5-[1-(4-tert-butylphenyl)-3-methylbenzimidazol-3-ium-2-yl]-2-(2,6-dimethylphenyl)-6-methyl-1,3-benzoxazole;2-(2,6-dimethylphenyl)-5-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-6-methyl-1,3-benzoxazole;2-(2,6-dimethylphenyl)-6-methyl-5-[1-methyl-3-(2-phenylphenyl)benzimidazol-1-ium-2-yl]-1,3-benzoxazole

C106H102N9O3+3 — CID 160778582

About 5-[1-(4-tert-butylphenyl)-3-methylbenzimidazol-3-ium-2-yl]-2-(2,6-dimethylphenyl)-6-methyl-1,3-benzoxazole;2-(2,6-dimethylphenyl)-5-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-6-methyl-1,3-benzoxazole;2-(2,6-dimethylphenyl)-6-methyl-5-[1-methyl-3-(2-phenylphenyl)benzimidazol-1-ium-2-yl]-1,3-benzoxazole

5-[1-(4-tert-butylphenyl)-3-methylbenzimidazol-3-ium-2-yl]-2-(2,6-dimethylphenyl)-6-methyl-1,3-benzoxazole;2-(2,6-dimethylphenyl)-5-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-6-methyl-1,3-benzoxazole;2-(2,6-dimethylphenyl)-6-methyl-5-[1-methyl-3-(2-phenylphenyl)benzimidazol-1-ium-2-yl]-1,3-benzoxazole (PubChem CID 160778582) has the molecular formula C106H102N9O3+3 and a molecular weight of 1550.04 g/mol. Its IUPAC name is 5-[1-(4-tert-butylphenyl)-3-methylbenzimidazol-3-ium-2-yl]-2-(2,6-dimethylphenyl)-6-methyl-1,3-benzoxazole;2-(2,6-dimethylphenyl)-5-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-6-methyl-1,3-benzoxazole;2-(2,6-dimethylphenyl)-6-methyl-5-[1-methyl-3-(2-phenylphenyl)benzimidazol-1-ium-2-yl]-1,3-benzoxazole.

Molecular Properties

• Compound Name: 5-[1-(4-tert-butylphenyl)-3-methylbenzimidazol-3-ium-2-yl]-2-(2,6-dimethylphenyl)-6-methyl-1,3-benzoxazole;2-(2,6-dimethylphenyl)-5-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-6-methyl-1,3-benzoxazole;2-(2,6-dimethylphenyl)-6-methyl-5-[1-methyl-3-(2-phenylphenyl)benzimidazol-1-ium-2-yl]-1,3-benzoxazole
• PubChem CID: 160778582
• Molecular Formula: C106H102N9O3+3
• Molecular Weight: 1550.04 g/mol
• Exact Mass: 1548.81
• IUPAC Name: 5-[1-(4-tert-butylphenyl)-3-methylbenzimidazol-3-ium-2-yl]-2-(2,6-dimethylphenyl)-6-methyl-1,3-benzoxazole;2-(2,6-dimethylphenyl)-5-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-6-methyl-1,3-benzoxazole;2-(2,6-dimethylphenyl)-6-methyl-5-[1-methyl-3-(2-phenylphenyl)benzimidazol-1-ium-2-yl]-1,3-benzoxazole
• SMILES: Cc1cc2oc(-c3c(C)cccc3C)nc2cc1-c1n(-c2c(C(C)C)cccc2C(C)C)c2ccccc2[n+]1C.Cc1cc2oc(-c3c(C)cccc3C)nc2cc1-c1n(-c2ccc(C(C)(C)C)cc2)c2ccccc2[n+]1C.Cc1cc2oc(-c3c(C)cccc3C)nc2cc1-c1n(-c2ccccc2-c2ccccc2)c2ccccc2[n+]1C
• InChI: InChI=1S/C36H30N3O.C36H38N3O.C34H34N3O/c1-23-13-12-14-24(2)34(23)35-37-29-22-28(25(3)21-33(29)40-35)36-38(4)31-19-10-11-20-32(31)39(36)30-18-9-8-17-27(30)26-15-6-5-7-16-26;1-21(2)26-15-12-16-27(22(3)4)34(26)39-31-18-10-9-17-30(31)38(8)36(39)28-20-29-32(19-25(28)7)40-35(37-29)33-23(5)13-11-14-24(33)6;1-21-11-10-12-22(2)31(21)32-35-27-20-26(23(3)19-30(27)38-32)33-36(7)28-13-8-9-14-29(28)37(33)25-17-15-24(16-18-25)34(4,5)6/h5-22H,1-4H3;9-22H,1-8H3;8-20H,1-7H3/q3*+1
• InChIKey: HCBGAHSXENRCDZ-UHFFFAOYSA-N
• XLogP: 25.78
• TPSA: 104.52 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1550.04
LogP ≤ 5	25.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[1-(4-tert-butylphenyl)-3-methylbenzimidazol-3-ium-2-yl]-2-(2,6-dimethylphenyl)-6-methyl-1,3-benzoxazole;2-(2,6-dimethylphenyl)-5-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-6-methyl-1,3-benzoxazole;2-(2,6-dimethylphenyl)-6-methyl-5-[1-methyl-3-(2-phenylphenyl)benzimidazol-1-ium-2-yl]-1,3-benzoxazole?

