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

C19H18BF2IN2 — CID 10742170

IUPAC[2-[(Z)-(3,5-dimethylpyrrol-2-ylidene)-(4-iodophenyl)methyl]-3,5-dimethylpyrrol-1-yl]-difluoroborane
SMILESCC1=CC(C)=N/C1=C(/c1ccc(I)cc1)c1c(C)cc(C)n1B(F)F
InChIInChI=1S/C19H18BF2IN2/c1-11-9-13(3)24-18(11)17(15-5-7-16(23)8-6-15)19-12(2)10-14(4)25(19)20(21)22/h5-10H,1-4H3/b18-17-
InChIKeyNONZAORHPSHZRC-ZCXUNETKSA-N
MW450.08 g/mol
LogP5.66
Rot. Bonds3

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

[2-[(Z)-(3,5-dimethylpyrrol-2-ylidene)-(4-iodophenyl)methyl]-3,5-dimethylpyrrol-1-yl]-difluoroborane (PubChem CID 10742170) has the molecular formula C19H18BF2IN2 and a molecular weight of 450.08 g/mol. Its IUPAC name is [2-[(Z)-(3,5-dimethylpyrrol-2-ylidene)-(4-iodophenyl)methyl]-3,5-dimethylpyrrol-1-yl]-difluoroborane.

Molecular Properties

Compound Name[2-[(Z)-(3,5-dimethylpyrrol-2-ylidene)-(4-iodophenyl)methyl]-3,5-dimethylpyrrol-1-yl]-difluoroborane
PubChem CID10742170
Molecular FormulaC19H18BF2IN2
Molecular Weight450.08 g/mol
Exact Mass450.06
IUPAC Name[2-[(Z)-(3,5-dimethylpyrrol-2-ylidene)-(4-iodophenyl)methyl]-3,5-dimethylpyrrol-1-yl]-difluoroborane
SMILESCC1=CC(C)=N/C1=C(/c1ccc(I)cc1)c1c(C)cc(C)n1B(F)F
InChIInChI=1S/C19H18BF2IN2/c1-11-9-13(3)24-18(11)17(15-5-7-16(23)8-6-15)19-12(2)10-14(4)25(19)20(21)22/h5-10H,1-4H3/b18-17-
InChIKeyNONZAORHPSHZRC-ZCXUNETKSA-N
XLogP5.66
TPSA17.29 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.08
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [2-[(Z)-(3,5-dimethylpyrrol-2-ylidene)-(4-iodophenyl)methyl]-3,5-dimethylpyrrol-1-yl]-difluoroborane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Bodipy 505/515
CID 16679984
[1-[(3,5-Dimethyl-1H-pyrrol-2-yl)(3,5-dimethyl-2H-pyrrol-2-ylidene)methyl]-4-iodobenzene](difluoroborane)
CID 25058171
Pyrromethene 546
CID 14766991
2,2-Difluoro-5,11-diiodo-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
CID 46700809
2,5-Dimethyl-1-phenethyl-1H-pyrrole
CID 2442134
2,2-Difluoro-5,11-diiodo-8-(4-iodophenyl)-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
CID 46884131
2,2-Difluoro-5,11-diiodo-4,6,10,12-tetramethyl-8-pyridin-4-yl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
CID 122207825
2,2-Difluoro-5,11-diiodo-4,6,10,12-tetramethyl-8-(4-nitrophenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
CID 145992943
2,2-Difluoro-5,11-diiodo-4,6,10,12-tetramethyl-8-(1-methylpyridin-1-ium-3-yl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene iodide
CID 166629780
2,2-Difluoro-8-(1-heptylpyridin-1-ium-3-yl)-5,11-diiodo-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene iodide
CID 166634956
4-[(1E,3E)-4-(2,2-difluoro-6-methyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl)buta-1,3-dienyl]-N,N-dimethylaniline
CID 168273101
4-[(E)-2-(2,2-difluoro-6-methyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl)ethenyl]-N,N-dimethylaniline
CID 168279903

Frequently Asked Questions

What is the IUPAC name of [2-[(Z)-(3,5-dimethylpyrrol-2-ylidene)-(4-iodophenyl)methyl]-3,5-dimethylpyrrol-1-yl]-difluoroborane?
The IUPAC name of [2-[(Z)-(3,5-dimethylpyrrol-2-ylidene)-(4-iodophenyl)methyl]-3,5-dimethylpyrrol-1-yl]-difluoroborane (CID 10742170) is [2-[(Z)-(3,5-dimethylpyrrol-2-ylidene)-(4-iodophenyl)methyl]-3,5-dimethylpyrrol-1-yl]-difluoroborane.
What is the SMILES notation for [2-[(Z)-(3,5-dimethylpyrrol-2-ylidene)-(4-iodophenyl)methyl]-3,5-dimethylpyrrol-1-yl]-difluoroborane?
The canonical SMILES for [2-[(Z)-(3,5-dimethylpyrrol-2-ylidene)-(4-iodophenyl)methyl]-3,5-dimethylpyrrol-1-yl]-difluoroborane is CC1=CC(C)=N/C1=C(/c1ccc(I)cc1)c1c(C)cc(C)n1B(F)F.
What is the InChIKey of [2-[(Z)-(3,5-dimethylpyrrol-2-ylidene)-(4-iodophenyl)methyl]-3,5-dimethylpyrrol-1-yl]-difluoroborane?
The InChIKey is NONZAORHPSHZRC-ZCXUNETKSA-N. The full InChI is InChI=1S/C19H18BF2IN2/c1-11-9-13(3)24-18(11)17(15-5-7-16(23)8-6-15)19-12(2)10-14(4)25(19)20(21)22/h5-10H,1-4H3/b18-17-.
What are the key properties of [2-[(Z)-(3,5-dimethylpyrrol-2-ylidene)-(4-iodophenyl)methyl]-3,5-dimethylpyrrol-1-yl]-difluoroborane?
[2-[(Z)-(3,5-dimethylpyrrol-2-ylidene)-(4-iodophenyl)methyl]-3,5-dimethylpyrrol-1-yl]-difluoroborane has a molecular weight of 450.08 g/mol, XLogP of 5.66, 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-iodophenyl)methyl]-3,5-dimethylpyrrol-1-yl]-difluoroborane is sourced from PubChem (CID 10742170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).