4-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-fluorophenyl]borinane-1-carbonitrile

C31H28BFN2O2 — CID 166168279

IUPAC4-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-fluorophenyl]borinane-1-carbonitrile
SMILESN#CB1CCC(c2ccc(-c3ccc(OCc4ccccc4)nc3OCc3ccccc3)cc2F)CC1
InChIInChI=1S/C31H28BFN2O2/c33-29-19-26(11-12-27(29)25-15-17-32(22-34)18-16-25)28-13-14-30(36-20-23-7-3-1-4-8-23)35-31(28)37-21-24-9-5-2-6-10-24/h1-14,19,25H,15-18,20-21H2
InChIKeyXWRRRFIYQZADJO-UHFFFAOYSA-N
MW490.39 g/mol
LogP7.48
Rot. Bonds8

About 4-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-fluorophenyl]borinane-1-carbonitrile

4-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-fluorophenyl]borinane-1-carbonitrile (PubChem CID 166168279) has the molecular formula C31H28BFN2O2 and a molecular weight of 490.39 g/mol. Its IUPAC name is 4-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-fluorophenyl]borinane-1-carbonitrile.

Molecular Properties

Compound Name4-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-fluorophenyl]borinane-1-carbonitrile
PubChem CID166168279
Molecular FormulaC31H28BFN2O2
Molecular Weight490.39 g/mol
Exact Mass490.22
IUPAC Name4-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-fluorophenyl]borinane-1-carbonitrile
SMILESN#CB1CCC(c2ccc(-c3ccc(OCc4ccccc4)nc3OCc3ccccc3)cc2F)CC1
InChIInChI=1S/C31H28BFN2O2/c33-29-19-26(11-12-27(29)25-15-17-32(22-34)18-16-25)28-13-14-30(36-20-23-7-3-1-4-8-23)35-31(28)37-21-24-9-5-2-6-10-24/h1-14,19,25H,15-18,20-21H2
InChIKeyXWRRRFIYQZADJO-UHFFFAOYSA-N
XLogP7.48
TPSA55.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.39
LogP ≤ 57.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-fluorobenzoic acid
CID 175422727
tert-butyl 4-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-fluorophenyl]-3,3-difluoropiperidine-1-carboxylate
CID 166169038
3-(4-bromophenyl)-2,6-bis(phenylmethoxy)pyridine
CID 163203487
1-[1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-fluorophenyl]piperidin-4-yl]ethyl acetate
CID 168873319
tert-butyl 3-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-fluorophenyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 175911001
4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3,5-difluoroaniline
CID 168874664
1-[(4R)-1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-fluorophenyl]-3,3-difluoropiperidin-4-yl]-4-methylpiperazine
CID 176932326
3-(4-nitrophenyl)-2,6-bis(phenylmethoxy)pyridine
CID 170322517
tert-butyl 4-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-fluorophenyl]piperazine-1-carboxylate
CID 166168823
3-(4-bromophenyl)-2,6-bis(phenylmethoxy)pyridine;formic acid
CID 175548926
2,6-bis(phenylmethoxy)-3-(4-pyrrol-1-ylphenyl)pyridine
CID 175543369
1-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]piperidin-4-one
CID 170007907

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-fluorophenyl]borinane-1-carbonitrile?
The IUPAC name of 4-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-fluorophenyl]borinane-1-carbonitrile (CID 166168279) is 4-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-fluorophenyl]borinane-1-carbonitrile.
What is the SMILES notation for 4-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-fluorophenyl]borinane-1-carbonitrile?
The canonical SMILES for 4-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-fluorophenyl]borinane-1-carbonitrile is N#CB1CCC(c2ccc(-c3ccc(OCc4ccccc4)nc3OCc3ccccc3)cc2F)CC1.
What is the InChIKey of 4-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-fluorophenyl]borinane-1-carbonitrile?
The InChIKey is XWRRRFIYQZADJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28BFN2O2/c33-29-19-26(11-12-27(29)25-15-17-32(22-34)18-16-25)28-13-14-30(36-20-23-7-3-1-4-8-23)35-31(28)37-21-24-9-5-2-6-10-24/h1-14,19,25H,15-18,20-21H2.
What are the key properties of 4-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-fluorophenyl]borinane-1-carbonitrile?
4-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-fluorophenyl]borinane-1-carbonitrile has a molecular weight of 490.39 g/mol, XLogP of 7.48, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-fluorophenyl]borinane-1-carbonitrile is sourced from PubChem (CID 166168279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).