1-(2,6-dimethylphenyl)-3-propan-2-yl-2-(2-propan-2-ylphenoxy)benzimidazol-3-ium;1,3-di(propan-2-yl)-2-[2-(2-propan-2-ylphenyl)propan-2-yl]imidazol-1-ium;bis(1-methyl-3-propan-2-yl-2-[2-(2-propan-2-ylphenyl)propan-2-yl]imidazol-1-ium);1-[2-methyl-6-(trideuteriomethyl)phenyl]-3-propan-2-yl-2-(2-propan-2-ylphenoxy)benzimidazol-3-ium;1-phenyl-3-propan-2-yl-2-[2-(2-propan-2-ylphenyl)propan-2-yl]imidazol-3-ium

C137H184N12O2+6 — CID 158035582

IUPAC1-(2,6-dimethylphenyl)-3-propan-2-yl-2-(2-propan-2-ylphenoxy)benzimidazol-3-ium;1,3-di(propan-2-yl)-2-[2-(2-propan-2-ylphenyl)propan-2-yl]imidazol-1-ium;bis(1-methyl-3-propan-2-yl-2-[2-(2-propan-2-ylphenyl)propan-2-yl]imidazol-1-ium);1-[2-methyl-6-(trideuteriomethyl)phenyl]-3-propan-2-yl-2-(2-propan-2-ylphenoxy)benzimidazol-3-ium;1-phenyl-3-propan-2-yl-2-[2-(2-propan-2-ylphenyl)propan-2-yl]imidazol-3-ium
SMILESCC(C)c1ccccc1C(C)(C)c1n(-c2ccccc2)cc[n+]1C(C)C.CC(C)c1ccccc1C(C)(C)c1n(C(C)C)cc[n+]1C.CC(C)c1ccccc1C(C)(C)c1n(C(C)C)cc[n+]1C.CC(C)c1ccccc1C(C)(C)c1n(C(C)C)cc[n+]1C(C)C.Cc1cccc(C)c1-n1c(Oc2ccccc2C(C)C)[n+](C(C)C)c2ccccc21.[2H]C([2H])([2H])c1cccc(C)c1-n1c(Oc2ccccc2C(C)C)[n+](C(C)C)c2ccccc21
InChIInChI=1S/2C27H31N2O.C24H31N2.C21H33N2.2C19H29N2/c2*1-18(2)22-14-7-10-17-25(22)30-27-28(19(3)4)23-15-8-9-16-24(23)29(27)26-20(5)12-11-13-21(26)6;1-18(2)21-14-10-11-15-22(21)24(5,6)23-25(19(3)4)16-17-26(23)20-12-8-7-9-13-20;1-15(2)18-11-9-10-12-19(18)21(7,8)20-22(16(3)4)13-14-23(20)17(5)6;2*1-14(2)16-10-8-9-11-17(16)19(5,6)18-20(7)12-13-21(18)15(3)4/h2*7-19H,1-6H3;7-19H,1-6H3;9-17H,1-8H3;2*8-15H,1-7H3/q6*+1/i5D3;;;;;
InChIKeyLDARWJZNSATEFT-GTXOJNCBSA-N
MW2034.08 g/mol
LogP33.93
Rot. Bonds29

About 1-(2,6-dimethylphenyl)-3-propan-2-yl-2-(2-propan-2-ylphenoxy)benzimidazol-3-ium;1,3-di(propan-2-yl)-2-[2-(2-propan-2-ylphenyl)propan-2-yl]imidazol-1-ium;bis(1-methyl-3-propan-2-yl-2-[2-(2-propan-2-ylphenyl)propan-2-yl]imidazol-1-ium);1-[2-methyl-6-(trideuteriomethyl)phenyl]-3-propan-2-yl-2-(2-propan-2-ylphenoxy)benzimidazol-3-ium;1-phenyl-3-propan-2-yl-2-[2-(2-propan-2-ylphenyl)propan-2-yl]imidazol-3-ium

