47 g/mol
Exact Mass483.28
IUPAC Name[3-[2-(2-methylphenyl)-1,2,4-triazol-3-yl]phenyl]-bis(2,4,6-trimethylphenyl)borane
SMILESCc1cc(C)c(B(c2cccc(-c3ncnn3-c3ccccc3C)c2)c2c(C)cc(C)cc2C)c(C)c1
InChIInChI=1S/C33H34BN3/c1-21-15-24(4)31(25(5)16-21)34(32-26(6)17-22(2)18-27(32)7)29-13-10-12-28(19-29)33-35-20-36-37(33)30-14-9-8-11-23(30)3/h8-20H,1-7H3
InChIKeyXHNFGIXCWCZUCC-UHFFFAOYSA-N
XLogP5.61
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.47
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[2-(2-methylphenyl)-1,2,4-triazol-3-yl]phenyl]-bis(2,4,6-trimethylphenyl)borane?
The IUPAC name of [3-[2-(2-methylphenyl)-1,2,4-triazol-3-yl]phenyl]-bis(2,4,6-trimethylphenyl)borane (CID 140712954) is [3-[2-(2-methylphenyl)-1,2,4-triazol-3-yl]phenyl]-bis(2,4,6-trimethylphenyl)borane.
What is the SMILES notation for [3-[2-(2-methylphenyl)-1,2,4-triazol-3-yl]phenyl]-bis(2,4,6-trimethylphenyl)borane?
The canonical SMILES for [3-[2-(2-methylphenyl)-1,2,4-triazol-3-yl]phenyl]-bis(2,4,6-trimethylphenyl)borane is Cc1cc(C)c(B(c2cccc(-c3ncnn3-c3ccccc3C)c2)c2c(C)cc(C)cc2C)c(C)c1.
What is the InChIKey of [3-[2-(2-methylphenyl)-1,2,4-triazol-3-yl]phenyl]-bis(2,4,6-trimethylphenyl)borane?
The InChIKey is XHNFGIXCWCZUCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34BN3/c1-21-15-24(4)31(25(5)16-21)34(32-26(6)17-22(2)18-27(32)7)29-13-10-12-28(19-29)33-35-20-36-37(33)30-14-9-8-11-23(30)3/h8-20H,1-7H3.
What are the key properties of [3-[2-(2-methylphenyl)-1,2,4-triazol-3-yl]phenyl]-bis(2,4,6-trimethylphenyl)borane?
[3-[2-(2-methylphenyl)-1,2,4-triazol-3-yl]phenyl]-bis(2,4,6-trimethylphenyl)borane has a molecular weight of 483.47 g/mol, XLogP of 5.61, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(2-methylphenyl)-1,2,4-triazol-3-yl]phenyl]-bis(2,4,6-trimethylphenyl)borane is sourced from PubChem (CID 140712954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).