[3,5-bis[(2-pyridin-2-ylphenyl)-[[4-(trifluoromethyl)phenyl]methoxy]boranyl]phenyl]-(2-pyridin-2-ylphenyl)-[[4-(trifluoromethyl)phenyl]methoxy]borane

C63H45B3F9N3O3 — CID 150682576

IUPAC[3,5-bis[(2-pyridin-2-ylphenyl)-[[4-(trifluoromethyl)phenyl]methoxy]boranyl]phenyl]-(2-pyridin-2-ylphenyl)-[[4-(trifluoromethyl)phenyl]methoxy]borane
SMILESFC(F)(F)c1ccc(COB(c2cc(B(OCc3ccc(C(F)(F)F)cc3)c3ccccc3-c3ccccn3)cc(B(OCc3ccc(C(F)(F)F)cc3)c3ccccc3-c3ccccn3)c2)c2ccccc2-c2ccccn2)cc1
InChIInChI=1S/C63H45B3F9N3O3/c67-61(68,69)46-28-22-43(23-29-46)40-79-64(55-16-4-1-13-52(55)58-19-7-10-34-76-58)49-37-50(65(80-41-44-24-30-47(31-25-44)62(70,71)72)56-17-5-2-14-53(56)59-20-8-11-35-77-59)39-51(38-49)66(81-42-45-26-32-48(33-27-45)63(73,74)75)57-18-6-3-15-54(57)60-21-9-12-36-78-60/h1-39H,40-42H2
InChIKeyJIEJNYOBZPMHRK-UHFFFAOYSA-N
MW1095.49 g/mol
LogP11.90
Rot. Bonds18

About [3,5-bis[(2-pyridin-2-ylphenyl)-[[4-(trifluoromethyl)phenyl]methoxy]boranyl]phenyl]-(2-pyridin-2-ylphenyl)-[[4-(trifluoromethyl)phenyl]methoxy]borane

[3,5-bis[(2-pyridin-2-ylphenyl)-[[4-(trifluoromethyl)phenyl]methoxy]boranyl]phenyl]-(2-pyridin-2-ylphenyl)-[[4-(trifluoromethyl)phenyl]methoxy]borane (PubChem CID 150682576) has the molecular formula C63H45B3F9N3O3 and a molecular weight of 1095.49 g/mol. Its IUPAC name is [3,5-bis[(2-pyridin-2-ylphenyl)-[[4-(trifluoromethyl)phenyl]methoxy]boranyl]phenyl]-(2-pyridin-2-ylphenyl)-[[4-(trifluoromethyl)phenyl]methoxy]borane.

Molecular Properties

Compound Name[3,5-bis[(2-pyridin-2-ylphenyl)-[[4-(trifluoromethyl)phenyl]methoxy]boranyl]phenyl]-(2-pyridin-2-ylphenyl)-[[4-(trifluoromethyl)phenyl]methoxy]borane
PubChem CID150682576
Molecular FormulaC63H45B3F9N3O3
Molecular Weight1095.49 g/mol
Exact Mass1095.36
IUPAC Name[3,5-bis[(2-pyridin-2-ylphenyl)-[[4-(trifluoromethyl)phenyl]methoxy]boranyl]phenyl]-(2-pyridin-2-ylphenyl)-[[4-(trifluoromethyl)phenyl]methoxy]borane
SMILESFC(F)(F)c1ccc(COB(c2cc(B(OCc3ccc(C(F)(F)F)cc3)c3ccccc3-c3ccccn3)cc(B(OCc3ccc(C(F)(F)F)cc3)c3ccccc3-c3ccccn3)c2)c2ccccc2-c2ccccn2)cc1
InChIInChI=1S/C63H45B3F9N3O3/c67-61(68,69)46-28-22-43(23-29-46)40-79-64(55-16-4-1-13-52(55)58-19-7-10-34-76-58)49-37-50(65(80-41-44-24-30-47(31-25-44)62(70,71)72)56-17-5-2-14-53(56)59-20-8-11-35-77-59)39-51(38-49)66(81-42-45-26-32-48(33-27-45)63(73,74)75)57-18-6-3-15-54(57)60-21-9-12-36-78-60/h1-39H,40-42H2
InChIKeyJIEJNYOBZPMHRK-UHFFFAOYSA-N
XLogP11.90
TPSA66.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001095.49
LogP ≤ 511.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S)-3-isoquinolin-1-yl-2-[4-(trifluoromethyl)phenyl]butan-2-ol
CID 139121135
[1-[(4-Pyridin-2-ylphenyl)methyl]piperidin-4-yl]-bis[4-(trifluoromethyl)phenyl]methanol
CID 15452124
[3,5-Bis[phenyl-[pyridin-2-yl-[4-(trifluoromethyl)phenyl]methoxy]boranyl]phenyl]-phenyl-[pyridin-2-yl-[4-(trifluoromethyl)phenyl]methoxy]borane
CID 44481405
2-[4-[Difluoro-[4-[4-(3,4,5-trifluorophenyl)phenyl]cyclohexyl]oxymethyl]-3-fluorophenyl]-5-pentylpyridine
CID 58383552
(4-Ethylphenyl)-phenyl-[pyridin-2-yl-[4-(trifluoromethyl)phenyl]methoxy]borane
CID 58414063
[3,5-Bis[pyridin-2-yl-[2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]boranyl]phenyl]-pyridin-2-yl-[2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]borane
CID 87384623
[3,5-Bis[phenylmethoxy-[2-pyridin-2-yl-4-(trifluoromethyl)phenyl]boranyl]phenyl]-phenylmethoxy-[2-pyridin-2-yl-4-(trifluoromethyl)phenyl]borane
CID 87384624
5-Heptyl-2-[4-(trifluoromethyl)phenyl]pyridine;5-pentyl-2-[4-(trifluoromethyl)phenyl]pyridine;5-propyl-2-[4-(trifluoromethyl)phenyl]pyridine
CID 88639421
Bis[pyridin-2-yl-[4-[4-(trifluoromethyl)phenyl]phenyl]methyl] carbonate
CID 89587355
[4-[C-[(Z)-3-[2-[3-[(2Z,4Z)-6-[6-[4-(hydroxymethyl)phenyl]-3-pyridinyl]hepta-2,4-dienyl]-5-[2-[6-[4-(hydroxymethyl)phenyl]-3-pyridinyl]phenyl]phenyl]phenyl]prop-1-enyl]-N-methylcarbonimidoyl]phenyl]methyl hypofluorite
CID 139352176
Dioxido(4,4,4-triphenylbutoxy)borane;bis(1-ethoxy-2-(trifluoromethyl)pyridin-1-ium)
CID 139778014
[3,5-Bis[pyridin-2-yl-[[4-(trifluoromethyl)phenyl]methoxy]boranyl]phenyl]-pyridin-2-yl-[[4-(trifluoromethyl)phenyl]methoxy]borane
CID 140142303

