pyridin-4-yl-bis(2,4,6-trimethylphenyl)borane

C23H26BN — CID 123491497

IUPACpyridin-4-yl-bis(2,4,6-trimethylphenyl)borane
SMILESCc1cc(C)c(B(c2ccncc2)c2c(C)cc(C)cc2C)c(C)c1
InChIInChI=1S/C23H26BN/c1-15-11-17(3)22(18(4)12-15)24(21-7-9-25-10-8-21)23-19(5)13-16(2)14-20(23)6/h7-14H,1-6H3
InChIKeyWLDWMKACBKYQTR-UHFFFAOYSA-N
MW327.28 g/mol
LogP3.45
Rot. Bonds3

About pyridin-4-yl-bis(2,4,6-trimethylphenyl)borane

pyridin-4-yl-bis(2,4,6-trimethylphenyl)borane (PubChem CID 123491497) has the molecular formula C23H26BN and a molecular weight of 327.28 g/mol. Its IUPAC name is pyridin-4-yl-bis(2,4,6-trimethylphenyl)borane.

Molecular Properties

Compound Namepyridin-4-yl-bis(2,4,6-trimethylphenyl)borane
PubChem CID123491497
Molecular FormulaC23H26BN
Molecular Weight327.28 g/mol
Exact Mass327.22
IUPAC Namepyridin-4-yl-bis(2,4,6-trimethylphenyl)borane
SMILESCc1cc(C)c(B(c2ccncc2)c2c(C)cc(C)cc2C)c(C)c1
InChIInChI=1S/C23H26BN/c1-15-11-17(3)22(18(4)12-15)24(21-7-9-25-10-8-21)23-19(5)13-16(2)14-20(23)6/h7-14H,1-6H3
InChIKeyWLDWMKACBKYQTR-UHFFFAOYSA-N
XLogP3.45
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.28
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 pyridin-4-yl-bis(2,4,6-trimethylphenyl)borane?
The IUPAC name of pyridin-4-yl-bis(2,4,6-trimethylphenyl)borane (CID 123491497) is pyridin-4-yl-bis(2,4,6-trimethylphenyl)borane.
What is the SMILES notation for pyridin-4-yl-bis(2,4,6-trimethylphenyl)borane?
The canonical SMILES for pyridin-4-yl-bis(2,4,6-trimethylphenyl)borane is Cc1cc(C)c(B(c2ccncc2)c2c(C)cc(C)cc2C)c(C)c1.
What is the InChIKey of pyridin-4-yl-bis(2,4,6-trimethylphenyl)borane?
The InChIKey is WLDWMKACBKYQTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26BN/c1-15-11-17(3)22(18(4)12-15)24(21-7-9-25-10-8-21)23-19(5)13-16(2)14-20(23)6/h7-14H,1-6H3.
What are the key properties of pyridin-4-yl-bis(2,4,6-trimethylphenyl)borane?
pyridin-4-yl-bis(2,4,6-trimethylphenyl)borane has a molecular weight of 327.28 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-4-yl-bis(2,4,6-trimethylphenyl)borane is sourced from PubChem (CID 123491497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).