difluoro-[2-methyl-5-[(Z)-(5-methylpyrrol-2-ylidene)-(2,4,6-trimethylphenyl)methyl]pyrrol-1-yl]borane

C20H21BF2N2 — CID 139256793

IUPACdifluoro-[2-methyl-5-[(Z)-(5-methylpyrrol-2-ylidene)-(2,4,6-trimethylphenyl)methyl]pyrrol-1-yl]borane
SMILESCC1=N/C(=C(/c2c(C)cc(C)cc2C)c2ccc(C)n2B(F)F)C=C1
InChIInChI=1S/C20H21BF2N2/c1-12-10-13(2)19(14(3)11-12)20(17-8-6-15(4)24-17)18-9-7-16(5)25(18)21(22)23/h6-11H,1-5H3/b20-17+
InChIKeyNCIAMJWZFLAKOF-LVZFUZTISA-N
MW338.21 g/mol
LogP5.28
Rot. Bonds3

About difluoro-[2-methyl-5-[(Z)-(5-methylpyrrol-2-ylidene)-(2,4,6-trimethylphenyl)methyl]pyrrol-1-yl]borane

difluoro-[2-methyl-5-[(Z)-(5-methylpyrrol-2-ylidene)-(2,4,6-trimethylphenyl)methyl]pyrrol-1-yl]borane (PubChem CID 139256793) has the molecular formula C20H21BF2N2 and a molecular weight of 338.21 g/mol. Its IUPAC name is difluoro-[2-methyl-5-[(Z)-(5-methylpyrrol-2-ylidene)-(2,4,6-trimethylphenyl)methyl]pyrrol-1-yl]borane.

Molecular Properties

Compound Namedifluoro-[2-methyl-5-[(Z)-(5-methylpyrrol-2-ylidene)-(2,4,6-trimethylphenyl)methyl]pyrrol-1-yl]borane
PubChem CID139256793
Molecular FormulaC20H21BF2N2
Molecular Weight338.21 g/mol
Exact Mass338.18
IUPAC Namedifluoro-[2-methyl-5-[(Z)-(5-methylpyrrol-2-ylidene)-(2,4,6-trimethylphenyl)methyl]pyrrol-1-yl]borane
SMILESCC1=N/C(=C(/c2c(C)cc(C)cc2C)c2ccc(C)n2B(F)F)C=C1
InChIInChI=1S/C20H21BF2N2/c1-12-10-13(2)19(14(3)11-12)20(17-8-6-15(4)24-17)18-9-7-16(5)25(18)21(22)23/h6-11H,1-5H3/b20-17+
InChIKeyNCIAMJWZFLAKOF-LVZFUZTISA-N
XLogP5.28
TPSA17.29 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.21
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-[2-methyl-5-[(Z)-(5-methylpyrrol-2-ylidene)-(2,4,6-trimethylphenyl)methyl]pyrrol-1-yl]borane?
The IUPAC name of difluoro-[2-methyl-5-[(Z)-(5-methylpyrrol-2-ylidene)-(2,4,6-trimethylphenyl)methyl]pyrrol-1-yl]borane (CID 139256793) is difluoro-[2-methyl-5-[(Z)-(5-methylpyrrol-2-ylidene)-(2,4,6-trimethylphenyl)methyl]pyrrol-1-yl]borane.
What is the SMILES notation for difluoro-[2-methyl-5-[(Z)-(5-methylpyrrol-2-ylidene)-(2,4,6-trimethylphenyl)methyl]pyrrol-1-yl]borane?
The canonical SMILES for difluoro-[2-methyl-5-[(Z)-(5-methylpyrrol-2-ylidene)-(2,4,6-trimethylphenyl)methyl]pyrrol-1-yl]borane is CC1=N/C(=C(/c2c(C)cc(C)cc2C)c2ccc(C)n2B(F)F)C=C1.
What is the InChIKey of difluoro-[2-methyl-5-[(Z)-(5-methylpyrrol-2-ylidene)-(2,4,6-trimethylphenyl)methyl]pyrrol-1-yl]borane?
The InChIKey is NCIAMJWZFLAKOF-LVZFUZTISA-N. The full InChI is InChI=1S/C20H21BF2N2/c1-12-10-13(2)19(14(3)11-12)20(17-8-6-15(4)24-17)18-9-7-16(5)25(18)21(22)23/h6-11H,1-5H3/b20-17+.
What are the key properties of difluoro-[2-methyl-5-[(Z)-(5-methylpyrrol-2-ylidene)-(2,4,6-trimethylphenyl)methyl]pyrrol-1-yl]borane?
difluoro-[2-methyl-5-[(Z)-(5-methylpyrrol-2-ylidene)-(2,4,6-trimethylphenyl)methyl]pyrrol-1-yl]borane has a molecular weight of 338.21 g/mol, XLogP of 5.28, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for difluoro-[2-methyl-5-[(Z)-(5-methylpyrrol-2-ylidene)-(2,4,6-trimethylphenyl)methyl]pyrrol-1-yl]borane is sourced from PubChem (CID 139256793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).