difluoro-[(2Z)-2-[(5-propan-2-yl-1H-pyrrol-2-yl)methylidene]-5-(1H-pyrrol-2-yl)pyrrol-1-ium-1-yl]borane

C16H17BF2N3+ — CID 164806332

IUPACdifluoro-[(2Z)-2-[(5-propan-2-yl-1H-pyrrol-2-yl)methylidene]-5-(1H-pyrrol-2-yl)pyrrol-1-ium-1-yl]borane
SMILESCC(C)c1ccc(/C=C2/C=CC(c3ccc[nH]3)=[N+]2B(F)F)[nH]1
InChIInChI=1S/C16H16BF2N3/c1-11(2)14-7-5-12(21-14)10-13-6-8-16(22(13)17(18)19)15-4-3-9-20-15/h3-11H,1-2H3,(H,20,21)/p+1
InChIKeyPTPNYWNVJUEEMA-UHFFFAOYSA-O
MW300.14 g/mol
LogP3.80
Rot. Bonds4

About difluoro-[(2Z)-2-[(5-propan-2-yl-1H-pyrrol-2-yl)methylidene]-5-(1H-pyrrol-2-yl)pyrrol-1-ium-1-yl]borane

difluoro-[(2Z)-2-[(5-propan-2-yl-1H-pyrrol-2-yl)methylidene]-5-(1H-pyrrol-2-yl)pyrrol-1-ium-1-yl]borane (PubChem CID 164806332) has the molecular formula C16H17BF2N3+ and a molecular weight of 300.14 g/mol. Its IUPAC name is difluoro-[(2Z)-2-[(5-propan-2-yl-1H-pyrrol-2-yl)methylidene]-5-(1H-pyrrol-2-yl)pyrrol-1-ium-1-yl]borane.

Molecular Properties

Compound Namedifluoro-[(2Z)-2-[(5-propan-2-yl-1H-pyrrol-2-yl)methylidene]-5-(1H-pyrrol-2-yl)pyrrol-1-ium-1-yl]borane
PubChem CID164806332
Molecular FormulaC16H17BF2N3+
Molecular Weight300.14 g/mol
Exact Mass300.15
IUPAC Namedifluoro-[(2Z)-2-[(5-propan-2-yl-1H-pyrrol-2-yl)methylidene]-5-(1H-pyrrol-2-yl)pyrrol-1-ium-1-yl]borane
SMILESCC(C)c1ccc(/C=C2/C=CC(c3ccc[nH]3)=[N+]2B(F)F)[nH]1
InChIInChI=1S/C16H16BF2N3/c1-11(2)14-7-5-12(21-14)10-13-6-8-16(22(13)17(18)19)15-4-3-9-20-15/h3-11H,1-2H3,(H,20,21)/p+1
InChIKeyPTPNYWNVJUEEMA-UHFFFAOYSA-O
XLogP3.80
TPSA34.59 Ų
H-Bond Donors2
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.14
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 100

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 difluoro-[(2Z)-2-[(5-propan-2-yl-1H-pyrrol-2-yl)methylidene]-5-(1H-pyrrol-2-yl)pyrrol-1-ium-1-yl]borane?
The IUPAC name of difluoro-[(2Z)-2-[(5-propan-2-yl-1H-pyrrol-2-yl)methylidene]-5-(1H-pyrrol-2-yl)pyrrol-1-ium-1-yl]borane (CID 164806332) is difluoro-[(2Z)-2-[(5-propan-2-yl-1H-pyrrol-2-yl)methylidene]-5-(1H-pyrrol-2-yl)pyrrol-1-ium-1-yl]borane.
What is the SMILES notation for difluoro-[(2Z)-2-[(5-propan-2-yl-1H-pyrrol-2-yl)methylidene]-5-(1H-pyrrol-2-yl)pyrrol-1-ium-1-yl]borane?
The canonical SMILES for difluoro-[(2Z)-2-[(5-propan-2-yl-1H-pyrrol-2-yl)methylidene]-5-(1H-pyrrol-2-yl)pyrrol-1-ium-1-yl]borane is CC(C)c1ccc(/C=C2/C=CC(c3ccc[nH]3)=[N+]2B(F)F)[nH]1.
What is the InChIKey of difluoro-[(2Z)-2-[(5-propan-2-yl-1H-pyrrol-2-yl)methylidene]-5-(1H-pyrrol-2-yl)pyrrol-1-ium-1-yl]borane?
The InChIKey is PTPNYWNVJUEEMA-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H16BF2N3/c1-11(2)14-7-5-12(21-14)10-13-6-8-16(22(13)17(18)19)15-4-3-9-20-15/h3-11H,1-2H3,(H,20,21)/p+1.
What are the key properties of difluoro-[(2Z)-2-[(5-propan-2-yl-1H-pyrrol-2-yl)methylidene]-5-(1H-pyrrol-2-yl)pyrrol-1-ium-1-yl]borane?
difluoro-[(2Z)-2-[(5-propan-2-yl-1H-pyrrol-2-yl)methylidene]-5-(1H-pyrrol-2-yl)pyrrol-1-ium-1-yl]borane has a molecular weight of 300.14 g/mol, XLogP of 3.80, 4 rotatable bonds, 2 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for difluoro-[(2Z)-2-[(5-propan-2-yl-1H-pyrrol-2-yl)methylidene]-5-(1H-pyrrol-2-yl)pyrrol-1-ium-1-yl]borane is sourced from PubChem (CID 164806332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).