2-(1,3-dimethylimidazol-1-ium-2-yl)-3-methylimidazo[1,2-a]benzimidazole;3-methyl-2-(1-methyl-4-phenyl-3H-pyridin-1-ium-3-id-6-yl)imidazo[1,2-a]benzimidazole;3-methyl-2-[(2S)-2-methyl-3-(trideuteriomethyl)-2H-benzimidazol-1-yl]imidazo[1,2-a]benzimidazole;yttrium

C56H52N14Y — CID 157292293

IUPAC2-(1,3-dimethylimidazol-1-ium-2-yl)-3-methylimidazo[1,2-a]benzimidazole;3-methyl-2-(1-methyl-4-phenyl-3H-pyridin-1-ium-3-id-6-yl)imidazo[1,2-a]benzimidazole;3-methyl-2-[(2S)-2-methyl-3-(trideuteriomethyl)-2H-benzimidazol-1-yl]imidazo[1,2-a]benzimidazole;yttrium
SMILESCn1c(-c2cc(-c3[c-]cccc3)[c-]c[n+]2C)cn2c3ccccc3nc12.Cn1cc[n+](C)c1-c1cn2c3ccccc3nc2n1C.[2H]C([2H])([2H])N1c2ccccc2N(c2cn3c4ccccc4nc3n2C)[C@H]1C.[Y]
InChIInChI=1S/C22H17N4.C19H19N5.C15H16N5.Y/c1-24-13-12-17(16-8-4-3-5-9-16)14-20(24)21-15-26-19-11-7-6-10-18(19)23-22(26)25(21)2;1-13-21(2)16-10-6-7-11-17(16)24(13)18-12-23-15-9-5-4-8-14(15)20-19(23)22(18)3;1-17-8-9-18(2)14(17)13-10-20-12-7-5-4-6-11(12)16-15(20)19(13)3;/h3-8,10-11,13-15H,1-2H3;4-13H,1-3H3;4-10H,1-3H3;/q-1;;+1;/t;13-;;/m.0../s1/i;2D3;;
InChIKeyCRBXFJPISVIBKJ-REXSJLGSSA-N
MW1013.05 g/mol
LogP9.00
Rot. Bonds5

About 2-(1,3-dimethylimidazol-1-ium-2-yl)-3-methylimidazo[1,2-a]benzimidazole;3-methyl-2-(1-methyl-4-phenyl-3H-pyridin-1-ium-3-id-6-yl)imidazo[1,2-a]benzimidazole;3-methyl-2-[(2S)-2-methyl-3-(trideuteriomethyl)-2H-benzimidazol-1-yl]imidazo[1,2-a]benzimidazole;yttrium

2-(1,3-dimethylimidazol-1-ium-2-yl)-3-methylimidazo[1,2-a]benzimidazole;3-methyl-2-(1-methyl-4-phenyl-3H-pyridin-1-ium-3-id-6-yl)imidazo[1,2-a]benzimidazole;3-methyl-2-[(2S)-2-methyl-3-(trideuteriomethyl)-2H-benzimidazol-1-yl]imidazo[1,2-a]benzimidazole;yttrium (PubChem CID 157292293) has the molecular formula C56H52N14Y and a molecular weight of 1013.05 g/mol. Its IUPAC name is 2-(1,3-dimethylimidazol-1-ium-2-yl)-3-methylimidazo[1,2-a]benzimidazole;3-methyl-2-(1-methyl-4-phenyl-3H-pyridin-1-ium-3-id-6-yl)imidazo[1,2-a]benzimidazole;3-methyl-2-[(2S)-2-methyl-3-(trideuteriomethyl)-2H-benzimidazol-1-yl]imidazo[1,2-a]benzimidazole;yttrium.

