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

C21H19BF2N2 — CID 122226190

IUPAC[2-[(Z)-(3,5-dimethylpyrrol-2-ylidene)-(4-ethynylphenyl)methyl]-3,5-dimethylpyrrol-1-yl]-difluoroborane
SMILESC#Cc1ccc(/C(=C2/N=C(C)C=C2C)c2c(C)cc(C)n2B(F)F)cc1
InChIInChI=1S/C21H19BF2N2/c1-6-17-7-9-18(10-8-17)19(20-13(2)11-15(4)25-20)21-14(3)12-16(5)26(21)22(23)24/h1,7-12H,2-5H3/b20-19-
InChIKeyVEWFXUIZMSWPHA-VXPUYCOJSA-N
MW348.21 g/mol
LogP5.04
Rot. Bonds3

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

[2-[(Z)-(3,5-dimethylpyrrol-2-ylidene)-(4-ethynylphenyl)methyl]-3,5-dimethylpyrrol-1-yl]-difluoroborane (PubChem CID 122226190) has the molecular formula C21H19BF2N2 and a molecular weight of 348.21 g/mol. Its IUPAC name is [2-[(Z)-(3,5-dimethylpyrrol-2-ylidene)-(4-ethynylphenyl)methyl]-3,5-dimethylpyrrol-1-yl]-difluoroborane.

Molecular Properties

Compound Name[2-[(Z)-(3,5-dimethylpyrrol-2-ylidene)-(4-ethynylphenyl)methyl]-3,5-dimethylpyrrol-1-yl]-difluoroborane
PubChem CID122226190
Molecular FormulaC21H19BF2N2
Molecular Weight348.21 g/mol
Exact Mass348.16
IUPAC Name[2-[(Z)-(3,5-dimethylpyrrol-2-ylidene)-(4-ethynylphenyl)methyl]-3,5-dimethylpyrrol-1-yl]-difluoroborane
SMILESC#Cc1ccc(/C(=C2/N=C(C)C=C2C)c2c(C)cc(C)n2B(F)F)cc1
InChIInChI=1S/C21H19BF2N2/c1-6-17-7-9-18(10-8-17)19(20-13(2)11-15(4)25-20)21-14(3)12-16(5)26(21)22(23)24/h1,7-12H,2-5H3/b20-19-
InChIKeyVEWFXUIZMSWPHA-VXPUYCOJSA-N
XLogP5.04
TPSA17.29 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.21
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[(Z)-(3,5-dimethylpyrrol-2-ylidene)-(4-ethynylphenyl)methyl]-3,5-dimethylpyrrol-1-yl]-difluoroborane?
The IUPAC name of [2-[(Z)-(3,5-dimethylpyrrol-2-ylidene)-(4-ethynylphenyl)methyl]-3,5-dimethylpyrrol-1-yl]-difluoroborane (CID 122226190) is [2-[(Z)-(3,5-dimethylpyrrol-2-ylidene)-(4-ethynylphenyl)methyl]-3,5-dimethylpyrrol-1-yl]-difluoroborane.
What is the SMILES notation for [2-[(Z)-(3,5-dimethylpyrrol-2-ylidene)-(4-ethynylphenyl)methyl]-3,5-dimethylpyrrol-1-yl]-difluoroborane?
The canonical SMILES for [2-[(Z)-(3,5-dimethylpyrrol-2-ylidene)-(4-ethynylphenyl)methyl]-3,5-dimethylpyrrol-1-yl]-difluoroborane is C#Cc1ccc(/C(=C2/N=C(C)C=C2C)c2c(C)cc(C)n2B(F)F)cc1.
What is the InChIKey of [2-[(Z)-(3,5-dimethylpyrrol-2-ylidene)-(4-ethynylphenyl)methyl]-3,5-dimethylpyrrol-1-yl]-difluoroborane?
The InChIKey is VEWFXUIZMSWPHA-VXPUYCOJSA-N. The full InChI is InChI=1S/C21H19BF2N2/c1-6-17-7-9-18(10-8-17)19(20-13(2)11-15(4)25-20)21-14(3)12-16(5)26(21)22(23)24/h1,7-12H,2-5H3/b20-19-.
What are the key properties of [2-[(Z)-(3,5-dimethylpyrrol-2-ylidene)-(4-ethynylphenyl)methyl]-3,5-dimethylpyrrol-1-yl]-difluoroborane?
[2-[(Z)-(3,5-dimethylpyrrol-2-ylidene)-(4-ethynylphenyl)methyl]-3,5-dimethylpyrrol-1-yl]-difluoroborane has a molecular weight of 348.21 g/mol, XLogP of 5.04, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(Z)-(3,5-dimethylpyrrol-2-ylidene)-(4-ethynylphenyl)methyl]-3,5-dimethylpyrrol-1-yl]-difluoroborane is sourced from PubChem (CID 122226190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).