[4-ethyl-2-[(Z)-(4-ethyl-3,5-dimethylpyrrol-2-ylidene)-(2,4,6-trimethylphenyl)methyl]-3,5-dimethylpyrrol-1-yl]-difluoroborane

C26H33BF2N2 — CID 139256798

About [4-ethyl-2-[(Z)-(4-ethyl-3,5-dimethylpyrrol-2-ylidene)-(2,4,6-trimethylphenyl)methyl]-3,5-dimethylpyrrol-1-yl]-difluoroborane

[4-ethyl-2-[(Z)-(4-ethyl-3,5-dimethylpyrrol-2-ylidene)-(2,4,6-trimethylphenyl)methyl]-3,5-dimethylpyrrol-1-yl]-difluoroborane (PubChem CID 139256798) has the molecular formula C26H33BF2N2 and a molecular weight of 422.37 g/mol. Its IUPAC name is [4-ethyl-2-[(Z)-(4-ethyl-3,5-dimethylpyrrol-2-ylidene)-(2,4,6-trimethylphenyl)methyl]-3,5-dimethylpyrrol-1-yl]-difluoroborane.

Molecular Properties

• Compound Name: [4-ethyl-2-[(Z)-(4-ethyl-3,5-dimethylpyrrol-2-ylidene)-(2,4,6-trimethylphenyl)methyl]-3,5-dimethylpyrrol-1-yl]-difluoroborane
• PubChem CID: 139256798
• Molecular Formula: C26H33BF2N2
• Molecular Weight: 422.37 g/mol
• Exact Mass: 422.27
• IUPAC Name: [4-ethyl-2-[(Z)-(4-ethyl-3,5-dimethylpyrrol-2-ylidene)-(2,4,6-trimethylphenyl)methyl]-3,5-dimethylpyrrol-1-yl]-difluoroborane
• SMILES: CCC1=C(C)/C(=C(\c2c(C)cc(C)cc2C)c2c(C)c(CC)c(C)n2B(F)F)N=C1C
• InChI: InChI=1S/C26H33BF2N2/c1-10-21-17(6)25(30-19(21)8)24(23-15(4)12-14(3)13-16(23)5)26-18(7)22(11-2)20(9)31(26)27(28)29/h12-13H,10-11H2,1-9H3/b25-24-
• InChIKey: VFLNQROUEACWEE-IZHYLOQSSA-N
• XLogP: 7.32
• TPSA: 17.29 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	422.37
LogP ≤ 5	7.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-ethyl-2-[(Z)-(4-ethyl-3,5-dimethylpyrrol-2-ylidene)-(2,4,6-trimethylphenyl)methyl]-3,5-dimethylpyrrol-1-yl]-difluoroborane?

The IUPAC name of [4-ethyl-2-[(Z)-(4-ethyl-3,5-dimethylpyrrol-2-ylidene)-(2,4,6-trimethylphenyl)methyl]-3,5-dimethylpyrrol-1-yl]-difluoroborane (CID 139256798) is [4-ethyl-2-[(Z)-(4-ethyl-3,5-dimethylpyrrol-2-ylidene)-(2,4,6-trimethylphenyl)methyl]-3,5-dimethylpyrrol-1-yl]-difluoroborane.

What is the SMILES notation for [4-ethyl-2-[(Z)-(4-ethyl-3,5-dimethylpyrrol-2-ylidene)-(2,4,6-trimethylphenyl)methyl]-3,5-dimethylpyrrol-1-yl]-difluoroborane?

The canonical SMILES for [4-ethyl-2-[(Z)-(4-ethyl-3,5-dimethylpyrrol-2-ylidene)-(2,4,6-trimethylphenyl)methyl]-3,5-dimethylpyrrol-1-yl]-difluoroborane is CCC1=C(C)/C(=C(\c2c(C)cc(C)cc2C)c2c(C)c(CC)c(C)n2B(F)F)N=C1C.

What is the InChIKey of [4-ethyl-2-[(Z)-(4-ethyl-3,5-dimethylpyrrol-2-ylidene)-(2,4,6-trimethylphenyl)methyl]-3,5-dimethylpyrrol-1-yl]-difluoroborane?

The InChIKey is VFLNQROUEACWEE-IZHYLOQSSA-N. The full InChI is InChI=1S/C26H33BF2N2/c1-10-21-17(6)25(30-19(21)8)24(23-15(4)12-14(3)13-16(23)5)26-18(7)22(11-2)20(9)31(26)27(28)29/h12-13H,10-11H2,1-9H3/b25-24-.

What are the key properties of [4-ethyl-2-[(Z)-(4-ethyl-3,5-dimethylpyrrol-2-ylidene)-(2,4,6-trimethylphenyl)methyl]-3,5-dimethylpyrrol-1-yl]-difluoroborane?

[4-ethyl-2-[(Z)-(4-ethyl-3,5-dimethylpyrrol-2-ylidene)-(2,4,6-trimethylphenyl)methyl]-3,5-dimethylpyrrol-1-yl]-difluoroborane has a molecular weight of 422.37 g/mol, XLogP of 7.32, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [4-ethyl-2-[(Z)-(4-ethyl-3,5-dimethylpyrrol-2-ylidene)-(2,4,6-trimethylphenyl)methyl]-3,5-dimethylpyrrol-1-yl]-difluoroborane is sourced from PubChem (CID 139256798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).