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

C75H74BBr3F6I2N18O3+2 — CID 161203359

IUPAC3,5-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
SMILESBrC1=CN=CC1.C.CC(=O)N(C)C.CI.CI.C[n+]1ccn(-c2cc(C#N)cc(-n3cc[n+](C)c3)c2)c1.Cn1cnc(-c2ccc(F)cc2F)c1.Fc1ccc(C2=CCC=N2)c(F)c1.N#Cc1cc(-n2ccnc2)cc(-n2ccnc2)c1.N#Cc1cc(Br)cc(Br)c1.OB(O)c1ccc(F)cc1F.c1c[nH]cn1
InChIInChI=1S/C15H15N5.C13H9N5.C10H8F2N2.C10H7F2N.C7H3Br2N.C6H5BF2O2.C4H4BrN.C4H9NO.C3H4N2.2CH3I.CH4/c1-17-3-5-19(11-17)14-7-13(10-16)8-15(9-14)20-6-4-18(2)12-20;14-8-11-5-12(17-3-1-15-9-17)7-13(6-11)18-4-2-16-10-18;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;8-6-1-5(4-10)2-7(9)3-6;8-4-1-2-5(7(10)11)6(9)3-4;5-4-1-2-6-3-4;1-4(6)5(2)3;1-2-5-3-4-1;2*1-2;/h3-9,11-12H,1-2H3;1-7,9-10H;2-6H,1H3;2-6H,1H2;1-3H;1-3,10-11H;2-3H,1H2;1-3H3;1-3H,(H,4,5);2*1H3;1H4/q+2;;;;;;;;;;;
InChIKeyRVZVDJJNKBQGDT-UHFFFAOYSA-N
MW1893.86 g/mol
LogP15.53
Rot. Bonds7

About 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

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 (PubChem CID 161203359) has the molecular formula C75H74BBr3F6I2N18O3+2 and a molecular weight of 1893.86 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3,5-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
PubChem CID161203359
Molecular FormulaC75H74BBr3F6I2N18O3+2
Molecular Weight1893.86 g/mol
Exact Mass1890.18
IUPAC Name3,5-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
SMILESBrC1=CN=CC1.C.CC(=O)N(C)C.CI.CI.C[n+]1ccn(-c2cc(C#N)cc(-n3cc[n+](C)c3)c2)c1.Cn1cnc(-c2ccc(F)cc2F)c1.Fc1ccc(C2=CCC=N2)c(F)c1.N#Cc1cc(-n2ccnc2)cc(-n2ccnc2)c1.N#Cc1cc(Br)cc(Br)c1.OB(O)c1ccc(F)cc1F.c1c[nH]cn1
InChIInChI=1S/C15H15N5.C13H9N5.C10H8F2N2.C10H7F2N.C7H3Br2N.C6H5BF2O2.C4H4BrN.C4H9NO.C3H4N2.2CH3I.CH4/c1-17-3-5-19(11-17)14-7-13(10-16)8-15(9-14)20-6-4-18(2)12-20;14-8-11-5-12(17-3-1-15-9-17)7-13(6-11)18-4-2-16-10-18;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;8-6-1-5(4-10)2-7(9)3-6;8-4-1-2-5(7(10)11)6(9)3-4;5-4-1-2-6-3-4;1-4(6)5(2)3;1-2-5-3-4-1;2*1-2;/h3-9,11-12H,1-2H3;1-7,9-10H;2-6H,1H3;2-6H,1H2;1-3H;1-3,10-11H;2-3H,1H2;1-3H3;1-3H,(H,4,5);2*1H3;1H4/q+2;;;;;;;;;;;
InChIKeyRVZVDJJNKBQGDT-UHFFFAOYSA-N
XLogP15.53
TPSA256.62 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds7
Heavy Atoms108
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001893.86
LogP ≤ 515.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

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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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is BrC1=CN=CC1.C.CC(=O)N(C)C.CI.CI.C[n+]1ccn(-c2cc(C#N)cc(-n3cc[n+](C)c3)c2)c1.Cn1cnc(-c2ccc(F)cc2F)c1.Fc1ccc(C2=CCC=N2)c(F)c1.N#Cc1cc(-n2ccnc2)cc(-n2ccnc2)c1.N#Cc1cc(Br)cc(Br)c1.OB(O)c1ccc(F)cc1F.c1c[nH]cn1.
What is the InChIKey of 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?
The InChIKey is RVZVDJJNKBQGDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5.C13H9N5.C10H8F2N2.C10H7F2N.C7H3Br2N.C6H5BF2O2.C4H4BrN.C4H9NO.C3H4N2.2CH3I.CH4/c1-17-3-5-19(11-17)14-7-13(10-16)8-15(9-14)20-6-4-18(2)12-20;14-8-11-5-12(17-3-1-15-9-17)7-13(6-11)18-4-2-16-10-18;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;8-6-1-5(4-10)2-7(9)3-6;8-4-1-2-5(7(10)11)6(9)3-4;5-4-1-2-6-3-4;1-4(6)5(2)3;1-2-5-3-4-1;2*1-2;/h3-9,11-12H,1-2H3;1-7,9-10H;2-6H,1H3;2-6H,1H2;1-3H;1-3,10-11H;2-3H,1H2;1-3H3;1-3H,(H,4,5);2*1H3;1H4/q+2;;;;;;;;;;;.
What are the key properties of 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?
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 has a molecular weight of 1893.86 g/mol, XLogP of 15.53, 7 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 161203359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).