1-[2,6-bis(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-5H-imidazo[2,1-a]isoindol-4-ium;1,3-dimethyl-2-(2-methylphenyl)benzimidazol-3-ium;1-(2,6-diphenylphenyl)-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;1-methyl-2,3-bis(2-methylphenyl)benzimidazol-1-ium;1-methyl-2-(2-methylphenyl)-3-phenylbenzimidazol-1-ium;1-methyl-2-(2-methylphenyl)-3-propan-2-ylbenzimidazol-1-ium

C132H130N12+6 — CID 159832776

About 1-[2,6-bis(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-5H-imidazo[2,1-a]isoindol-4-ium;1,3-dimethyl-2-(2-methylphenyl)benzimidazol-3-ium;1-(2,6-diphenylphenyl)-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;1-methyl-2,3-bis(2-methylphenyl)benzimidazol-1-ium;1-methyl-2-(2-methylphenyl)-3-phenylbenzimidazol-1-ium;1-methyl-2-(2-methylphenyl)-3-propan-2-ylbenzimidazol-1-ium

1-[2,6-bis(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-5H-imidazo[2,1-a]isoindol-4-ium;1,3-dimethyl-2-(2-methylphenyl)benzimidazol-3-ium;1-(2,6-diphenylphenyl)-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;1-methyl-2,3-bis(2-methylphenyl)benzimidazol-1-ium;1-methyl-2-(2-methylphenyl)-3-phenylbenzimidazol-1-ium;1-methyl-2-(2-methylphenyl)-3-propan-2-ylbenzimidazol-1-ium (PubChem CID 159832776) has the molecular formula C132H130N12+6 and a molecular weight of 1892.62 g/mol. Its IUPAC name is 1-[2,6-bis(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-5H-imidazo[2,1-a]isoindol-4-ium;1,3-dimethyl-2-(2-methylphenyl)benzimidazol-3-ium;1-(2,6-diphenylphenyl)-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;1-methyl-2,3-bis(2-methylphenyl)benzimidazol-1-ium;1-methyl-2-(2-methylphenyl)-3-phenylbenzimidazol-1-ium;1-methyl-2-(2-methylphenyl)-3-propan-2-ylbenzimidazol-1-ium.

