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

C63H45B3F9N3O3 — CID 87384624

IUPAC[3,5-bis[phenylmethoxy-[2-pyridin-2-yl-4-(trifluoromethyl)phenyl]boranyl]phenyl]-phenylmethoxy-[2-pyridin-2-yl-4-(trifluoromethyl)phenyl]borane
SMILESFC(F)(F)c1ccc(B(OCc2ccccc2)c2cc(B(OCc3ccccc3)c3ccc(C(F)(F)F)cc3-c3ccccn3)cc(B(OCc3ccccc3)c3ccc(C(F)(F)F)cc3-c3ccccn3)c2)c(-c2ccccn2)c1
InChIInChI=1S/C63H45B3F9N3O3/c67-61(68,69)46-25-28-55(52(34-46)58-22-10-13-31-76-58)64(79-40-43-16-4-1-5-17-43)49-37-50(65(80-41-44-18-6-2-7-19-44)56-29-26-47(62(70,71)72)35-53(56)59-23-11-14-32-77-59)39-51(38-49)66(81-42-45-20-8-3-9-21-45)57-30-27-48(63(73,74)75)36-54(57)60-24-12-15-33-78-60/h1-39H,40-42H2
InChIKeyFZZVDDPTOMEDPO-UHFFFAOYSA-N
MW1095.49 g/mol
LogP11.90
Rot. Bonds18

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

[3,5-bis[phenylmethoxy-[2-pyridin-2-yl-4-(trifluoromethyl)phenyl]boranyl]phenyl]-phenylmethoxy-[2-pyridin-2-yl-4-(trifluoromethyl)phenyl]borane (PubChem CID 87384624) has the molecular formula C63H45B3F9N3O3 and a molecular weight of 1095.49 g/mol. Its IUPAC name is [3,5-bis[phenylmethoxy-[2-pyridin-2-yl-4-(trifluoromethyl)phenyl]boranyl]phenyl]-phenylmethoxy-[2-pyridin-2-yl-4-(trifluoromethyl)phenyl]borane.

Molecular Properties

Compound Name[3,5-bis[phenylmethoxy-[2-pyridin-2-yl-4-(trifluoromethyl)phenyl]boranyl]phenyl]-phenylmethoxy-[2-pyridin-2-yl-4-(trifluoromethyl)phenyl]borane
PubChem CID87384624
Molecular FormulaC63H45B3F9N3O3
Molecular Weight1095.49 g/mol
Exact Mass1095.36
IUPAC Name[3,5-bis[phenylmethoxy-[2-pyridin-2-yl-4-(trifluoromethyl)phenyl]boranyl]phenyl]-phenylmethoxy-[2-pyridin-2-yl-4-(trifluoromethyl)phenyl]borane
SMILESFC(F)(F)c1ccc(B(OCc2ccccc2)c2cc(B(OCc3ccccc3)c3ccc(C(F)(F)F)cc3-c3ccccn3)cc(B(OCc3ccccc3)c3ccc(C(F)(F)F)cc3-c3ccccn3)c2)c(-c2ccccn2)c1
InChIInChI=1S/C63H45B3F9N3O3/c67-61(68,69)46-25-28-55(52(34-46)58-22-10-13-31-76-58)64(79-40-43-16-4-1-5-17-43)49-37-50(65(80-41-44-18-6-2-7-19-44)56-29-26-47(62(70,71)72)35-53(56)59-23-11-14-32-77-59)39-51(38-49)66(81-42-45-20-8-3-9-21-45)57-30-27-48(63(73,74)75)36-54(57)60-24-12-15-33-78-60/h1-39H,40-42H2
InChIKeyFZZVDDPTOMEDPO-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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Frequently Asked Questions

What is the IUPAC name of [3,5-bis[phenylmethoxy-[2-pyridin-2-yl-4-(trifluoromethyl)phenyl]boranyl]phenyl]-phenylmethoxy-[2-pyridin-2-yl-4-(trifluoromethyl)phenyl]borane?
The IUPAC name of [3,5-bis[phenylmethoxy-[2-pyridin-2-yl-4-(trifluoromethyl)phenyl]boranyl]phenyl]-phenylmethoxy-[2-pyridin-2-yl-4-(trifluoromethyl)phenyl]borane (CID 87384624) is [3,5-bis[phenylmethoxy-[2-pyridin-2-yl-4-(trifluoromethyl)phenyl]boranyl]phenyl]-phenylmethoxy-[2-pyridin-2-yl-4-(trifluoromethyl)phenyl]borane.
What is the SMILES notation for [3,5-bis[phenylmethoxy-[2-pyridin-2-yl-4-(trifluoromethyl)phenyl]boranyl]phenyl]-phenylmethoxy-[2-pyridin-2-yl-4-(trifluoromethyl)phenyl]borane?
The canonical SMILES for [3,5-bis[phenylmethoxy-[2-pyridin-2-yl-4-(trifluoromethyl)phenyl]boranyl]phenyl]-phenylmethoxy-[2-pyridin-2-yl-4-(trifluoromethyl)phenyl]borane is FC(F)(F)c1ccc(B(OCc2ccccc2)c2cc(B(OCc3ccccc3)c3ccc(C(F)(F)F)cc3-c3ccccn3)cc(B(OCc3ccccc3)c3ccc(C(F)(F)F)cc3-c3ccccn3)c2)c(-c2ccccn2)c1.
What is the InChIKey of [3,5-bis[phenylmethoxy-[2-pyridin-2-yl-4-(trifluoromethyl)phenyl]boranyl]phenyl]-phenylmethoxy-[2-pyridin-2-yl-4-(trifluoromethyl)phenyl]borane?
The InChIKey is FZZVDDPTOMEDPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H45B3F9N3O3/c67-61(68,69)46-25-28-55(52(34-46)58-22-10-13-31-76-58)64(79-40-43-16-4-1-5-17-43)49-37-50(65(80-41-44-18-6-2-7-19-44)56-29-26-47(62(70,71)72)35-53(56)59-23-11-14-32-77-59)39-51(38-49)66(81-42-45-20-8-3-9-21-45)57-30-27-48(63(73,74)75)36-54(57)60-24-12-15-33-78-60/h1-39H,40-42H2.
What are the key properties of [3,5-bis[phenylmethoxy-[2-pyridin-2-yl-4-(trifluoromethyl)phenyl]boranyl]phenyl]-phenylmethoxy-[2-pyridin-2-yl-4-(trifluoromethyl)phenyl]borane?
[3,5-bis[phenylmethoxy-[2-pyridin-2-yl-4-(trifluoromethyl)phenyl]boranyl]phenyl]-phenylmethoxy-[2-pyridin-2-yl-4-(trifluoromethyl)phenyl]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[phenylmethoxy-[2-pyridin-2-yl-4-(trifluoromethyl)phenyl]boranyl]phenyl]-phenylmethoxy-[2-pyridin-2-yl-4-(trifluoromethyl)phenyl]borane is sourced from PubChem (CID 87384624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).