Frequently Asked Questions

What is the IUPAC name of [3,5-bis[(2-pyridin-2-ylphenyl)-[[4-(trifluoromethyl)phenyl]methoxy]boranyl]phenyl]-(2-pyridin-2-ylphenyl)-[[4-(trifluoromethyl)phenyl]methoxy]borane?
The IUPAC name of [3,5-bis[(2-pyridin-2-ylphenyl)-[[4-(trifluoromethyl)phenyl]methoxy]boranyl]phenyl]-(2-pyridin-2-ylphenyl)-[[4-(trifluoromethyl)phenyl]methoxy]borane (CID 150682576) is [3,5-bis[(2-pyridin-2-ylphenyl)-[[4-(trifluoromethyl)phenyl]methoxy]boranyl]phenyl]-(2-pyridin-2-ylphenyl)-[[4-(trifluoromethyl)phenyl]methoxy]borane.
What is the SMILES notation for [3,5-bis[(2-pyridin-2-ylphenyl)-[[4-(trifluoromethyl)phenyl]methoxy]boranyl]phenyl]-(2-pyridin-2-ylphenyl)-[[4-(trifluoromethyl)phenyl]methoxy]borane?
The canonical SMILES for [3,5-bis[(2-pyridin-2-ylphenyl)-[[4-(trifluoromethyl)phenyl]methoxy]boranyl]phenyl]-(2-pyridin-2-ylphenyl)-[[4-(trifluoromethyl)phenyl]methoxy]borane is FC(F)(F)c1ccc(COB(c2cc(B(OCc3ccc(C(F)(F)F)cc3)c3ccccc3-c3ccccn3)cc(B(OCc3ccc(C(F)(F)F)cc3)c3ccccc3-c3ccccn3)c2)c2ccccc2-c2ccccn2)cc1.
What is the InChIKey of [3,5-bis[(2-pyridin-2-ylphenyl)-[[4-(trifluoromethyl)phenyl]methoxy]boranyl]phenyl]-(2-pyridin-2-ylphenyl)-[[4-(trifluoromethyl)phenyl]methoxy]borane?
The InChIKey is JIEJNYOBZPMHRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H45B3F9N3O3/c67-61(68,69)46-28-22-43(23-29-46)40-79-64(55-16-4-1-13-52(55)58-19-7-10-34-76-58)49-37-50(65(80-41-44-24-30-47(31-25-44)62(70,71)72)56-17-5-2-14-53(56)59-20-8-11-35-77-59)39-51(38-49)66(81-42-45-26-32-48(33-27-45)63(73,74)75)57-18-6-3-15-54(57)60-21-9-12-36-78-60/h1-39H,40-42H2.
What are the key properties of [3,5-bis[(2-pyridin-2-ylphenyl)-[[4-(trifluoromethyl)phenyl]methoxy]boranyl]phenyl]-(2-pyridin-2-ylphenyl)-[[4-(trifluoromethyl)phenyl]methoxy]borane?
[3,5-bis[(2-pyridin-2-ylphenyl)-[[4-(trifluoromethyl)phenyl]methoxy]boranyl]phenyl]-(2-pyridin-2-ylphenyl)-[[4-(trifluoromethyl)phenyl]methoxy]borane has a molecular weight of 1095.49 g/mol, XLogP of 11.90, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis[(2-pyridin-2-ylphenyl)-[[4-(trifluoromethyl)phenyl]methoxy]boranyl]phenyl]-(2-pyridin-2-ylphenyl)-[[4-(trifluoromethyl)phenyl]methoxy]borane is sourced from PubChem (CID 150682576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).