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

C52H40B2F6N2O3 — CID 87383989

IUPAC[phenyl-[phenyl-[pyridin-2-yl-[2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]boranyl]methoxy]methyl]-pyridin-2-yl-[2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]borane
SMILESFC(F)(F)c1ccc(COc2ccccc2B(c2ccccn2)C(OC(B(c2ccccn2)c2ccccc2OCc2ccc(C(F)(F)F)cc2)c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C52H40B2F6N2O3/c55-51(56,57)41-29-25-37(26-30-41)35-63-45-21-9-7-19-43(45)53(47-23-11-13-33-61-47)49(39-15-3-1-4-16-39)65-50(40-17-5-2-6-18-40)54(48-24-12-14-34-62-48)44-20-8-10-22-46(44)64-36-38-27-31-42(32-28-38)52(58,59)60/h1-34,49-50H,35-36H2
InChIKeyRHLDVODAAANOOQ-UHFFFAOYSA-N
MW876.51 g/mol
LogP10.17
Rot. Bonds16

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

[phenyl-[phenyl-[pyridin-2-yl-[2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]boranyl]methoxy]methyl]-pyridin-2-yl-[2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]borane (PubChem CID 87383989) has the molecular formula C52H40B2F6N2O3 and a molecular weight of 876.51 g/mol. Its IUPAC name is [phenyl-[phenyl-[pyridin-2-yl-[2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]boranyl]methoxy]methyl]-pyridin-2-yl-[2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]borane.

Molecular Properties

Compound Name[phenyl-[phenyl-[pyridin-2-yl-[2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]boranyl]methoxy]methyl]-pyridin-2-yl-[2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]borane
PubChem CID87383989
Molecular FormulaC52H40B2F6N2O3
Molecular Weight876.51 g/mol
Exact Mass876.31
IUPAC Name[phenyl-[phenyl-[pyridin-2-yl-[2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]boranyl]methoxy]methyl]-pyridin-2-yl-[2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]borane
SMILESFC(F)(F)c1ccc(COc2ccccc2B(c2ccccn2)C(OC(B(c2ccccn2)c2ccccc2OCc2ccc(C(F)(F)F)cc2)c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C52H40B2F6N2O3/c55-51(56,57)41-29-25-37(26-30-41)35-63-45-21-9-7-19-43(45)53(47-23-11-13-33-61-47)49(39-15-3-1-4-16-39)65-50(40-17-5-2-6-18-40)54(48-24-12-14-34-62-48)44-20-8-10-22-46(44)64-36-38-27-31-42(32-28-38)52(58,59)60/h1-34,49-50H,35-36H2
InChIKeyRHLDVODAAANOOQ-UHFFFAOYSA-N
XLogP10.17
TPSA53.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500876.51
LogP ≤ 510.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [phenyl-[phenyl-[pyridin-2-yl-[2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]boranyl]methoxy]methyl]-pyridin-2-yl-[2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]borane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [phenyl-[phenyl-[pyridin-2-yl-[2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]boranyl]methoxy]methyl]-pyridin-2-yl-[2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]borane?
The IUPAC name of [phenyl-[phenyl-[pyridin-2-yl-[2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]boranyl]methoxy]methyl]-pyridin-2-yl-[2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]borane (CID 87383989) is [phenyl-[phenyl-[pyridin-2-yl-[2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]boranyl]methoxy]methyl]-pyridin-2-yl-[2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]borane.
What is the SMILES notation for [phenyl-[phenyl-[pyridin-2-yl-[2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]boranyl]methoxy]methyl]-pyridin-2-yl-[2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]borane?
The canonical SMILES for [phenyl-[phenyl-[pyridin-2-yl-[2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]boranyl]methoxy]methyl]-pyridin-2-yl-[2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]borane is FC(F)(F)c1ccc(COc2ccccc2B(c2ccccn2)C(OC(B(c2ccccn2)c2ccccc2OCc2ccc(C(F)(F)F)cc2)c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of [phenyl-[phenyl-[pyridin-2-yl-[2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]boranyl]methoxy]methyl]-pyridin-2-yl-[2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]borane?
The InChIKey is RHLDVODAAANOOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H40B2F6N2O3/c55-51(56,57)41-29-25-37(26-30-41)35-63-45-21-9-7-19-43(45)53(47-23-11-13-33-61-47)49(39-15-3-1-4-16-39)65-50(40-17-5-2-6-18-40)54(48-24-12-14-34-62-48)44-20-8-10-22-46(44)64-36-38-27-31-42(32-28-38)52(58,59)60/h1-34,49-50H,35-36H2.
What are the key properties of [phenyl-[phenyl-[pyridin-2-yl-[2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]boranyl]methoxy]methyl]-pyridin-2-yl-[2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]borane?
[phenyl-[phenyl-[pyridin-2-yl-[2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]boranyl]methoxy]methyl]-pyridin-2-yl-[2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]borane has a molecular weight of 876.51 g/mol, XLogP of 10.17, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [phenyl-[phenyl-[pyridin-2-yl-[2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]boranyl]methoxy]methyl]-pyridin-2-yl-[2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]borane is sourced from PubChem (CID 87383989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).