1-(2,6-dimethylphenyl)-3-propan-2-yl-2-(2-propan-2-ylphenoxy)benzimidazol-3-ium;1,3-di(propan-2-yl)-2-[2-(2-propan-2-ylphenyl)propan-2-yl]imidazol-1-ium;bis(1-methyl-3-propan-2-yl-2-[2-(2-propan-2-ylphenyl)propan-2-yl]imidazol-1-ium);1-[2-methyl-6-(trideuteriomethyl)phenyl]-3-propan-2-yl-2-(2-propan-2-ylphenoxy)benzimidazol-3-ium;1-phenyl-3-propan-2-yl-2-[2-(2-propan-2-ylphenyl)propan-2-yl]imidazol-3-ium (PubChem CID 158035582) has the molecular formula C137H184N12O2+6 and a molecular weight of 2034.08 g/mol. Its IUPAC name is 1-(2,6-dimethylphenyl)-3-propan-2-yl-2-(2-propan-2-ylphenoxy)benzimidazol-3-ium;1,3-di(propan-2-yl)-2-[2-(2-propan-2-ylphenyl)propan-2-yl]imidazol-1-ium;bis(1-methyl-3-propan-2-yl-2-[2-(2-propan-2-ylphenyl)propan-2-yl]imidazol-1-ium);1-[2-methyl-6-(trideuteriomethyl)phenyl]-3-propan-2-yl-2-(2-propan-2-ylphenoxy)benzimidazol-3-ium;1-phenyl-3-propan-2-yl-2-[2-(2-propan-2-ylphenyl)propan-2-yl]imidazol-3-ium.

Molecular Properties

Compound Name1-(2,6-dimethylphenyl)-3-propan-2-yl-2-(2-propan-2-ylphenoxy)benzimidazol-3-ium;1,3-di(propan-2-yl)-2-[2-(2-propan-2-ylphenyl)propan-2-yl]imidazol-1-ium;bis(1-methyl-3-propan-2-yl-2-[2-(2-propan-2-ylphenyl)propan-2-yl]imidazol-1-ium);1-[2-methyl-6-(trideuteriomethyl)phenyl]-3-propan-2-yl-2-(2-propan-2-ylphenoxy)benzimidazol-3-ium;1-phenyl-3-propan-2-yl-2-[2-(2-propan-2-ylphenyl)propan-2-yl]imidazol-3-ium
PubChem CID158035582
Molecular FormulaC137H184N12O2+6
Molecular Weight2034.08 g/mol
Exact Mass2032.48
IUPAC Name1-(2,6-dimethylphenyl)-3-propan-2-yl-2-(2-propan-2-ylphenoxy)benzimidazol-3-ium;1,3-di(propan-2-yl)-2-[2-(2-propan-2-ylphenyl)propan-2-yl]imidazol-1-ium;bis(1-methyl-3-propan-2-yl-2-[2-(2-propan-2-ylphenyl)propan-2-yl]imidazol-1-ium);1-[2-methyl-6-(trideuteriomethyl)phenyl]-3-propan-2-yl-2-(2-propan-2-ylphenoxy)benzimidazol-3-ium;1-phenyl-3-propan-2-yl-2-[2-(2-propan-2-ylphenyl)propan-2-yl]imidazol-3-ium
SMILESCC(C)c1ccccc1C(C)(C)c1n(-c2ccccc2)cc[n+]1C(C)C.CC(C)c1ccccc1C(C)(C)c1n(C(C)C)cc[n+]1C.CC(C)c1ccccc1C(C)(C)c1n(C(C)C)cc[n+]1C.CC(C)c1ccccc1C(C)(C)c1n(C(C)C)cc[n+]1C(C)C.Cc1cccc(C)c1-n1c(Oc2ccccc2C(C)C)[n+](C(C)C)c2ccccc21.[2H]C([2H])([2H])c1cccc(C)c1-n1c(Oc2ccccc2C(C)C)[n+](C(C)C)c2ccccc21
InChIInChI=1S/2C27H31N2O.C24H31N2.C21H33N2.2C19H29N2/c2*1-18(2)22-14-7-10-17-25(22)30-27-28(19(3)4)23-15-8-9-16-24(23)29(27)26-20(5)12-11-13-21(26)6;1-18(2)21-14-10-11-15-22(21)24(5,6)23-25(19(3)4)16-17-26(23)20-12-8-7-9-13-20;1-15(2)18-11-9-10-12-19(18)21(7,8)20-22(16(3)4)13-14-23(20)17(5)6;2*1-14(2)16-10-8-9-11-17(16)19(5,6)18-20(7)12-13-21(18)15(3)4/h2*7-19H,1-6H3;7-19H,1-6H3;9-17H,1-8H3;2*8-15H,1-7H3/q6*+1/i5D3;;;;;
InChIKeyLDARWJZNSATEFT-GTXOJNCBSA-N
XLogP33.93
TPSA71.32 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds29
Heavy Atoms151
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002034.08
LogP ≤ 533.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-(2,6-dimethylphenyl)-3-propan-2-yl-2-(2-propan-2-ylphenoxy)benzimidazol-3-ium;1,3-di(propan-2-yl)-2-[2-(2-propan-2-ylphenyl)propan-2-yl]imidazol-1-ium;bis(1-methyl-3-propan-2-yl-2-[2-(2-propan-2-ylphenyl)propan-2-yl]imidazol-1-ium);1-[2-methyl-6-(trideuteriomethyl)phenyl]-3-propan-2-yl-2-(2-propan-2-ylphenoxy)benzimidazol-3-ium;1-phenyl-3-propan-2-yl-2-[2-(2-propan-2-ylphenyl)propan-2-yl]imidazol-3-ium with MolForge

