[2-[(Z)-(3,5-dimethylpyrrol-2-ylidene)-phenylmethyl]-3,5-dimethylpyrrol-1-yl]-difluoroborane

C19H19BF2N2 — CID 99938508

IUPAC[2-[(Z)-(3,5-dimethylpyrrol-2-ylidene)-phenylmethyl]-3,5-dimethylpyrrol-1-yl]-difluoroborane
SMILESCC1=CC(C)=N/C1=C(/c1ccccc1)c1c(C)cc(C)n1B(F)F
InChIInChI=1S/C19H19BF2N2/c1-12-10-14(3)23-18(12)17(16-8-6-5-7-9-16)19-13(2)11-15(4)24(19)20(21)22/h5-11H,1-4H3/b18-17-
InChIKeyCMLQGCANJGWRFY-ZCXUNETKSA-N
MW324.18 g/mol
LogP5.06
Rot. Bonds3

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

[2-[(Z)-(3,5-dimethylpyrrol-2-ylidene)-phenylmethyl]-3,5-dimethylpyrrol-1-yl]-difluoroborane (PubChem CID 99938508) has the molecular formula C19H19BF2N2 and a molecular weight of 324.18 g/mol. Its IUPAC name is [2-[(Z)-(3,5-dimethylpyrrol-2-ylidene)-phenylmethyl]-3,5-dimethylpyrrol-1-yl]-difluoroborane.

Molecular Properties

Compound Name[2-[(Z)-(3,5-dimethylpyrrol-2-ylidene)-phenylmethyl]-3,5-dimethylpyrrol-1-yl]-difluoroborane
PubChem CID99938508
Molecular FormulaC19H19BF2N2
Molecular Weight324.18 g/mol
Exact Mass324.16
IUPAC Name[2-[(Z)-(3,5-dimethylpyrrol-2-ylidene)-phenylmethyl]-3,5-dimethylpyrrol-1-yl]-difluoroborane
SMILESCC1=CC(C)=N/C1=C(/c1ccccc1)c1c(C)cc(C)n1B(F)F
InChIInChI=1S/C19H19BF2N2/c1-12-10-14(3)23-18(12)17(16-8-6-5-7-9-16)19-13(2)11-15(4)24(19)20(21)22/h5-11H,1-4H3/b18-17-
InChIKeyCMLQGCANJGWRFY-ZCXUNETKSA-N
XLogP5.06
TPSA17.29 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.18
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Sib 1893
CID 5311432
3,4-Dimethyl-2,6-diphenylpyridine
CID 3110002
[[(4-Ethyl-3,5-dimethyl-1H-pyrrol-2-yl)(4-ethyl-3,5-dimethyl-2H-pyrrol-2-ylidene)methyl]methane](difluoroborane)
CID 14766994
Bodipy 505/515
CID 16679984
2-Methyl-6-(4-phenylpent-1-ynyl)pyridine
CID 11736483
2-Methyl-6-(5-phenylpent-1-ynyl)pyridine
CID 44416004
2-Methyl-5-phenyl-1H-pyrrole
CID 200981
[1-[(3,5-Dimethyl-1H-pyrrol-2-yl)(3,5-dimethyl-2H-pyrrol-2-ylidene)methyl]-4-iodobenzene](difluoroborane)
CID 25058171
2-Methyl-4,6-diphenylpyridine
CID 618669
Pyrromethene 546
CID 14766991
16-Azabicyclo10.3.1hexadeca-1(16),12,14-triene, 3-methyl-
CID 5319970
2,6-Diphenethylpyridine
CID 12429371

Frequently Asked Questions

What is the IUPAC name of [2-[(Z)-(3,5-dimethylpyrrol-2-ylidene)-phenylmethyl]-3,5-dimethylpyrrol-1-yl]-difluoroborane?
The IUPAC name of [2-[(Z)-(3,5-dimethylpyrrol-2-ylidene)-phenylmethyl]-3,5-dimethylpyrrol-1-yl]-difluoroborane (CID 99938508) is [2-[(Z)-(3,5-dimethylpyrrol-2-ylidene)-phenylmethyl]-3,5-dimethylpyrrol-1-yl]-difluoroborane.
What is the SMILES notation for [2-[(Z)-(3,5-dimethylpyrrol-2-ylidene)-phenylmethyl]-3,5-dimethylpyrrol-1-yl]-difluoroborane?
The canonical SMILES for [2-[(Z)-(3,5-dimethylpyrrol-2-ylidene)-phenylmethyl]-3,5-dimethylpyrrol-1-yl]-difluoroborane is CC1=CC(C)=N/C1=C(/c1ccccc1)c1c(C)cc(C)n1B(F)F.
What is the InChIKey of [2-[(Z)-(3,5-dimethylpyrrol-2-ylidene)-phenylmethyl]-3,5-dimethylpyrrol-1-yl]-difluoroborane?
The InChIKey is CMLQGCANJGWRFY-ZCXUNETKSA-N. The full InChI is InChI=1S/C19H19BF2N2/c1-12-10-14(3)23-18(12)17(16-8-6-5-7-9-16)19-13(2)11-15(4)24(19)20(21)22/h5-11H,1-4H3/b18-17-.
What are the key properties of [2-[(Z)-(3,5-dimethylpyrrol-2-ylidene)-phenylmethyl]-3,5-dimethylpyrrol-1-yl]-difluoroborane?
[2-[(Z)-(3,5-dimethylpyrrol-2-ylidene)-phenylmethyl]-3,5-dimethylpyrrol-1-yl]-difluoroborane has a molecular weight of 324.18 g/mol, XLogP of 5.06, 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)-phenylmethyl]-3,5-dimethylpyrrol-1-yl]-difluoroborane is sourced from PubChem (CID 99938508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).