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

C63H45B3F9N3O3 — CID 87384623

IUPAC[3,5-bis[pyridin-2-yl-[2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]boranyl]phenyl]-pyridin-2-yl-[2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]borane
SMILESFC(F)(F)c1ccc(COc2ccccc2B(c2cc(B(c3ccccn3)c3ccccc3OCc3ccc(C(F)(F)F)cc3)cc(B(c3ccccn3)c3ccccc3OCc3ccc(C(F)(F)F)cc3)c2)c2ccccn2)cc1
InChIInChI=1S/C63H45B3F9N3O3/c67-61(68,69)46-28-22-43(23-29-46)40-79-55-16-4-1-13-52(55)64(58-19-7-10-34-76-58)49-37-50(65(59-20-8-11-35-77-59)53-14-2-5-17-56(53)80-41-44-24-30-47(31-25-44)62(70,71)72)39-51(38-49)66(60-21-9-12-36-78-60)54-15-3-6-18-57(54)81-42-45-26-32-48(33-27-45)63(73,74)75/h1-39H,40-42H2
InChIKeySSSRFGNWYSNUBH-UHFFFAOYSA-N
MW1095.49 g/mol
LogP9.21
Rot. Bonds18

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

[3,5-bis[pyridin-2-yl-[2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]boranyl]phenyl]-pyridin-2-yl-[2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]borane (PubChem CID 87384623) has the molecular formula C63H45B3F9N3O3 and a molecular weight of 1095.49 g/mol. Its IUPAC name is [3,5-bis[pyridin-2-yl-[2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]boranyl]phenyl]-pyridin-2-yl-[2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]borane.

Molecular Properties

Compound Name[3,5-bis[pyridin-2-yl-[2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]boranyl]phenyl]-pyridin-2-yl-[2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]borane
PubChem CID87384623
Molecular FormulaC63H45B3F9N3O3
Molecular Weight1095.49 g/mol
Exact Mass1095.36
IUPAC Name[3,5-bis[pyridin-2-yl-[2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]boranyl]phenyl]-pyridin-2-yl-[2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]borane
SMILESFC(F)(F)c1ccc(COc2ccccc2B(c2cc(B(c3ccccn3)c3ccccc3OCc3ccc(C(F)(F)F)cc3)cc(B(c3ccccn3)c3ccccc3OCc3ccc(C(F)(F)F)cc3)c2)c2ccccn2)cc1
InChIInChI=1S/C63H45B3F9N3O3/c67-61(68,69)46-28-22-43(23-29-46)40-79-55-16-4-1-13-52(55)64(58-19-7-10-34-76-58)49-37-50(65(59-20-8-11-35-77-59)53-14-2-5-17-56(53)80-41-44-24-30-47(31-25-44)62(70,71)72)39-51(38-49)66(60-21-9-12-36-78-60)54-15-3-6-18-57(54)81-42-45-26-32-48(33-27-45)63(73,74)75/h1-39H,40-42H2
InChIKeySSSRFGNWYSNUBH-UHFFFAOYSA-N
XLogP9.21
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 ≤ 59.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 [3,5-bis[pyridin-2-yl-[2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]boranyl]phenyl]-pyridin-2-yl-[2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]borane?
The IUPAC name of [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) is [3,5-bis[pyridin-2-yl-[2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]boranyl]phenyl]-pyridin-2-yl-[2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]borane.
What is the SMILES notation for [3,5-bis[pyridin-2-yl-[2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]boranyl]phenyl]-pyridin-2-yl-[2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]borane?
The canonical SMILES for [3,5-bis[pyridin-2-yl-[2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]boranyl]phenyl]-pyridin-2-yl-[2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]borane is FC(F)(F)c1ccc(COc2ccccc2B(c2cc(B(c3ccccn3)c3ccccc3OCc3ccc(C(F)(F)F)cc3)cc(B(c3ccccn3)c3ccccc3OCc3ccc(C(F)(F)F)cc3)c2)c2ccccn2)cc1.
What is the InChIKey of [3,5-bis[pyridin-2-yl-[2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]boranyl]phenyl]-pyridin-2-yl-[2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]borane?
The InChIKey is SSSRFGNWYSNUBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H45B3F9N3O3/c67-61(68,69)46-28-22-43(23-29-46)40-79-55-16-4-1-13-52(55)64(58-19-7-10-34-76-58)49-37-50(65(59-20-8-11-35-77-59)53-14-2-5-17-56(53)80-41-44-24-30-47(31-25-44)62(70,71)72)39-51(38-49)66(60-21-9-12-36-78-60)54-15-3-6-18-57(54)81-42-45-26-32-48(33-27-45)63(73,74)75/h1-39H,40-42H2.
What are the key properties of [3,5-bis[pyridin-2-yl-[2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]boranyl]phenyl]-pyridin-2-yl-[2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]borane?
[3,5-bis[pyridin-2-yl-[2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]boranyl]phenyl]-pyridin-2-yl-[2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]borane has a molecular weight of 1095.49 g/mol, XLogP of 9.21, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis[pyridin-2-yl-[2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]boranyl]phenyl]-pyridin-2-yl-[2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]borane is sourced from PubChem (CID 87384623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).