4-bromo-3H-pyrrole;1,3-dibromobenzene;(2,4-difluorophenyl)boronic acid;4-(2,4-difluorophenyl)-1-methylimidazole;5-(2,4-difluorophenyl)-3H-pyrrole;N,N-dimethylacetamide;1H-imidazole;1-(3-imidazol-1-ylphenyl)imidazole;iodomethane;methane;1-methyl-3-[3-(3-methylimidazol-3-ium-1-yl)phenyl]imidazol-1-ium

C72H77BBr3F6I2N15O3+2 — CID 159434463

IUPAC4-bromo-3H-pyrrole;1,3-dibromobenzene;(2,4-difluorophenyl)boronic acid;4-(2,4-difluorophenyl)-1-methylimidazole;5-(2,4-difluorophenyl)-3H-pyrrole;N,N-dimethylacetamide;1H-imidazole;1-(3-imidazol-1-ylphenyl)imidazole;iodomethane;methane;1-methyl-3-[3-(3-methylimidazol-3-ium-1-yl)phenyl]imidazol-1-ium
SMILESBrC1=CN=CC1.Brc1cccc(Br)c1.C.CC(=O)N(C)C.CI.CI.C[n+]1ccn(-c2cccc(-n3cc[n+](C)c3)c2)c1.Cn1cnc(-c2ccc(F)cc2F)c1.Fc1ccc(C2=CCC=N2)c(F)c1.OB(O)c1ccc(F)cc1F.c1c[nH]cn1.c1cc(-n2ccnc2)cc(-n2ccnc2)c1
InChIInChI=1S/C14H16N4.C12H10N4.C10H8F2N2.C10H7F2N.C6H5BF2O2.C6H4Br2.C4H4BrN.C4H9NO.C3H4N2.2CH3I.CH4/c1-15-6-8-17(11-15)13-4-3-5-14(10-13)18-9-7-16(2)12-18;1-2-11(15-6-4-13-9-15)8-12(3-1)16-7-5-14-10-16;1-14-5-10(13-6-14)8-3-2-7(11)4-9(8)12;11-7-3-4-8(9(12)6-7)10-2-1-5-13-10;8-4-1-2-5(7(10)11)6(9)3-4;7-5-2-1-3-6(8)4-5;5-4-1-2-6-3-4;1-4(6)5(2)3;1-2-5-3-4-1;2*1-2;/h3-12H,1-2H3;1-10H;2-6H,1H3;2-6H,1H2;1-3,10-11H;1-4H;2-3H,1H2;1-3H3;1-3H,(H,4,5);2*1H3;1H4/q+2;;;;;;;;;;;
InChIKeySYLOKTFTMVIDIO-UHFFFAOYSA-N
MW1818.83 g/mol
LogP15.92
Rot. Bonds7

About 4-bromo-3H-pyrrole;1,3-dibromobenzene;(2,4-difluorophenyl)boronic acid;4-(2,4-difluorophenyl)-1-methylimidazole;5-(2,4-difluorophenyl)-3H-pyrrole;N,N-dimethylacetamide;1H-imidazole;1-(3-imidazol-1-ylphenyl)imidazole;iodomethane;methane;1-methyl-3-[3-(3-methylimidazol-3-ium-1-yl)phenyl]imidazol-1-ium

4-bromo-3H-pyrrole;1,3-dibromobenzene;(2,4-difluorophenyl)boronic acid;4-(2,4-difluorophenyl)-1-methylimidazole;5-(2,4-difluorophenyl)-3H-pyrrole;N,N-dimethylacetamide;1H-imidazole;1-(3-imidazol-1-ylphenyl)imidazole;iodomethane;methane;1-methyl-3-[3-(3-methylimidazol-3-ium-1-yl)phenyl]imidazol-1-ium (PubChem CID 159434463) has the molecular formula C72H77BBr3F6I2N15O3+2 and a molecular weight of 1818.83 g/mol. Its IUPAC name is 4-bromo-3H-pyrrole;1,3-dibromobenzene;(2,4-difluorophenyl)boronic acid;4-(2,4-difluorophenyl)-1-methylimidazole;5-(2,4-difluorophenyl)-3H-pyrrole;N,N-dimethylacetamide;1H-imidazole;1-(3-imidazol-1-ylphenyl)imidazole;iodomethane;methane;1-methyl-3-[3-(3-methylimidazol-3-ium-1-yl)phenyl]imidazol-1-ium.