The IUPAC name of 5-[1-(4-tert-butylphenyl)-3-methylbenzimidazol-3-ium-2-yl]-2-(2,6-dimethylphenyl)-6-methyl-1,3-benzoxazole;2-(2,6-dimethylphenyl)-5-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-6-methyl-1,3-benzoxazole;2-(2,6-dimethylphenyl)-6-methyl-5-[1-methyl-3-(2-phenylphenyl)benzimidazol-1-ium-2-yl]-1,3-benzoxazole (CID 160778582) is 5-[1-(4-tert-butylphenyl)-3-methylbenzimidazol-3-ium-2-yl]-2-(2,6-dimethylphenyl)-6-methyl-1,3-benzoxazole;2-(2,6-dimethylphenyl)-5-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-6-methyl-1,3-benzoxazole;2-(2,6-dimethylphenyl)-6-methyl-5-[1-methyl-3-(2-phenylphenyl)benzimidazol-1-ium-2-yl]-1,3-benzoxazole.

What is the SMILES notation for 5-[1-(4-tert-butylphenyl)-3-methylbenzimidazol-3-ium-2-yl]-2-(2,6-dimethylphenyl)-6-methyl-1,3-benzoxazole;2-(2,6-dimethylphenyl)-5-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-6-methyl-1,3-benzoxazole;2-(2,6-dimethylphenyl)-6-methyl-5-[1-methyl-3-(2-phenylphenyl)benzimidazol-1-ium-2-yl]-1,3-benzoxazole?

The canonical SMILES for 5-[1-(4-tert-butylphenyl)-3-methylbenzimidazol-3-ium-2-yl]-2-(2,6-dimethylphenyl)-6-methyl-1,3-benzoxazole;2-(2,6-dimethylphenyl)-5-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-6-methyl-1,3-benzoxazole;2-(2,6-dimethylphenyl)-6-methyl-5-[1-methyl-3-(2-phenylphenyl)benzimidazol-1-ium-2-yl]-1,3-benzoxazole is Cc1cc2oc(-c3c(C)cccc3C)nc2cc1-c1n(-c2c(C(C)C)cccc2C(C)C)c2ccccc2[n+]1C.Cc1cc2oc(-c3c(C)cccc3C)nc2cc1-c1n(-c2ccc(C(C)(C)C)cc2)c2ccccc2[n+]1C.Cc1cc2oc(-c3c(C)cccc3C)nc2cc1-c1n(-c2ccccc2-c2ccccc2)c2ccccc2[n+]1C.

What is the InChIKey of 5-[1-(4-tert-butylphenyl)-3-methylbenzimidazol-3-ium-2-yl]-2-(2,6-dimethylphenyl)-6-methyl-1,3-benzoxazole;2-(2,6-dimethylphenyl)-5-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-6-methyl-1,3-benzoxazole;2-(2,6-dimethylphenyl)-6-methyl-5-[1-methyl-3-(2-phenylphenyl)benzimidazol-1-ium-2-yl]-1,3-benzoxazole?

The InChIKey is HCBGAHSXENRCDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30N3O.C36H38N3O.C34H34N3O/c1-23-13-12-14-24(2)34(23)35-37-29-22-28(25(3)21-33(29)40-35)36-38(4)31-19-10-11-20-32(31)39(36)30-18-9-8-17-27(30)26-15-6-5-7-16-26;1-21(2)26-15-12-16-27(22(3)4)34(26)39-31-18-10-9-17-30(31)38(8)36(39)28-20-29-32(19-25(28)7)40-35(37-29)33-23(5)13-11-14-24(33)6;1-21-11-10-12-22(2)31(21)32-35-27-20-26(23(3)19-30(27)38-32)33-36(7)28-13-8-9-14-29(28)37(33)25-17-15-24(16-18-25)34(4,5)6/h5-22H,1-4H3;9-22H,1-8H3;8-20H,1-7H3/q3*+1.

What are the key properties of 5-[1-(4-tert-butylphenyl)-3-methylbenzimidazol-3-ium-2-yl]-2-(2,6-dimethylphenyl)-6-methyl-1,3-benzoxazole;2-(2,6-dimethylphenyl)-5-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-6-methyl-1,3-benzoxazole;2-(2,6-dimethylphenyl)-6-methyl-5-[1-methyl-3-(2-phenylphenyl)benzimidazol-1-ium-2-yl]-1,3-benzoxazole?

5-[1-(4-tert-butylphenyl)-3-methylbenzimidazol-3-ium-2-yl]-2-(2,6-dimethylphenyl)-6-methyl-1,3-benzoxazole;2-(2,6-dimethylphenyl)-5-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-6-methyl-1,3-benzoxazole;2-(2,6-dimethylphenyl)-6-methyl-5-[1-methyl-3-(2-phenylphenyl)benzimidazol-1-ium-2-yl]-1,3-benzoxazole has a molecular weight of 1550.04 g/mol, XLogP of 25.78, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-(4-tert-butylphenyl)-3-methylbenzimidazol-3-ium-2-yl]-2-(2,6-dimethylphenyl)-6-methyl-1,3-benzoxazole;2-(2,6-dimethylphenyl)-5-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-6-methyl-1,3-benzoxazole;2-(2,6-dimethylphenyl)-6-methyl-5-[1-methyl-3-(2-phenylphenyl)benzimidazol-1-ium-2-yl]-1,3-benzoxazole is sourced from PubChem (CID 160778582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).