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

C23H25BCl2F2N2 — CID 102528249

IUPAC[2-[(E)-(2,6-dichlorophenyl)-(4-ethyl-3,5-dimethylpyrrol-2-ylidene)methyl]-4-ethyl-3,5-dimethylpyrrol-1-yl]-difluoroborane
SMILESCCC1=C(C)/C(=C(/c2c(Cl)cccc2Cl)c2c(C)c(CC)c(C)n2B(F)F)N=C1C
InChIInChI=1S/C23H25BCl2F2N2/c1-7-16-12(3)22(29-14(16)5)21(20-18(25)10-9-11-19(20)26)23-13(4)17(8-2)15(6)30(23)24(27)28/h9-11H,7-8H2,1-6H3/b22-21+
InChIKeyRXDIXBICSBTGMH-QURGRASLSA-N
MW449.18 g/mol
LogP7.71
Rot. Bonds5

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

[2-[(E)-(2,6-dichlorophenyl)-(4-ethyl-3,5-dimethylpyrrol-2-ylidene)methyl]-4-ethyl-3,5-dimethylpyrrol-1-yl]-difluoroborane (PubChem CID 102528249) has the molecular formula C23H25BCl2F2N2 and a molecular weight of 449.18 g/mol. Its IUPAC name is [2-[(E)-(2,6-dichlorophenyl)-(4-ethyl-3,5-dimethylpyrrol-2-ylidene)methyl]-4-ethyl-3,5-dimethylpyrrol-1-yl]-difluoroborane.

Molecular Properties

Compound Name[2-[(E)-(2,6-dichlorophenyl)-(4-ethyl-3,5-dimethylpyrrol-2-ylidene)methyl]-4-ethyl-3,5-dimethylpyrrol-1-yl]-difluoroborane
PubChem CID102528249
Molecular FormulaC23H25BCl2F2N2
Molecular Weight449.18 g/mol
Exact Mass448.15
IUPAC Name[2-[(E)-(2,6-dichlorophenyl)-(4-ethyl-3,5-dimethylpyrrol-2-ylidene)methyl]-4-ethyl-3,5-dimethylpyrrol-1-yl]-difluoroborane
SMILESCCC1=C(C)/C(=C(/c2c(Cl)cccc2Cl)c2c(C)c(CC)c(C)n2B(F)F)N=C1C
InChIInChI=1S/C23H25BCl2F2N2/c1-7-16-12(3)22(29-14(16)5)21(20-18(25)10-9-11-19(20)26)23-13(4)17(8-2)15(6)30(23)24(27)28/h9-11H,7-8H2,1-6H3/b22-21+
InChIKeyRXDIXBICSBTGMH-QURGRASLSA-N
XLogP7.71
TPSA17.29 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.18
LogP ≤ 57.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[(E)-(2,6-dichlorophenyl)-(4-ethyl-3,5-dimethylpyrrol-2-ylidene)methyl]-4-ethyl-3,5-dimethylpyrrol-1-yl]-difluoroborane?
The IUPAC name of [2-[(E)-(2,6-dichlorophenyl)-(4-ethyl-3,5-dimethylpyrrol-2-ylidene)methyl]-4-ethyl-3,5-dimethylpyrrol-1-yl]-difluoroborane (CID 102528249) is [2-[(E)-(2,6-dichlorophenyl)-(4-ethyl-3,5-dimethylpyrrol-2-ylidene)methyl]-4-ethyl-3,5-dimethylpyrrol-1-yl]-difluoroborane.
What is the SMILES notation for [2-[(E)-(2,6-dichlorophenyl)-(4-ethyl-3,5-dimethylpyrrol-2-ylidene)methyl]-4-ethyl-3,5-dimethylpyrrol-1-yl]-difluoroborane?
The canonical SMILES for [2-[(E)-(2,6-dichlorophenyl)-(4-ethyl-3,5-dimethylpyrrol-2-ylidene)methyl]-4-ethyl-3,5-dimethylpyrrol-1-yl]-difluoroborane is CCC1=C(C)/C(=C(/c2c(Cl)cccc2Cl)c2c(C)c(CC)c(C)n2B(F)F)N=C1C.
What is the InChIKey of [2-[(E)-(2,6-dichlorophenyl)-(4-ethyl-3,5-dimethylpyrrol-2-ylidene)methyl]-4-ethyl-3,5-dimethylpyrrol-1-yl]-difluoroborane?
The InChIKey is RXDIXBICSBTGMH-QURGRASLSA-N. The full InChI is InChI=1S/C23H25BCl2F2N2/c1-7-16-12(3)22(29-14(16)5)21(20-18(25)10-9-11-19(20)26)23-13(4)17(8-2)15(6)30(23)24(27)28/h9-11H,7-8H2,1-6H3/b22-21+.
What are the key properties of [2-[(E)-(2,6-dichlorophenyl)-(4-ethyl-3,5-dimethylpyrrol-2-ylidene)methyl]-4-ethyl-3,5-dimethylpyrrol-1-yl]-difluoroborane?
[2-[(E)-(2,6-dichlorophenyl)-(4-ethyl-3,5-dimethylpyrrol-2-ylidene)methyl]-4-ethyl-3,5-dimethylpyrrol-1-yl]-difluoroborane has a molecular weight of 449.18 g/mol, XLogP of 7.71, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(E)-(2,6-dichlorophenyl)-(4-ethyl-3,5-dimethylpyrrol-2-ylidene)methyl]-4-ethyl-3,5-dimethylpyrrol-1-yl]-difluoroborane is sourced from PubChem (CID 102528249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).