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

C25H30B2F2N2O2 — CID 139258924

IUPAC[2-[(Z)-(3,5-dimethylpyrrol-2-ylidene)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3,5-dimethylpyrrol-1-yl]-difluoroborane
SMILESCC1=CC(C)=N/C1=C(/c1ccc(B2OC(C)(C)C(C)(C)O2)cc1)c1c(C)cc(C)n1B(F)F
InChIInChI=1S/C25H30B2F2N2O2/c1-15-13-17(3)30-22(15)21(23-16(2)14-18(4)31(23)27(28)29)19-9-11-20(12-10-19)26-32-24(5,6)25(7,8)33-26/h9-14H,1-8H3/b22-21-
InChIKeyXQJHBZDJJQVNKL-DQRAZIAOSA-N
MW450.15 g/mol
LogP5.36
Rot. Bonds4

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

[2-[(Z)-(3,5-dimethylpyrrol-2-ylidene)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3,5-dimethylpyrrol-1-yl]-difluoroborane (PubChem CID 139258924) has the molecular formula C25H30B2F2N2O2 and a molecular weight of 450.15 g/mol. Its IUPAC name is [2-[(Z)-(3,5-dimethylpyrrol-2-ylidene)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3,5-dimethylpyrrol-1-yl]-difluoroborane.

Molecular Properties

Compound Name[2-[(Z)-(3,5-dimethylpyrrol-2-ylidene)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3,5-dimethylpyrrol-1-yl]-difluoroborane
PubChem CID139258924
Molecular FormulaC25H30B2F2N2O2
Molecular Weight450.15 g/mol
Exact Mass450.25
IUPAC Name[2-[(Z)-(3,5-dimethylpyrrol-2-ylidene)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3,5-dimethylpyrrol-1-yl]-difluoroborane
SMILESCC1=CC(C)=N/C1=C(/c1ccc(B2OC(C)(C)C(C)(C)O2)cc1)c1c(C)cc(C)n1B(F)F
InChIInChI=1S/C25H30B2F2N2O2/c1-15-13-17(3)30-22(15)21(23-16(2)14-18(4)31(23)27(28)29)19-9-11-20(12-10-19)26-32-24(5,6)25(7,8)33-26/h9-14H,1-8H3/b22-21-
InChIKeyXQJHBZDJJQVNKL-DQRAZIAOSA-N
XLogP5.36
TPSA35.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.15
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

[1-[(3,5-Dimethyl-1H-pyrrol-2-yl)(3,5-dimethyl-2H-pyrrol-2-ylidene)methyl]-4-iodobenzene](difluoroborane)
CID 25058171
4,4-Difluoro-1,3,5,7-tetramethyl-8-phenyl-4-bora-3a,4a-diaza-s-indacene
CID 25058170
4-[(Z)-(1-difluoroboranyl-4-ethyl-3,5-dimethylpyrrol-2-yl)-(4-ethyl-3,5-dimethylpyrrol-2-ylidene)methyl]aniline
CID 45272118
2-Fluoro-4,6,8,10,12-pentamethyl-2-phenyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
CID 89707157
1-(Difluoroboryl)-2-[alpha-(3,5-dimethyl-2H-pyrrole-2-ylidene)benzyl]-3,5-dimethyl-1H-pyrrole
CID 99938508
5,5-Difluoro-1,3,7,9-tetramethyl-10-(p-tolyl)-5H-dipyrrolo[1,2-c:2 inverted exclamation mark,1 inverted exclamation mark-f][1,3,2]diazaborinin-4-ium-5-uide
CID 102150780
10-(but-3-en-1-yl)-5,5-difluoro-1,3,7,9-tetramethyl-5H-4lambda4,5lambda4-dipyrrolo[1,2-c:2',1'-f][1,3,2]diazaborinine
CID 171393613
[2-[(Z)-(3,5-dimethylpyrrol-2-ylidene)-(4-iodophenyl)methyl]-3,5-dimethylpyrrol-1-yl]-difluoroborane
CID 10742170
10-(2,6-Dimethylphenyl)-5,5-difluoro-1,3,7,9-tetramethyl-5H-dipyrrolo[1,2-c:2 inverted exclamation mark,1 inverted exclamation mark-f][1,3,2]diazaborinin-4-ium-5-uide
CID 102082104
[2-[(Z)-(3,5-dimethylpyrrol-2-ylidene)-(4-ethynylphenyl)methyl]-3,5-dimethylpyrrol-1-yl]-difluoroborane
CID 122226190
[2-[(1Z)-1-(3,5-dimethylpyrrol-2-ylidene)hexyl]-3,5-dimethylpyrrol-1-yl]-difluoroborane
CID 139256315
difluoro-[2-methyl-5-[(Z)-(5-methylpyrrol-2-ylidene)-(2,4,6-trimethylphenyl)methyl]pyrrol-1-yl]borane
CID 139256793

Frequently Asked Questions

What is the IUPAC name of [2-[(Z)-(3,5-dimethylpyrrol-2-ylidene)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3,5-dimethylpyrrol-1-yl]-difluoroborane?
The IUPAC name of [2-[(Z)-(3,5-dimethylpyrrol-2-ylidene)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3,5-dimethylpyrrol-1-yl]-difluoroborane (CID 139258924) is [2-[(Z)-(3,5-dimethylpyrrol-2-ylidene)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3,5-dimethylpyrrol-1-yl]-difluoroborane.
What is the SMILES notation for [2-[(Z)-(3,5-dimethylpyrrol-2-ylidene)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3,5-dimethylpyrrol-1-yl]-difluoroborane?
The canonical SMILES for [2-[(Z)-(3,5-dimethylpyrrol-2-ylidene)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3,5-dimethylpyrrol-1-yl]-difluoroborane is CC1=CC(C)=N/C1=C(/c1ccc(B2OC(C)(C)C(C)(C)O2)cc1)c1c(C)cc(C)n1B(F)F.
What is the InChIKey of [2-[(Z)-(3,5-dimethylpyrrol-2-ylidene)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3,5-dimethylpyrrol-1-yl]-difluoroborane?
The InChIKey is XQJHBZDJJQVNKL-DQRAZIAOSA-N. The full InChI is InChI=1S/C25H30B2F2N2O2/c1-15-13-17(3)30-22(15)21(23-16(2)14-18(4)31(23)27(28)29)19-9-11-20(12-10-19)26-32-24(5,6)25(7,8)33-26/h9-14H,1-8H3/b22-21-.
What are the key properties of [2-[(Z)-(3,5-dimethylpyrrol-2-ylidene)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3,5-dimethylpyrrol-1-yl]-difluoroborane?
[2-[(Z)-(3,5-dimethylpyrrol-2-ylidene)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3,5-dimethylpyrrol-1-yl]-difluoroborane has a molecular weight of 450.15 g/mol, XLogP of 5.36, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(Z)-(3,5-dimethylpyrrol-2-ylidene)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3,5-dimethylpyrrol-1-yl]-difluoroborane is sourced from PubChem (CID 139258924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).