[2-chloro-5-[(Z)-(4-ethyl-3,5-dimethylpyrrol-2-ylidene)-phenylmethyl]pyrrol-1-yl]-difluoroborane

C19H18BClF2N2 — CID 155818025

IUPAC[2-chloro-5-[(Z)-(4-ethyl-3,5-dimethylpyrrol-2-ylidene)-phenylmethyl]pyrrol-1-yl]-difluoroborane
SMILESCCC1=C(C)/C(=C(\c2ccccc2)c2ccc(Cl)n2B(F)F)N=C1C
InChIInChI=1S/C19H18BClF2N2/c1-4-15-12(2)19(24-13(15)3)18(14-8-6-5-7-9-14)16-10-11-17(21)25(16)20(22)23/h5-11H,4H2,1-3H3/b19-18-
InChIKeyDNKOAVDSDDQKTA-HNENSFHCSA-N
MW358.63 g/mol
LogP5.87
Rot. Bonds4

About [2-chloro-5-[(Z)-(4-ethyl-3,5-dimethylpyrrol-2-ylidene)-phenylmethyl]pyrrol-1-yl]-difluoroborane

[2-chloro-5-[(Z)-(4-ethyl-3,5-dimethylpyrrol-2-ylidene)-phenylmethyl]pyrrol-1-yl]-difluoroborane (PubChem CID 155818025) has the molecular formula C19H18BClF2N2 and a molecular weight of 358.63 g/mol. Its IUPAC name is [2-chloro-5-[(Z)-(4-ethyl-3,5-dimethylpyrrol-2-ylidene)-phenylmethyl]pyrrol-1-yl]-difluoroborane.

Molecular Properties

Compound Name[2-chloro-5-[(Z)-(4-ethyl-3,5-dimethylpyrrol-2-ylidene)-phenylmethyl]pyrrol-1-yl]-difluoroborane
PubChem CID155818025
Molecular FormulaC19H18BClF2N2
Molecular Weight358.63 g/mol
Exact Mass358.12
IUPAC Name[2-chloro-5-[(Z)-(4-ethyl-3,5-dimethylpyrrol-2-ylidene)-phenylmethyl]pyrrol-1-yl]-difluoroborane
SMILESCCC1=C(C)/C(=C(\c2ccccc2)c2ccc(Cl)n2B(F)F)N=C1C
InChIInChI=1S/C19H18BClF2N2/c1-4-15-12(2)19(24-13(15)3)18(14-8-6-5-7-9-14)16-10-11-17(21)25(16)20(22)23/h5-11H,4H2,1-3H3/b19-18-
InChIKeyDNKOAVDSDDQKTA-HNENSFHCSA-N
XLogP5.87
TPSA17.29 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.63
LogP ≤ 55.87
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-chloro-5-[(Z)-(4-ethyl-3,5-dimethylpyrrol-2-ylidene)-phenylmethyl]pyrrol-1-yl]-difluoroborane?
The IUPAC name of [2-chloro-5-[(Z)-(4-ethyl-3,5-dimethylpyrrol-2-ylidene)-phenylmethyl]pyrrol-1-yl]-difluoroborane (CID 155818025) is [2-chloro-5-[(Z)-(4-ethyl-3,5-dimethylpyrrol-2-ylidene)-phenylmethyl]pyrrol-1-yl]-difluoroborane.
What is the SMILES notation for [2-chloro-5-[(Z)-(4-ethyl-3,5-dimethylpyrrol-2-ylidene)-phenylmethyl]pyrrol-1-yl]-difluoroborane?
The canonical SMILES for [2-chloro-5-[(Z)-(4-ethyl-3,5-dimethylpyrrol-2-ylidene)-phenylmethyl]pyrrol-1-yl]-difluoroborane is CCC1=C(C)/C(=C(\c2ccccc2)c2ccc(Cl)n2B(F)F)N=C1C.
What is the InChIKey of [2-chloro-5-[(Z)-(4-ethyl-3,5-dimethylpyrrol-2-ylidene)-phenylmethyl]pyrrol-1-yl]-difluoroborane?
The InChIKey is DNKOAVDSDDQKTA-HNENSFHCSA-N. The full InChI is InChI=1S/C19H18BClF2N2/c1-4-15-12(2)19(24-13(15)3)18(14-8-6-5-7-9-14)16-10-11-17(21)25(16)20(22)23/h5-11H,4H2,1-3H3/b19-18-.
What are the key properties of [2-chloro-5-[(Z)-(4-ethyl-3,5-dimethylpyrrol-2-ylidene)-phenylmethyl]pyrrol-1-yl]-difluoroborane?
[2-chloro-5-[(Z)-(4-ethyl-3,5-dimethylpyrrol-2-ylidene)-phenylmethyl]pyrrol-1-yl]-difluoroborane has a molecular weight of 358.63 g/mol, XLogP of 5.87, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-5-[(Z)-(4-ethyl-3,5-dimethylpyrrol-2-ylidene)-phenylmethyl]pyrrol-1-yl]-difluoroborane is sourced from PubChem (CID 155818025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).