difluoro-[2-[(Z)-[1-methyl-5-[(1E,3E)-4-phenylbuta-1,3-dienyl]pyrrol-1-ium-2-ylidene]methyl]-5-propylpyrrol-1-yl]borane

C23H24BF2N2+ — CID 156682075

IUPACdifluoro-[2-[(Z)-[1-methyl-5-[(1E,3E)-4-phenylbuta-1,3-dienyl]pyrrol-1-ium-2-ylidene]methyl]-5-propylpyrrol-1-yl]borane
SMILESCCCc1ccc(/C=C2/C=CC(/C=C/C=C/c3ccccc3)=[N+]2C)n1B(F)F
InChIInChI=1S/C23H24BF2N2/c1-3-9-21-15-17-23(28(21)24(25)26)18-22-16-14-20(27(22)2)13-8-7-12-19-10-5-4-6-11-19/h4-8,10-18H,3,9H2,1-2H3/q+1/b12-7+,13-8+
InChIKeySWVSGJSIIOAZFI-INOXDZRUSA-N
MW377.27 g/mol
LogP5.48
Rot. Bonds7

About difluoro-[2-[(Z)-[1-methyl-5-[(1E,3E)-4-phenylbuta-1,3-dienyl]pyrrol-1-ium-2-ylidene]methyl]-5-propylpyrrol-1-yl]borane

difluoro-[2-[(Z)-[1-methyl-5-[(1E,3E)-4-phenylbuta-1,3-dienyl]pyrrol-1-ium-2-ylidene]methyl]-5-propylpyrrol-1-yl]borane (PubChem CID 156682075) has the molecular formula C23H24BF2N2+ and a molecular weight of 377.27 g/mol. Its IUPAC name is difluoro-[2-[(Z)-[1-methyl-5-[(1E,3E)-4-phenylbuta-1,3-dienyl]pyrrol-1-ium-2-ylidene]methyl]-5-propylpyrrol-1-yl]borane.

Molecular Properties

Compound Namedifluoro-[2-[(Z)-[1-methyl-5-[(1E,3E)-4-phenylbuta-1,3-dienyl]pyrrol-1-ium-2-ylidene]methyl]-5-propylpyrrol-1-yl]borane
PubChem CID156682075
Molecular FormulaC23H24BF2N2+
Molecular Weight377.27 g/mol
Exact Mass377.20
IUPAC Namedifluoro-[2-[(Z)-[1-methyl-5-[(1E,3E)-4-phenylbuta-1,3-dienyl]pyrrol-1-ium-2-ylidene]methyl]-5-propylpyrrol-1-yl]borane
SMILESCCCc1ccc(/C=C2/C=CC(/C=C/C=C/c3ccccc3)=[N+]2C)n1B(F)F
InChIInChI=1S/C23H24BF2N2/c1-3-9-21-15-17-23(28(21)24(25)26)18-22-16-14-20(27(22)2)13-8-7-12-19-10-5-4-6-11-19/h4-8,10-18H,3,9H2,1-2H3/q+1/b12-7+,13-8+
InChIKeySWVSGJSIIOAZFI-INOXDZRUSA-N
XLogP5.48
TPSA7.94 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.27
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of difluoro-[2-[(Z)-[1-methyl-5-[(1E,3E)-4-phenylbuta-1,3-dienyl]pyrrol-1-ium-2-ylidene]methyl]-5-propylpyrrol-1-yl]borane?
The IUPAC name of difluoro-[2-[(Z)-[1-methyl-5-[(1E,3E)-4-phenylbuta-1,3-dienyl]pyrrol-1-ium-2-ylidene]methyl]-5-propylpyrrol-1-yl]borane (CID 156682075) is difluoro-[2-[(Z)-[1-methyl-5-[(1E,3E)-4-phenylbuta-1,3-dienyl]pyrrol-1-ium-2-ylidene]methyl]-5-propylpyrrol-1-yl]borane.
What is the SMILES notation for difluoro-[2-[(Z)-[1-methyl-5-[(1E,3E)-4-phenylbuta-1,3-dienyl]pyrrol-1-ium-2-ylidene]methyl]-5-propylpyrrol-1-yl]borane?
The canonical SMILES for difluoro-[2-[(Z)-[1-methyl-5-[(1E,3E)-4-phenylbuta-1,3-dienyl]pyrrol-1-ium-2-ylidene]methyl]-5-propylpyrrol-1-yl]borane is CCCc1ccc(/C=C2/C=CC(/C=C/C=C/c3ccccc3)=[N+]2C)n1B(F)F.
What is the InChIKey of difluoro-[2-[(Z)-[1-methyl-5-[(1E,3E)-4-phenylbuta-1,3-dienyl]pyrrol-1-ium-2-ylidene]methyl]-5-propylpyrrol-1-yl]borane?
The InChIKey is SWVSGJSIIOAZFI-INOXDZRUSA-N. The full InChI is InChI=1S/C23H24BF2N2/c1-3-9-21-15-17-23(28(21)24(25)26)18-22-16-14-20(27(22)2)13-8-7-12-19-10-5-4-6-11-19/h4-8,10-18H,3,9H2,1-2H3/q+1/b12-7+,13-8+.
What are the key properties of difluoro-[2-[(Z)-[1-methyl-5-[(1E,3E)-4-phenylbuta-1,3-dienyl]pyrrol-1-ium-2-ylidene]methyl]-5-propylpyrrol-1-yl]borane?
difluoro-[2-[(Z)-[1-methyl-5-[(1E,3E)-4-phenylbuta-1,3-dienyl]pyrrol-1-ium-2-ylidene]methyl]-5-propylpyrrol-1-yl]borane has a molecular weight of 377.27 g/mol, XLogP of 5.48, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for difluoro-[2-[(Z)-[1-methyl-5-[(1E,3E)-4-phenylbuta-1,3-dienyl]pyrrol-1-ium-2-ylidene]methyl]-5-propylpyrrol-1-yl]borane is sourced from PubChem (CID 156682075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).