1,1,2-trimethyl-3-[2-methyl-5-(2H-pyridin-2-id-3-yl)benzene-4-id-1-yl]imidazo[1,2-a]benzimidazol-3-ium;yttrium

C24H21N4Y- — CID 140932448

IUPAC1,1,2-trimethyl-3-[2-methyl-5-(2H-pyridin-2-id-3-yl)benzene-4-id-1-yl]imidazo[1,2-a]benzimidazol-3-ium;yttrium
SMILESCC1=[N+](c2cc(-c3[c-]nccc3)[c-]cc2C)c2nc3ccccc3n2C1(C)C.[Y]
InChIInChI=1S/C24H21N4.Y/c1-16-11-12-18(19-8-7-13-25-15-19)14-22(16)27-17(2)24(3,4)28-21-10-6-5-9-20(21)26-23(27)28;/h5-11,13-14H,1-4H3;/q-1;
InChIKeyNEOGVKZUDAJDQT-UHFFFAOYSA-N
MW454.37 g/mol
LogP5.05
Rot. Bonds2

About 1,1,2-trimethyl-3-[2-methyl-5-(2H-pyridin-2-id-3-yl)benzene-4-id-1-yl]imidazo[1,2-a]benzimidazol-3-ium;yttrium

1,1,2-trimethyl-3-[2-methyl-5-(2H-pyridin-2-id-3-yl)benzene-4-id-1-yl]imidazo[1,2-a]benzimidazol-3-ium;yttrium (PubChem CID 140932448) has the molecular formula C24H21N4Y- and a molecular weight of 454.37 g/mol. Its IUPAC name is 1,1,2-trimethyl-3-[2-methyl-5-(2H-pyridin-2-id-3-yl)benzene-4-id-1-yl]imidazo[1,2-a]benzimidazol-3-ium;yttrium.

Molecular Properties

Compound Name1,1,2-trimethyl-3-[2-methyl-5-(2H-pyridin-2-id-3-yl)benzene-4-id-1-yl]imidazo[1,2-a]benzimidazol-3-ium;yttrium
PubChem CID140932448
Molecular FormulaC24H21N4Y-
Molecular Weight454.37 g/mol
Exact Mass454.08
IUPAC Name1,1,2-trimethyl-3-[2-methyl-5-(2H-pyridin-2-id-3-yl)benzene-4-id-1-yl]imidazo[1,2-a]benzimidazol-3-ium;yttrium
SMILESCC1=[N+](c2cc(-c3[c-]nccc3)[c-]cc2C)c2nc3ccccc3n2C1(C)C.[Y]
InChIInChI=1S/C24H21N4.Y/c1-16-11-12-18(19-8-7-13-25-15-19)14-22(16)27-17(2)24(3,4)28-21-10-6-5-9-20(21)26-23(27)28;/h5-11,13-14H,1-4H3;/q-1;
InChIKeyNEOGVKZUDAJDQT-UHFFFAOYSA-N
XLogP5.05
TPSA33.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.37
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

1,2-dimethyl-3-(2-methylphenyl)-1-(trideuteriomethyl)imidazo[1,2-a]benzimidazol-3-ium
CID 161059492
3-[3,5-dimethyl-2-(trideuteriomethyl)imidazol-4-yl]-1,1,2-trimethylimidazo[1,2-a]benzimidazol-3-ium
CID 160577222
trimethyl-(2-methylbenzimidazol-1-yl)silane
CID 12646875
2-methyl-1-[(3-methyl-2-pyridinyl)methyl]benzimidazole
CID 112651453
17,17,18-trimethyl-9,16-diazaheptacyclo[16.10.1.02,7.08,16.010,15.019,24.025,29]nonacosa-1(29),2,4,6,8,10,12,14,19,21,23,25,27-tridecaene
CID 164734267
2-(4-fluorobenzene-6-id-1-yl)-1-methylbenzimidazole;2-(4-fluorophenyl)-1-methylbenzimidazole;iridium
CID 158045917
1-[(1R,2R)-2-fluorocyclopentyl]-2-methylbenzimidazole
CID 126847861
1-(3-bromo-2-pyridinyl)-2-methylbenzimidazole
CID 79753555
1-(1-bicyclo[4.1.0]hepta-2,4-dienyl)-2-methylbenzimidazole
CID 143688358
2-[3,5-bis[1-(2-methylphenyl)benzimidazol-2-yl]phenyl]-1-(2-methylphenyl)benzimidazole
CID 23399455
3-(2H-tetracen-2-id-1-yl)-2H-pyridin-2-ide;yttrium
CID 58813892
2-[4-[2-[3-[2-[2-[5-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3H-pyridin-3-id-2-yl]-3H-pyridin-3-id-5-yl]phenyl]-5-[2-[4-(1-phenylbenzimidazol-2-yl)benzene-5-id-1-yl]phenyl]phenyl]phenyl]benzene-6-id-1-yl]-1-phenylbenzimidazole;bis(iridium(3+))
CID 153448984

Frequently Asked Questions

What is the IUPAC name of 1,1,2-trimethyl-3-[2-methyl-5-(2H-pyridin-2-id-3-yl)benzene-4-id-1-yl]imidazo[1,2-a]benzimidazol-3-ium;yttrium?
The IUPAC name of 1,1,2-trimethyl-3-[2-methyl-5-(2H-pyridin-2-id-3-yl)benzene-4-id-1-yl]imidazo[1,2-a]benzimidazol-3-ium;yttrium (CID 140932448) is 1,1,2-trimethyl-3-[2-methyl-5-(2H-pyridin-2-id-3-yl)benzene-4-id-1-yl]imidazo[1,2-a]benzimidazol-3-ium;yttrium.
What is the SMILES notation for 1,1,2-trimethyl-3-[2-methyl-5-(2H-pyridin-2-id-3-yl)benzene-4-id-1-yl]imidazo[1,2-a]benzimidazol-3-ium;yttrium?
The canonical SMILES for 1,1,2-trimethyl-3-[2-methyl-5-(2H-pyridin-2-id-3-yl)benzene-4-id-1-yl]imidazo[1,2-a]benzimidazol-3-ium;yttrium is CC1=[N+](c2cc(-c3[c-]nccc3)[c-]cc2C)c2nc3ccccc3n2C1(C)C.[Y].
What is the InChIKey of 1,1,2-trimethyl-3-[2-methyl-5-(2H-pyridin-2-id-3-yl)benzene-4-id-1-yl]imidazo[1,2-a]benzimidazol-3-ium;yttrium?
The InChIKey is NEOGVKZUDAJDQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N4.Y/c1-16-11-12-18(19-8-7-13-25-15-19)14-22(16)27-17(2)24(3,4)28-21-10-6-5-9-20(21)26-23(27)28;/h5-11,13-14H,1-4H3;/q-1;.
What are the key properties of 1,1,2-trimethyl-3-[2-methyl-5-(2H-pyridin-2-id-3-yl)benzene-4-id-1-yl]imidazo[1,2-a]benzimidazol-3-ium;yttrium?
1,1,2-trimethyl-3-[2-methyl-5-(2H-pyridin-2-id-3-yl)benzene-4-id-1-yl]imidazo[1,2-a]benzimidazol-3-ium;yttrium has a molecular weight of 454.37 g/mol, XLogP of 5.05, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2-trimethyl-3-[2-methyl-5-(2H-pyridin-2-id-3-yl)benzene-4-id-1-yl]imidazo[1,2-a]benzimidazol-3-ium;yttrium is sourced from PubChem (CID 140932448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).