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Related Compounds

iridium;1-(2-phenylphenyl)-2-[7-(trifluoromethyl)-9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl]benzimidazole;trimethyl-(6-phenyl-3-pyridinyl)germane
CID 156657576
2-[4-(1,1-dideuterio-3,3,3-trifluoro-2,2-dimethylpropyl)benzene-6-id-1-yl]pyridine;iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[7-phenyl-1-(trifluoromethyl)-3H-dibenzofuran-3-id-4-yl]benzimidazole
CID 169299566
1-[2,6-di(propan-2-yl)phenyl]-2-[2-phenyl-8-(trifluoromethyl)-4H-[1]benzofuro[6,7-b][1]benzofuran-4-id-5-yl]benzimidazole;iridium;2-phenylpyridine
CID 171426243
iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[2-phenyl-8-(trifluoromethyl)-4H-[1]benzofuro[6,7-b][1]benzofuran-4-id-5-yl]benzimidazole;2-phenylpyridine
CID 171426249
iridium;2-[3-methyl-2-phenyl-8-(trifluoromethyl)-4H-[1]benzofuro[6,7-b][1]benzofuran-4-id-5-yl]-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;2-phenylpyridine
CID 171426292
1-[2,6-di(propan-2-yl)phenyl]-2-[3-methyl-2-phenyl-8-(trifluoromethyl)-4H-[1]benzofuro[6,7-b][1]benzofuran-4-id-5-yl]benzimidazole;iridium;2-phenylpyridine
CID 171426317
1-(2,6-diphenylphenyl)-2-[5-(trifluoromethyl)-2H-1-benzofuran-2-id-3-yl]benzimidazole;iridium;2-phenyl-5-(trideuteriomethyl)pyridine
CID 172076899
1-(2,6-diphenylphenyl)-2-[5-(trifluoromethyl)-2H-1-benzofuran-2-id-3-yl]benzimidazole;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine
CID 172077282
iridium;1-(4-methyl-2,6-diphenylphenyl)-2-[5-(trifluoromethyl)-2H-1-benzofuran-2-id-3-yl]benzimidazole;2-phenyl-5-(trideuteriomethyl)pyridine
CID 172077342
1-[2,6-di(propan-2-yl)phenyl]-2-[5-(trifluoromethyl)-2H-1-benzofuran-2-id-3-yl]benzimidazole;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine
CID 172077584
1-[2,6-di(propan-2-yl)phenyl]-2-[5-(trifluoromethyl)-2H-1-benzofuran-2-id-3-yl]benzimidazole;iridium;2-phenylpyridine
CID 172078362
iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[5-(trifluoromethyl)-2H-1-benzofuran-2-id-3-yl]benzimidazole;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]germane
CID 172078467

