(4-ethylphenyl)-phenyl-[pyridin-2-yl-[4-(trifluoromethyl)phenyl]methoxy]borane

C27H23BF3NO — CID 58414063

IUPAC(4-ethylphenyl)-phenyl-[pyridin-2-yl-[4-(trifluoromethyl)phenyl]methoxy]borane
SMILESCCc1ccc(B(OC(c2ccc(C(F)(F)F)cc2)c2ccccn2)c2ccccc2)cc1
InChIInChI=1S/C27H23BF3NO/c1-2-20-11-17-24(18-12-20)28(23-8-4-3-5-9-23)33-26(25-10-6-7-19-32-25)21-13-15-22(16-14-21)27(29,30)31/h3-19,26H,2H2,1H3
InChIKeyPYCIOTDBAIOEEK-UHFFFAOYSA-N
MW445.29 g/mol
LogP5.57
Rot. Bonds7

About (4-ethylphenyl)-phenyl-[pyridin-2-yl-[4-(trifluoromethyl)phenyl]methoxy]borane

(4-ethylphenyl)-phenyl-[pyridin-2-yl-[4-(trifluoromethyl)phenyl]methoxy]borane (PubChem CID 58414063) has the molecular formula C27H23BF3NO and a molecular weight of 445.29 g/mol. Its IUPAC name is (4-ethylphenyl)-phenyl-[pyridin-2-yl-[4-(trifluoromethyl)phenyl]methoxy]borane.

Molecular Properties

Compound Name(4-ethylphenyl)-phenyl-[pyridin-2-yl-[4-(trifluoromethyl)phenyl]methoxy]borane
PubChem CID58414063
Molecular FormulaC27H23BF3NO
Molecular Weight445.29 g/mol
Exact Mass445.18
IUPAC Name(4-ethylphenyl)-phenyl-[pyridin-2-yl-[4-(trifluoromethyl)phenyl]methoxy]borane
SMILESCCc1ccc(B(OC(c2ccc(C(F)(F)F)cc2)c2ccccn2)c2ccccc2)cc1
InChIInChI=1S/C27H23BF3NO/c1-2-20-11-17-24(18-12-20)28(23-8-4-3-5-9-23)33-26(25-10-6-7-19-32-25)21-13-15-22(16-14-21)27(29,30)31/h3-19,26H,2H2,1H3
InChIKeyPYCIOTDBAIOEEK-UHFFFAOYSA-N
XLogP5.57
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.29
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (4-ethylphenyl)-phenyl-[pyridin-2-yl-[4-(trifluoromethyl)phenyl]methoxy]borane?
The IUPAC name of (4-ethylphenyl)-phenyl-[pyridin-2-yl-[4-(trifluoromethyl)phenyl]methoxy]borane (CID 58414063) is (4-ethylphenyl)-phenyl-[pyridin-2-yl-[4-(trifluoromethyl)phenyl]methoxy]borane.
What is the SMILES notation for (4-ethylphenyl)-phenyl-[pyridin-2-yl-[4-(trifluoromethyl)phenyl]methoxy]borane?
The canonical SMILES for (4-ethylphenyl)-phenyl-[pyridin-2-yl-[4-(trifluoromethyl)phenyl]methoxy]borane is CCc1ccc(B(OC(c2ccc(C(F)(F)F)cc2)c2ccccn2)c2ccccc2)cc1.
What is the InChIKey of (4-ethylphenyl)-phenyl-[pyridin-2-yl-[4-(trifluoromethyl)phenyl]methoxy]borane?
The InChIKey is PYCIOTDBAIOEEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23BF3NO/c1-2-20-11-17-24(18-12-20)28(23-8-4-3-5-9-23)33-26(25-10-6-7-19-32-25)21-13-15-22(16-14-21)27(29,30)31/h3-19,26H,2H2,1H3.
What are the key properties of (4-ethylphenyl)-phenyl-[pyridin-2-yl-[4-(trifluoromethyl)phenyl]methoxy]borane?
(4-ethylphenyl)-phenyl-[pyridin-2-yl-[4-(trifluoromethyl)phenyl]methoxy]borane has a molecular weight of 445.29 g/mol, XLogP of 5.57, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethylphenyl)-phenyl-[pyridin-2-yl-[4-(trifluoromethyl)phenyl]methoxy]borane is sourced from PubChem (CID 58414063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).