Molecular Properties

Compound Name4-bromo-3H-pyrrole;1,3-dibromobenzene;(2,4-difluorophenyl)boronic acid;4-(2,4-difluorophenyl)-1-methylimidazole;5-(2,4-difluorophenyl)-3H-pyrrole;N,N-dimethylacetamide;1H-imidazole;1-(3-imidazol-1-ylphenyl)imidazole;iodomethane;methane;1-methyl-3-[3-(3-methylimidazol-3-ium-1-yl)phenyl]imidazol-1-ium
PubChem CID159434463
Molecular FormulaC72H77BBr3F6I2N15O3+2
Molecular Weight1818.83 g/mol
Exact Mass1815.20
IUPAC Name4-bromo-3H-pyrrole;1,3-dibromobenzene;(2,4-difluorophenyl)boronic acid;4-(2,4-difluorophenyl)-1-methylimidazole;5-(2,4-difluorophenyl)-3H-pyrrole;N,N-dimethylacetamide;1H-imidazole;1-(3-imidazol-1-ylphenyl)imidazole;iodomethane;methane;1-methyl-3-[3-(3-methylimidazol-3-ium-1-yl)phenyl]imidazol-1-ium
SMILESBrC1=CN=CC1.Brc1cccc(Br)c1.C.CC(=O)N(C)C.CI.CI.C[n+]1ccn(-c2cccc(-n3cc[n+](C)c3)c2)c1.Cn1cnc(-c2ccc(F)cc2F)c1.Fc1ccc(C2=CCC=N2)c(F)c1.OB(O)c1ccc(F)cc1F.c1c[nH]cn1.c1cc(-n2ccnc2)cc(-n2ccnc2)c1
InChIInChI=1S/C14H16N4.C12H10N4.C10H8F2N2.C10H7F2N.C6H5BF2O2.C6H4Br2.C4H4BrN.C4H9NO.C3H4N2.2CH3I.CH4/c1-15-6-8-17(11-15)13-4-3-5-14(10-13)18-9-7-16(2)12-18;1-2-11(15-6-4-13-9-15)8-12(3-1)16-7-5-14-10-16;1-14-5-10(13-6-14)8-3-2-7(11)4-9(8)12;11-7-3-4-8(9(12)6-7)10-2-1-5-13-10;8-4-1-2-5(7(10)11)6(9)3-4;7-5-2-1-3-6(8)4-5;5-4-1-2-6-3-4;1-4(6)5(2)3;1-2-5-3-4-1;2*1-2;/h3-12H,1-2H3;1-10H;2-6H,1H3;2-6H,1H2;1-3,10-11H;1-4H;2-3H,1H2;1-3H3;1-3H,(H,4,5);2*1H3;1H4/q+2;;;;;;;;;;;
InChIKeySYLOKTFTMVIDIO-UHFFFAOYSA-N
XLogP15.92
TPSA185.25 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001818.83
LogP ≤ 515.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-bromo-3H-pyrrole;1,3-dibromo-5-(trifluoromethyl)benzene;(2,4-difluorophenyl)boronic acid;4-(2,4-difluorophenyl)-1-methylimidazole;5-(2,4-difluorophenyl)-3H-pyrrole;N,N-dimethylacetamide;1H-imidazole;1-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]imidazole;iodomethane;methane;1-methyl-3-[3-(3-methylimidazol-3-ium-1-yl)-5-(trifluoromethyl)phenyl]imidazol-1-ium
CID 157449273