Molecular Properties

• Compound Name: 1-[2,6-bis(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-5H-imidazo[2,1-a]isoindol-4-ium;1,3-dimethyl-2-(2-methylphenyl)benzimidazol-3-ium;1-(2,6-diphenylphenyl)-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;1-methyl-2,3-bis(2-methylphenyl)benzimidazol-1-ium;1-methyl-2-(2-methylphenyl)-3-phenylbenzimidazol-1-ium;1-methyl-2-(2-methylphenyl)-3-propan-2-ylbenzimidazol-1-ium
• PubChem CID: 159832776
• Molecular Formula: C132H130N12+6
• Molecular Weight: 1892.62 g/mol
• Exact Mass: 1891.10
• IUPAC Name: 1-[2,6-bis(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-5H-imidazo[2,1-a]isoindol-4-ium;1,3-dimethyl-2-(2-methylphenyl)benzimidazol-3-ium;1-(2,6-diphenylphenyl)-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;1-methyl-2,3-bis(2-methylphenyl)benzimidazol-1-ium;1-methyl-2-(2-methylphenyl)-3-phenylbenzimidazol-1-ium;1-methyl-2-(2-methylphenyl)-3-propan-2-ylbenzimidazol-1-ium
• SMILES: Cc1ccccc1-c1n(-c2c(-c3ccccc3)cccc2-c2ccccc2)c2ccccc2[n+]1C.Cc1ccccc1-c1n(-c2ccccc2)c2ccccc2[n+]1C.Cc1ccccc1-c1n(-c2ccccc2C)c2ccccc2[n+]1C.Cc1ccccc1-c1n(C(C)C)c2ccccc2[n+]1C.Cc1ccccc1-c1n(C)c2ccccc2[n+]1C.[2H]C([2H])([2H])C([2H])(C)c1cccc(C([2H])(C)C([2H])([2H])[2H])c1-n1cc[n+]2c1-c1ccccc1C2
• InChI: InChI=1S/C33H27N2.C22H25N2.C22H21N2.C21H19N2.C18H21N2.C16H17N2/c1-24-14-9-10-19-27(24)33-34(2)30-22-11-12-23-31(30)35(33)32-28(25-15-5-3-6-16-25)20-13-21-29(32)26-17-7-4-8-18-26;1-15(2)18-10-7-11-19(16(3)4)21(18)24-13-12-23-14-17-8-5-6-9-20(17)22(23)24;1-16-10-4-6-12-18(16)22-23(3)20-14-8-9-15-21(20)24(22)19-13-7-5-11-17(19)2;1-16-10-6-7-13-18(16)21-22(2)19-14-8-9-15-20(19)23(21)17-11-4-3-5-12-17;1-13(2)20-17-12-8-7-11-16(17)19(4)18(20)15-10-6-5-9-14(15)3;1-12-8-4-5-9-13(12)16-17(2)14-10-6-7-11-15(14)18(16)3/h3-23H,1-2H3;5-13,15-16H,14H2,1-4H3;4-15H,1-3H3;3-15H,1-2H3;5-13H,1-4H3;4-11H,1-3H3/q6*+1/i;1D3,3D3,15D,16D
• InChIKey: LLWFTYQTRRBPCM-ALVJVJBASA-N
• XLogP: 28.97
• TPSA: 52.86 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1892.62
LogP ≤ 5	28.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2,6-bis(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-5H-imidazo[2,1-a]isoindol-4-ium;1,3-dimethyl-2-(2-methylphenyl)benzimidazol-3-ium;1-(2,6-diphenylphenyl)-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;1-methyl-2,3-bis(2-methylphenyl)benzimidazol-1-ium;1-methyl-2-(2-methylphenyl)-3-phenylbenzimidazol-1-ium;1-methyl-2-(2-methylphenyl)-3-propan-2-ylbenzimidazol-1-ium?

The IUPAC name of 1-[2,6-bis(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-5H-imidazo[2,1-a]isoindol-4-ium;1,3-dimethyl-2-(2-methylphenyl)benzimidazol-3-ium;1-(2,6-diphenylphenyl)-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;1-methyl-2,3-bis(2-methylphenyl)benzimidazol-1-ium;1-methyl-2-(2-methylphenyl)-3-phenylbenzimidazol-1-ium;1-methyl-2-(2-methylphenyl)-3-propan-2-ylbenzimidazol-1-ium (CID 159832776) is 1-[2,6-bis(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-5H-imidazo[2,1-a]isoindol-4-ium;1,3-dimethyl-2-(2-methylphenyl)benzimidazol-3-ium;1-(2,6-diphenylphenyl)-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;1-methyl-2,3-bis(2-methylphenyl)benzimidazol-1-ium;1-methyl-2-(2-methylphenyl)-3-phenylbenzimidazol-1-ium;1-methyl-2-(2-methylphenyl)-3-propan-2-ylbenzimidazol-1-ium.

What is the SMILES notation for 1-[2,6-bis(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-5H-imidazo[2,1-a]isoindol-4-ium;1,3-dimethyl-2-(2-methylphenyl)benzimidazol-3-ium;1-(2,6-diphenylphenyl)-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;1-methyl-2,3-bis(2-methylphenyl)benzimidazol-1-ium;1-methyl-2-(2-methylphenyl)-3-phenylbenzimidazol-1-ium;1-methyl-2-(2-methylphenyl)-3-propan-2-ylbenzimidazol-1-ium?