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethylphenyl)-3-propan-2-yl-2-(2-propan-2-ylphenoxy)benzimidazol-3-ium;1,3-di(propan-2-yl)-2-[2-(2-propan-2-ylphenyl)propan-2-yl]imidazol-1-ium;bis(1-methyl-3-propan-2-yl-2-[2-(2-propan-2-ylphenyl)propan-2-yl]imidazol-1-ium);1-[2-methyl-6-(trideuteriomethyl)phenyl]-3-propan-2-yl-2-(2-propan-2-ylphenoxy)benzimidazol-3-ium;1-phenyl-3-propan-2-yl-2-[2-(2-propan-2-ylphenyl)propan-2-yl]imidazol-3-ium?
The IUPAC name of 1-(2,6-dimethylphenyl)-3-propan-2-yl-2-(2-propan-2-ylphenoxy)benzimidazol-3-ium;1,3-di(propan-2-yl)-2-[2-(2-propan-2-ylphenyl)propan-2-yl]imidazol-1-ium;bis(1-methyl-3-propan-2-yl-2-[2-(2-propan-2-ylphenyl)propan-2-yl]imidazol-1-ium);1-[2-methyl-6-(trideuteriomethyl)phenyl]-3-propan-2-yl-2-(2-propan-2-ylphenoxy)benzimidazol-3-ium;1-phenyl-3-propan-2-yl-2-[2-(2-propan-2-ylphenyl)propan-2-yl]imidazol-3-ium (CID 158035582) is 1-(2,6-dimethylphenyl)-3-propan-2-yl-2-(2-propan-2-ylphenoxy)benzimidazol-3-ium;1,3-di(propan-2-yl)-2-[2-(2-propan-2-ylphenyl)propan-2-yl]imidazol-1-ium;bis(1-methyl-3-propan-2-yl-2-[2-(2-propan-2-ylphenyl)propan-2-yl]imidazol-1-ium);1-[2-methyl-6-(trideuteriomethyl)phenyl]-3-propan-2-yl-2-(2-propan-2-ylphenoxy)benzimidazol-3-ium;1-phenyl-3-propan-2-yl-2-[2-(2-propan-2-ylphenyl)propan-2-yl]imidazol-3-ium.
What is the SMILES notation for 1-(2,6-dimethylphenyl)-3-propan-2-yl-2-(2-propan-2-ylphenoxy)benzimidazol-3-ium;1,3-di(propan-2-yl)-2-[2-(2-propan-2-ylphenyl)propan-2-yl]imidazol-1-ium;bis(1-methyl-3-propan-2-yl-2-[2-(2-propan-2-ylphenyl)propan-2-yl]imidazol-1-ium);1-[2-methyl-6-(trideuteriomethyl)phenyl]-3-propan-2-yl-2-(2-propan-2-ylphenoxy)benzimidazol-3-ium;1-phenyl-3-propan-2-yl-2-[2-(2-propan-2-ylphenyl)propan-2-yl]imidazol-3-ium?
The canonical SMILES for 1-(2,6-dimethylphenyl)-3-propan-2-yl-2-(2-propan-2-ylphenoxy)benzimidazol-3-ium;1,3-di(propan-2-yl)-2-[2-(2-propan-2-ylphenyl)propan-2-yl]imidazol-1-ium;bis(1-methyl-3-propan-2-yl-2-[2-(2-propan-2-ylphenyl)propan-2-yl]imidazol-1-ium);1-[2-methyl-6-(trideuteriomethyl)phenyl]-3-propan-2-yl-2-(2-propan-2-ylphenoxy)benzimidazol-3-ium;1-phenyl-3-propan-2-yl-2-[2-(2-propan-2-ylphenyl)propan-2-yl]imidazol-3-ium is CC(C)c1ccccc1C(C)(C)c1n(-c2ccccc2)cc[n+]1C(C)C.CC(C)c1ccccc1C(C)(C)c1n(C(C)C)cc[n+]1C.CC(C)c1ccccc1C(C)(C)c1n(C(C)C)cc[n+]1C.CC(C)c1ccccc1C(C)(C)c1n(C(C)C)cc[n+]1C(C)C.Cc1cccc(C)c1-n1c(Oc2ccccc2C(C)C)[n+](C(C)C)c2ccccc21.[2H]C([2H])([2H])c1cccc(C)c1-n1c(Oc2ccccc2C(C)C)[n+](C(C)C)c2ccccc21.