4-bromo-3H-pyrrole;1,3-dibromo-5-(trifluoromethyl)benzene;N,N-dimethylacetamide;9H-fluorene;1H-imidazole;1-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]imidazole;iodomethane;methane;9-(1-methylimidazol-4-yl)carbazole;1-methyl-3-[3-(3-methylimidazol-3-ium-1-yl)-5-(trifluoromethyl)phenyl]imidazol-1-ium;9-(3H-pyrrol-5-yl)carbazole
CID 157462683
4-bromo-3H-pyrrole;1,3-dibromo-5-(trifluoromethyl)benzene;(2,4-difluorophenyl)boronic acid;4-(2,4-difluorophenyl)-1-methylimidazole;5-(2,4-difluorophenyl)-3H-pyrrole;N,N-dimethylacetamide;1H-imidazole;1-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]imidazole;iodomethane;2-iodopropane;methane;1-propan-2-yl-3-[3-(3-propan-2-ylimidazol-3-ium-1-yl)-5-(trifluoromethyl)phenyl]imidazol-1-ium
CID 157517811
1-bromo-3-fluoro-5-(trifluoromethyl)benzene;1-[3-bromo-5-(trifluoromethyl)phenyl]-4-methylimidazole;diphenylmethanimine;methane;5-methyl-1H-imidazole;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1,1-diphenylmethanimine;triiodide;hydroiodide
CID 158721917
1-bromo-3-fluoro-5-(trifluoromethyl)benzene;1-[3-bromo-5-(trifluoromethyl)phenyl]-4-methylimidazole;diphenylmethanimine;methane;5-methyl-1H-imidazole;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1,1-diphenylmethanimine;triiodide;hydroiodide
CID 159616033
4-bromo-3H-pyrrole;2-bromo-1,3,5-trimethylbenzene;1,3-dibromo-5-(trifluoromethyl)benzene;(2,4-difluorophenyl)boronic acid;5-(2,4-difluorophenyl)-3H-pyrrole;4-(2,4-difluorophenyl)-1-(2,4,6-trimethylphenyl)imidazole;N,N-dimethylacetamide;1H-imidazole;1-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]imidazole;iodomethane;methane;1-methyl-3-[3-(3-methylimidazol-3-ium-1-yl)-5-(trifluoromethyl)phenyl]imidazol-1-ium
CID 161686402
1-[3-(1-acetyl-4,5-diphenylimidazol-2-yl)-2-methylindol-1-yl]ethanone;3-[4,5-bis(4-fluorophenyl)-1H-imidazol-2-yl]-5-bromo-1H-indole;3-[4,5-bis(4-fluorophenyl)-1H-imidazol-2-yl]-2-methyl-1H-indole;5-bromo-3-(4,5-diphenyl-1H-imidazol-2-yl)-1H-indole
CID 159525779
3,5-bis(3-methylimidazol-3-ium-1-yl)benzonitrile;4-bromo-3H-pyrrole;3,5-dibromobenzonitrile;(2,4-difluorophenyl)boronic acid;4-(2,4-difluorophenyl)-1-methylimidazole;5-(2,4-difluorophenyl)-3H-pyrrole;3,5-di(imidazol-1-yl)benzonitrile;N,N-dimethylacetamide;1H-imidazole;iodomethane;methane
CID 161203359