Molecular Properties

Compound Name2-(1,3-dimethylimidazol-1-ium-2-yl)-3-methylimidazo[1,2-a]benzimidazole;3-methyl-2-(1-methyl-4-phenyl-3H-pyridin-1-ium-3-id-6-yl)imidazo[1,2-a]benzimidazole;3-methyl-2-[(2S)-2-methyl-3-(trideuteriomethyl)-2H-benzimidazol-1-yl]imidazo[1,2-a]benzimidazole;yttrium
PubChem CID157292293
Molecular FormulaC56H52N14Y
Molecular Weight1013.05 g/mol
Exact Mass1012.37
IUPAC Name2-(1,3-dimethylimidazol-1-ium-2-yl)-3-methylimidazo[1,2-a]benzimidazole;3-methyl-2-(1-methyl-4-phenyl-3H-pyridin-1-ium-3-id-6-yl)imidazo[1,2-a]benzimidazole;3-methyl-2-[(2S)-2-methyl-3-(trideuteriomethyl)-2H-benzimidazol-1-yl]imidazo[1,2-a]benzimidazole;yttrium
SMILESCn1c(-c2cc(-c3[c-]cccc3)[c-]c[n+]2C)cn2c3ccccc3nc12.Cn1cc[n+](C)c1-c1cn2c3ccccc3nc2n1C.[2H]C([2H])([2H])N1c2ccccc2N(c2cn3c4ccccc4nc3n2C)[C@H]1C.[Y]
InChIInChI=1S/C22H17N4.C19H19N5.C15H16N5.Y/c1-24-13-12-17(16-8-4-3-5-9-16)14-20(24)21-15-26-19-11-7-6-10-18(19)23-22(26)25(21)2;1-13-21(2)16-10-6-7-11-17(16)24(13)18-12-23-15-9-5-4-8-14(15)20-19(23)22(18)3;1-17-8-9-18(2)14(17)13-10-20-12-7-5-4-6-11(12)16-15(20)19(13)3;/h3-8,10-11,13-15H,1-2H3;4-13H,1-3H3;4-10H,1-3H3;/q-1;;+1;/t;13-;;/m.0../s1/i;2D3;;
InChIKeyCRBXFJPISVIBKJ-REXSJLGSSA-N
XLogP9.00
TPSA85.86 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001013.05
LogP ≤ 59.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-(1,3-dimethylimidazol-1-ium-2-yl)-3-methylimidazo[1,2-a]benzimidazole
CID 157292294
3-methyl-2-[1-methyl-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]imidazo[1,2-a]benzimidazole
CID 140944490
2-[1,3-dimethyl-6-[1-methyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-3-methylimidazo[1,2-a]benzimidazole
CID 157255805
2-[6-[1,5-dimethyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]-1,3-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-3-methylimidazo[1,2-a]benzimidazole
CID 157255806
(2S)-1,2-dimethyl-3-(3-methyl-4-pyridinyl)-2H-benzimidazole
CID 118314581
(6S)-6,7-dimethyl-5-(1-methylindol-2-yl)-6H-benzo[d][1,3]benzodiazepine
CID 137454883
iridium;1-phenyl-2-phenylbenzimidazole;2-phenyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazole
CID 58175662
(2S)-1-[6-[(2R)-2,3-dimethyl-2H-benzimidazol-1-yl]-1-methylpyridin-1-ium-2-yl]-2,3-dimethyl-2H-benzimidazole
CID 123501271
1,6-dimethyl-3-phenyl-2H-pyridin-1-ium-2-ide;1,6-dimethyl-4-phenyl-3H-pyridin-1-ium-3-ide;bis(vanadium(2+))
CID 162211345
ethane;9-ethylcarbazole;9-methylcarbazole;phenylbenzene;propane;yttrium
CID 159471446
ethane;phenylbenzene;yttrium
CID 161119758
1,5-dimethyl-3-phenyl-1,2,4-triazole;iridium
CID 140884032