What is the InChIKey of 1-(2,6-dimethylphenyl)-3-propan-2-yl-2-(2-propan-2-ylphenoxy)benzimidazol-3-ium;1,3-di(propan-2-yl)-2-[2-(2-propan-2-ylphenyl)propan-2-yl]imidazol-1-ium;bis(1-methyl-3-propan-2-yl-2-[2-(2-propan-2-ylphenyl)propan-2-yl]imidazol-1-ium);1-[2-methyl-6-(trideuteriomethyl)phenyl]-3-propan-2-yl-2-(2-propan-2-ylphenoxy)benzimidazol-3-ium;1-phenyl-3-propan-2-yl-2-[2-(2-propan-2-ylphenyl)propan-2-yl]imidazol-3-ium?
The InChIKey is LDARWJZNSATEFT-GTXOJNCBSA-N. The full InChI is InChI=1S/2C27H31N2O.C24H31N2.C21H33N2.2C19H29N2/c2*1-18(2)22-14-7-10-17-25(22)30-27-28(19(3)4)23-15-8-9-16-24(23)29(27)26-20(5)12-11-13-21(26)6;1-18(2)21-14-10-11-15-22(21)24(5,6)23-25(19(3)4)16-17-26(23)20-12-8-7-9-13-20;1-15(2)18-11-9-10-12-19(18)21(7,8)20-22(16(3)4)13-14-23(20)17(5)6;2*1-14(2)16-10-8-9-11-17(16)19(5,6)18-20(7)12-13-21(18)15(3)4/h2*7-19H,1-6H3;7-19H,1-6H3;9-17H,1-8H3;2*8-15H,1-7H3/q6*+1/i5D3;;;;;.
What are the key properties of 1-(2,6-dimethylphenyl)-3-propan-2-yl-2-(2-propan-2-ylphenoxy)benzimidazol-3-ium;1,3-di(propan-2-yl)-2-[2-(2-propan-2-ylphenyl)propan-2-yl]imidazol-1-ium;bis(1-methyl-3-propan-2-yl-2-[2-(2-propan-2-ylphenyl)propan-2-yl]imidazol-1-ium);1-[2-methyl-6-(trideuteriomethyl)phenyl]-3-propan-2-yl-2-(2-propan-2-ylphenoxy)benzimidazol-3-ium;1-phenyl-3-propan-2-yl-2-[2-(2-propan-2-ylphenyl)propan-2-yl]imidazol-3-ium?
1-(2,6-dimethylphenyl)-3-propan-2-yl-2-(2-propan-2-ylphenoxy)benzimidazol-3-ium;1,3-di(propan-2-yl)-2-[2-(2-propan-2-ylphenyl)propan-2-yl]imidazol-1-ium;bis(1-methyl-3-propan-2-yl-2-[2-(2-propan-2-ylphenyl)propan-2-yl]imidazol-1-ium);1-[2-methyl-6-(trideuteriomethyl)phenyl]-3-propan-2-yl-2-(2-propan-2-ylphenoxy)benzimidazol-3-ium;1-phenyl-3-propan-2-yl-2-[2-(2-propan-2-ylphenyl)propan-2-yl]imidazol-3-ium has a molecular weight of 2034.08 g/mol, XLogP of 33.93, 29 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethylphenyl)-3-propan-2-yl-2-(2-propan-2-ylphenoxy)benzimidazol-3-ium;1,3-di(propan-2-yl)-2-[2-(2-propan-2-ylphenyl)propan-2-yl]imidazol-1-ium;bis(1-methyl-3-propan-2-yl-2-[2-(2-propan-2-ylphenyl)propan-2-yl]imidazol-1-ium);1-[2-methyl-6-(trideuteriomethyl)phenyl]-3-propan-2-yl-2-(2-propan-2-ylphenoxy)benzimidazol-3-ium;1-phenyl-3-propan-2-yl-2-[2-(2-propan-2-ylphenyl)propan-2-yl]imidazol-3-ium is sourced from PubChem (CID 158035582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).