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3H-pyrrole;1,3-dibromobenzene;(2,4-difluorophenyl)boronic acid;4-(2,4-difluorophenyl)-1-methylimidazole;5-(2,4-difluorophenyl)-3H-pyrrole;N,N-dimethylacetamide;1H-imidazole;1-(3-imidazol-1-ylphenyl)imidazole;iodomethane;methane;1-methyl-3-[3-(3-methylimidazol-3-ium-1-yl)phenyl]imidazol-1-ium?
The IUPAC name of 4-bromo-3H-pyrrole;1,3-dibromobenzene;(2,4-difluorophenyl)boronic acid;4-(2,4-difluorophenyl)-1-methylimidazole;5-(2,4-difluorophenyl)-3H-pyrrole;N,N-dimethylacetamide;1H-imidazole;1-(3-imidazol-1-ylphenyl)imidazole;iodomethane;methane;1-methyl-3-[3-(3-methylimidazol-3-ium-1-yl)phenyl]imidazol-1-ium (CID 159434463) is 4-bromo-3H-pyrrole;1,3-dibromobenzene;(2,4-difluorophenyl)boronic acid;4-(2,4-difluorophenyl)-1-methylimidazole;5-(2,4-difluorophenyl)-3H-pyrrole;N,N-dimethylacetamide;1H-imidazole;1-(3-imidazol-1-ylphenyl)imidazole;iodomethane;methane;1-methyl-3-[3-(3-methylimidazol-3-ium-1-yl)phenyl]imidazol-1-ium.
What is the SMILES notation for 4-bromo-3H-pyrrole;1,3-dibromobenzene;(2,4-difluorophenyl)boronic acid;4-(2,4-difluorophenyl)-1-methylimidazole;5-(2,4-difluorophenyl)-3H-pyrrole;N,N-dimethylacetamide;1H-imidazole;1-(3-imidazol-1-ylphenyl)imidazole;iodomethane;methane;1-methyl-3-[3-(3-methylimidazol-3-ium-1-yl)phenyl]imidazol-1-ium?
The canonical SMILES for 4-bromo-3H-pyrrole;1,3-dibromobenzene;(2,4-difluorophenyl)boronic acid;4-(2,4-difluorophenyl)-1-methylimidazole;5-(2,4-difluorophenyl)-3H-pyrrole;N,N-dimethylacetamide;1H-imidazole;1-(3-imidazol-1-ylphenyl)imidazole;iodomethane;methane;1-methyl-3-[3-(3-methylimidazol-3-ium-1-yl)phenyl]imidazol-1-ium is BrC1=CN=CC1.Brc1cccc(Br)c1.C.CC(=O)N(C)C.CI.CI.C[n+]1ccn(-c2cccc(-n3cc[n+](C)c3)c2)c1.Cn1cnc(-c2ccc(F)cc2F)c1.Fc1ccc(C2=CCC=N2)c(F)c1.OB(O)c1ccc(F)cc1F.c1c[nH]cn1.c1cc(-n2ccnc2)cc(-n2ccnc2)c1.
What is the InChIKey of 4-bromo-3H-pyrrole;1,3-dibromobenzene;(2,4-difluorophenyl)boronic acid;4-(2,4-difluorophenyl)-1-methylimidazole;5-(2,4-difluorophenyl)-3H-pyrrole;N,N-dimethylacetamide;1H-imidazole;1-(3-imidazol-1-ylphenyl)imidazole;iodomethane;methane;1-methyl-3-[3-(3-methylimidazol-3-ium-1-yl)phenyl]imidazol-1-ium?
The InChIKey is SYLOKTFTMVIDIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4.C12H10N4.C10H8F2N2.C10H7F2N.C6H5BF2O2.C6H4Br2.C4H4BrN.C4H9NO.C3H4N2.2CH3I.CH4/c1-15-6-8-17(11-15)13-4-3-5-14(10-13)18-9-7-16(2)12-18;1-2-11(15-6-4-13-9-15)8-12(3-1)16-7-5-14-10-16;1-14-5-10(13-6-14)8-3-2-7(11)4-9(8)12;11-7-3-4-8(9(12)6-7)10-2-1-5-13-10;8-4-1-2-5(7(10)11)6(9)3-4;7-5-2-1-3-6(8)4-5;5-4-1-2-6-3-4;1-4(6)5(2)3;1-2-5-3-4-1;2*1-2;/h3-12H,1-2H3;1-10H;2-6H,1H3;2-6H,1H2;1-3,10-11H;1-4H;2-3H,1H2;1-3H3;1-3H,(H,4,5);2*1H3;1H4/q+2;;;;;;;;;;;.
What are the key properties of 4-bromo-3H-pyrrole;1,3-dibromobenzene;(2,4-difluorophenyl)boronic acid;4-(2,4-difluorophenyl)-1-methylimidazole;5-(2,4-difluorophenyl)-3H-pyrrole;N,N-dimethylacetamide;1H-imidazole;1-(3-imidazol-1-ylphenyl)imidazole;iodomethane;methane;1-methyl-3-[3-(3-methylimidazol-3-ium-1-yl)phenyl]imidazol-1-ium?
4-bromo-3H-pyrrole;1,3-dibromobenzene;(2,4-difluorophenyl)boronic acid;4-(2,4-difluorophenyl)-1-methylimidazole;5-(2,4-difluorophenyl)-3H-pyrrole;N,N-dimethylacetamide;1H-imidazole;1-(3-imidazol-1-ylphenyl)imidazole;iodomethane;methane;1-methyl-3-[3-(3-methylimidazol-3-ium-1-yl)phenyl]imidazol-1-ium has a molecular weight of 1818.83 g/mol, XLogP of 15.92, 7 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3H-pyrrole;1,3-dibromobenzene;(2,4-difluorophenyl)boronic acid;4-(2,4-difluorophenyl)-1-methylimidazole;5-(2,4-difluorophenyl)-3H-pyrrole;N,N-dimethylacetamide;1H-imidazole;1-(3-imidazol-1-ylphenyl)imidazole;iodomethane;methane;1-methyl-3-[3-(3-methylimidazol-3-ium-1-yl)phenyl]imidazol-1-ium is sourced from PubChem (CID 159434463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).