2-[(4-tert-butylphenyl)-(4-fluoro-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-ethyl-3,5-dimethylpyrrole

C25H31FN2 — CID 164940620

IUPAC2-[(4-tert-butylphenyl)-(4-fluoro-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-ethyl-3,5-dimethylpyrrole
SMILESCCC1=C(C)C(=C(c2ccc(C(C)(C)C)cc2)c2[nH]c(C)c(F)c2C)N=C1C
InChIInChI=1S/C25H31FN2/c1-9-20-14(2)23(27-16(20)4)21(24-15(3)22(26)17(5)28-24)18-10-12-19(13-11-18)25(6,7)8/h10-13,28H,9H2,1-8H3
InChIKeyGGAYSHYHQMFXMH-UHFFFAOYSA-N
MW378.54 g/mol
LogP7.03
Rot. Bonds3

About 2-[(4-tert-butylphenyl)-(4-fluoro-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-ethyl-3,5-dimethylpyrrole

2-[(4-tert-butylphenyl)-(4-fluoro-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-ethyl-3,5-dimethylpyrrole (PubChem CID 164940620) has the molecular formula C25H31FN2 and a molecular weight of 378.54 g/mol. Its IUPAC name is 2-[(4-tert-butylphenyl)-(4-fluoro-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-ethyl-3,5-dimethylpyrrole.

Molecular Properties

Compound Name2-[(4-tert-butylphenyl)-(4-fluoro-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-ethyl-3,5-dimethylpyrrole
PubChem CID164940620
Molecular FormulaC25H31FN2
Molecular Weight378.54 g/mol
Exact Mass378.25
IUPAC Name2-[(4-tert-butylphenyl)-(4-fluoro-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-ethyl-3,5-dimethylpyrrole
SMILESCCC1=C(C)C(=C(c2ccc(C(C)(C)C)cc2)c2[nH]c(C)c(F)c2C)N=C1C
InChIInChI=1S/C25H31FN2/c1-9-20-14(2)23(27-16(20)4)21(24-15(3)22(26)17(5)28-24)18-10-12-19(13-11-18)25(6,7)8/h10-13,28H,9H2,1-8H3
InChIKeyGGAYSHYHQMFXMH-UHFFFAOYSA-N
XLogP7.03
TPSA28.15 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.54
LogP ≤ 57.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2,5-Diphenyl-1H-pyrrole
CID 244877
2-Methyl-5-phenyl-1H-pyrrole
CID 200981
1,3-diphenyl-4,7-dihydro-2H-isoindole
CID 9816911
1,3-Bis(4-fluorophenyl)-2,4,5,6-tetrahydrocyclopenta[c]pyrrole
CID 9860939
5,6-dimethyl-1,3-diphenyl-4,7-dihydro-2H-isoindole
CID 10494397
1,3-dip-tolyl-4,5,6,7-tetrahydro-2H-isoindole
CID 10756729
4-[4,5-Bis-(4-fluoro-phenyl)-1H-pyrrol-2-yl]-1-methyl-piperidine
CID 44399686
Benzenecarboximidamide, 4,4'-(1H-pyrrole-2,5-diyl)bis-
CID 3000768
2,3,5-Triphenyl-1H-pyrrole
CID 247126
2,3,5-Tris(1,1-dimethylethyl)-1H-pyrrole
CID 12722275
2-Isobutyl-5-phenyl-1H-pyrrole
CID 70680069
1H-Pyrrole, 3-(4-fluorophenyl)-2-methyl-4,5-diphenyl-
CID 10336563

Frequently Asked Questions

What is the IUPAC name of 2-[(4-tert-butylphenyl)-(4-fluoro-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-ethyl-3,5-dimethylpyrrole?
The IUPAC name of 2-[(4-tert-butylphenyl)-(4-fluoro-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-ethyl-3,5-dimethylpyrrole (CID 164940620) is 2-[(4-tert-butylphenyl)-(4-fluoro-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-ethyl-3,5-dimethylpyrrole.
What is the SMILES notation for 2-[(4-tert-butylphenyl)-(4-fluoro-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-ethyl-3,5-dimethylpyrrole?
The canonical SMILES for 2-[(4-tert-butylphenyl)-(4-fluoro-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-ethyl-3,5-dimethylpyrrole is CCC1=C(C)C(=C(c2ccc(C(C)(C)C)cc2)c2[nH]c(C)c(F)c2C)N=C1C.
What is the InChIKey of 2-[(4-tert-butylphenyl)-(4-fluoro-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-ethyl-3,5-dimethylpyrrole?
The InChIKey is GGAYSHYHQMFXMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN2/c1-9-20-14(2)23(27-16(20)4)21(24-15(3)22(26)17(5)28-24)18-10-12-19(13-11-18)25(6,7)8/h10-13,28H,9H2,1-8H3.
What are the key properties of 2-[(4-tert-butylphenyl)-(4-fluoro-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-ethyl-3,5-dimethylpyrrole?
2-[(4-tert-butylphenyl)-(4-fluoro-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-ethyl-3,5-dimethylpyrrole has a molecular weight of 378.54 g/mol, XLogP of 7.03, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-tert-butylphenyl)-(4-fluoro-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-ethyl-3,5-dimethylpyrrole is sourced from PubChem (CID 164940620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).