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dimethylimidazol-1-ium-2-yl)-3-methylimidazo[1,2-a]benzimidazole;3-methyl-2-(1-methyl-4-phenyl-3H-pyridin-1-ium-3-id-6-yl)imidazo[1,2-a]benzimidazole;3-methyl-2-[(2S)-2-methyl-3-(trideuteriomethyl)-2H-benzimidazol-1-yl]imidazo[1,2-a]benzimidazole;yttrium?
The IUPAC name of 2-(1,3-dimethylimidazol-1-ium-2-yl)-3-methylimidazo[1,2-a]benzimidazole;3-methyl-2-(1-methyl-4-phenyl-3H-pyridin-1-ium-3-id-6-yl)imidazo[1,2-a]benzimidazole;3-methyl-2-[(2S)-2-methyl-3-(trideuteriomethyl)-2H-benzimidazol-1-yl]imidazo[1,2-a]benzimidazole;yttrium (CID 157292293) is 2-(1,3-dimethylimidazol-1-ium-2-yl)-3-methylimidazo[1,2-a]benzimidazole;3-methyl-2-(1-methyl-4-phenyl-3H-pyridin-1-ium-3-id-6-yl)imidazo[1,2-a]benzimidazole;3-methyl-2-[(2S)-2-methyl-3-(trideuteriomethyl)-2H-benzimidazol-1-yl]imidazo[1,2-a]benzimidazole;yttrium.
What is the SMILES notation for 2-(1,3-dimethylimidazol-1-ium-2-yl)-3-methylimidazo[1,2-a]benzimidazole;3-methyl-2-(1-methyl-4-phenyl-3H-pyridin-1-ium-3-id-6-yl)imidazo[1,2-a]benzimidazole;3-methyl-2-[(2S)-2-methyl-3-(trideuteriomethyl)-2H-benzimidazol-1-yl]imidazo[1,2-a]benzimidazole;yttrium?
The canonical SMILES for 2-(1,3-dimethylimidazol-1-ium-2-yl)-3-methylimidazo[1,2-a]benzimidazole;3-methyl-2-(1-methyl-4-phenyl-3H-pyridin-1-ium-3-id-6-yl)imidazo[1,2-a]benzimidazole;3-methyl-2-[(2S)-2-methyl-3-(trideuteriomethyl)-2H-benzimidazol-1-yl]imidazo[1,2-a]benzimidazole;yttrium is Cn1c(-c2cc(-c3[c-]cccc3)[c-]c[n+]2C)cn2c3ccccc3nc12.Cn1cc[n+](C)c1-c1cn2c3ccccc3nc2n1C.[2H]C([2H])([2H])N1c2ccccc2N(c2cn3c4ccccc4nc3n2C)[C@H]1C.[Y].
What is the InChIKey of 2-(1,3-dimethylimidazol-1-ium-2-yl)-3-methylimidazo[1,2-a]benzimidazole;3-methyl-2-(1-methyl-4-phenyl-3H-pyridin-1-ium-3-id-6-yl)imidazo[1,2-a]benzimidazole;3-methyl-2-[(2S)-2-methyl-3-(trideuteriomethyl)-2H-benzimidazol-1-yl]imidazo[1,2-a]benzimidazole;yttrium?
The InChIKey is CRBXFJPISVIBKJ-REXSJLGSSA-N. The full InChI is InChI=1S/C22H17N4.C19H19N5.C15H16N5.Y/c1-24-13-12-17(16-8-4-3-5-9-16)14-20(24)21-15-26-19-11-7-6-10-18(19)23-22(26)25(21)2;1-13-21(2)16-10-6-7-11-17(16)24(13)18-12-23-15-9-5-4-8-14(15)20-19(23)22(18)3;1-17-8-9-18(2)14(17)13-10-20-12-7-5-4-6-11(12)16-15(20)19(13)3;/h3-8,10-11,13-15H,1-2H3;4-13H,1-3H3;4-10H,1-3H3;/q-1;;+1;/t;13-;;/m.0../s1/i;2D3;;.
What are the key properties of 2-(1,3-dimethylimidazol-1-ium-2-yl)-3-methylimidazo[1,2-a]benzimidazole;3-methyl-2-(1-methyl-4-phenyl-3H-pyridin-1-ium-3-id-6-yl)imidazo[1,2-a]benzimidazole;3-methyl-2-[(2S)-2-methyl-3-(trideuteriomethyl)-2H-benzimidazol-1-yl]imidazo[1,2-a]benzimidazole;yttrium?
2-(1,3-dimethylimidazol-1-ium-2-yl)-3-methylimidazo[1,2-a]benzimidazole;3-methyl-2-(1-methyl-4-phenyl-3H-pyridin-1-ium-3-id-6-yl)imidazo[1,2-a]benzimidazole;3-methyl-2-[(2S)-2-methyl-3-(trideuteriomethyl)-2H-benzimidazol-1-yl]imidazo[1,2-a]benzimidazole;yttrium has a molecular weight of 1013.05 g/mol, XLogP of 9.00, 5 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dimethylimidazol-1-ium-2-yl)-3-methylimidazo[1,2-a]benzimidazole;3-methyl-2-(1-methyl-4-phenyl-3H-pyridin-1-ium-3-id-6-yl)imidazo[1,2-a]benzimidazole;3-methyl-2-[(2S)-2-methyl-3-(trideuteriomethyl)-2H-benzimidazol-1-yl]imidazo[1,2-a]benzimidazole;yttrium is sourced from PubChem (CID 157292293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).