The canonical SMILES for 1-[2,6-bis(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-5H-imidazo[2,1-a]isoindol-4-ium;1,3-dimethyl-2-(2-methylphenyl)benzimidazol-3-ium;1-(2,6-diphenylphenyl)-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;1-methyl-2,3-bis(2-methylphenyl)benzimidazol-1-ium;1-methyl-2-(2-methylphenyl)-3-phenylbenzimidazol-1-ium;1-methyl-2-(2-methylphenyl)-3-propan-2-ylbenzimidazol-1-ium is Cc1ccccc1-c1n(-c2c(-c3ccccc3)cccc2-c2ccccc2)c2ccccc2[n+]1C.Cc1ccccc1-c1n(-c2ccccc2)c2ccccc2[n+]1C.Cc1ccccc1-c1n(-c2ccccc2C)c2ccccc2[n+]1C.Cc1ccccc1-c1n(C(C)C)c2ccccc2[n+]1C.Cc1ccccc1-c1n(C)c2ccccc2[n+]1C.[2H]C([2H])([2H])C([2H])(C)c1cccc(C([2H])(C)C([2H])([2H])[2H])c1-n1cc[n+]2c1-c1ccccc1C2.

What is the InChIKey of 1-[2,6-bis(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-5H-imidazo[2,1-a]isoindol-4-ium;1,3-dimethyl-2-(2-methylphenyl)benzimidazol-3-ium;1-(2,6-diphenylphenyl)-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;1-methyl-2,3-bis(2-methylphenyl)benzimidazol-1-ium;1-methyl-2-(2-methylphenyl)-3-phenylbenzimidazol-1-ium;1-methyl-2-(2-methylphenyl)-3-propan-2-ylbenzimidazol-1-ium?

The InChIKey is LLWFTYQTRRBPCM-ALVJVJBASA-N. The full InChI is InChI=1S/C33H27N2.C22H25N2.C22H21N2.C21H19N2.C18H21N2.C16H17N2/c1-24-14-9-10-19-27(24)33-34(2)30-22-11-12-23-31(30)35(33)32-28(25-15-5-3-6-16-25)20-13-21-29(32)26-17-7-4-8-18-26;1-15(2)18-10-7-11-19(16(3)4)21(18)24-13-12-23-14-17-8-5-6-9-20(17)22(23)24;1-16-10-4-6-12-18(16)22-23(3)20-14-8-9-15-21(20)24(22)19-13-7-5-11-17(19)2;1-16-10-6-7-13-18(16)21-22(2)19-14-8-9-15-20(19)23(21)17-11-4-3-5-12-17;1-13(2)20-17-12-8-7-11-16(17)19(4)18(20)15-10-6-5-9-14(15)3;1-12-8-4-5-9-13(12)16-17(2)14-10-6-7-11-15(14)18(16)3/h3-23H,1-2H3;5-13,15-16H,14H2,1-4H3;4-15H,1-3H3;3-15H,1-2H3;5-13H,1-4H3;4-11H,1-3H3/q6*+1/i;1D3,3D3,15D,16D;;;;.

What are the key properties of 1-[2,6-bis(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-5H-imidazo[2,1-a]isoindol-4-ium;1,3-dimethyl-2-(2-methylphenyl)benzimidazol-3-ium;1-(2,6-diphenylphenyl)-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;1-methyl-2,3-bis(2-methylphenyl)benzimidazol-1-ium;1-methyl-2-(2-methylphenyl)-3-phenylbenzimidazol-1-ium;1-methyl-2-(2-methylphenyl)-3-propan-2-ylbenzimidazol-1-ium?

1-[2,6-bis(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-5H-imidazo[2,1-a]isoindol-4-ium;1,3-dimethyl-2-(2-methylphenyl)benzimidazol-3-ium;1-(2,6-diphenylphenyl)-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;1-methyl-2,3-bis(2-methylphenyl)benzimidazol-1-ium;1-methyl-2-(2-methylphenyl)-3-phenylbenzimidazol-1-ium;1-methyl-2-(2-methylphenyl)-3-propan-2-ylbenzimidazol-1-ium has a molecular weight of 1892.62 g/mol, XLogP of 28.97, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2,6-bis(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-5H-imidazo[2,1-a]isoindol-4-ium;1,3-dimethyl-2-(2-methylphenyl)benzimidazol-3-ium;1-(2,6-diphenylphenyl)-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;1-methyl-2,3-bis(2-methylphenyl)benzimidazol-1-ium;1-methyl-2-(2-methylphenyl)-3-phenylbenzimidazol-1-ium;1-methyl-2-(2-methylphenyl)-3-propan-2-ylbenzimidazol-1-ium is sourced from PubChem (CID 159832776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).