2-tert-butyl-5-methyl-4-[1-methyl-3-(4-phenylphenyl)benzimidazol-1-ium-2-yl]-1,3-benzoxazole;2-cyclopentyl-5-methyl-4-[1-methyl-3-(4-phenylphenyl)benzimidazol-1-ium-2-yl]-1,3-benzoxazole;2,5-dimethyl-4-[1-methyl-3-(4-phenylphenyl)benzimidazol-1-ium-2-yl]-1,3-benzoxazole;5-methyl-4-[1-methyl-3-(4-phenylphenyl)benzimidazol-1-ium-2-yl]-2-(2-methylpropyl)-1,3-benzoxazole;5-methyl-4-[1-methyl-3-(4-phenylphenyl)benzimidazol-1-ium-2-yl]-2-propan-2-yl-1,3-benzoxazole

C157H142N15O5+5 — CID 158935612

About 2-tert-butyl-5-methyl-4-[1-methyl-3-(4-phenylphenyl)benzimidazol-1-ium-2-yl]-1,3-benzoxazole;2-cyclopentyl-5-methyl-4-[1-methyl-3-(4-phenylphenyl)benzimidazol-1-ium-2-yl]-1,3-benzoxazole;2,5-dimethyl-4-[1-methyl-3-(4-phenylphenyl)benzimidazol-1-ium-2-yl]-1,3-benzoxazole;5-methyl-4-[1-methyl-3-(4-phenylphenyl)benzimidazol-1-ium-2-yl]-2-(2-methylpropyl)-1,3-benzoxazole;5-methyl-4-[1-methyl-3-(4-phenylphenyl)benzimidazol-1-ium-2-yl]-2-propan-2-yl-1,3-benzoxazole

2-tert-butyl-5-methyl-4-[1-methyl-3-(4-phenylphenyl)benzimidazol-1-ium-2-yl]-1,3-benzoxazole;2-cyclopentyl-5-methyl-4-[1-methyl-3-(4-phenylphenyl)benzimidazol-1-ium-2-yl]-1,3-benzoxazole;2,5-dimethyl-4-[1-methyl-3-(4-phenylphenyl)benzimidazol-1-ium-2-yl]-1,3-benzoxazole;5-methyl-4-[1-methyl-3-(4-phenylphenyl)benzimidazol-1-ium-2-yl]-2-(2-methylpropyl)-1,3-benzoxazole;5-methyl-4-[1-methyl-3-(4-phenylphenyl)benzimidazol-1-ium-2-yl]-2-propan-2-yl-1,3-benzoxazole (PubChem CID 158935612) has the molecular formula C157H142N15O5+5 and a molecular weight of 2318.96 g/mol. Its IUPAC name is 2-tert-butyl-5-methyl-4-[1-methyl-3-(4-phenylphenyl)benzimidazol-1-ium-2-yl]-1,3-benzoxazole;2-cyclopentyl-5-methyl-4-[1-methyl-3-(4-phenylphenyl)benzimidazol-1-ium-2-yl]-1,3-benzoxazole;2,5-dimethyl-4-[1-methyl-3-(4-phenylphenyl)benzimidazol-1-ium-2-yl]-1,3-benzoxazole;5-methyl-4-[1-methyl-3-(4-phenylphenyl)benzimidazol-1-ium-2-yl]-2-(2-methylpropyl)-1,3-benzoxazole;5-methyl-4-[1-methyl-3-(4-phenylphenyl)benzimidazol-1-ium-2-yl]-2-propan-2-yl-1,3-benzoxazole.

Molecular Properties

• Compound Name: 2-tert-butyl-5-methyl-4-[1-methyl-3-(4-phenylphenyl)benzimidazol-1-ium-2-yl]-1,3-benzoxazole;2-cyclopentyl-5-methyl-4-[1-methyl-3-(4-phenylphenyl)benzimidazol-1-ium-2-yl]-1,3-benzoxazole;2,5-dimethyl-4-[1-methyl-3-(4-phenylphenyl)benzimidazol-1-ium-2-yl]-1,3-benzoxazole;5-methyl-4-[1-methyl-3-(4-phenylphenyl)benzimidazol-1-ium-2-yl]-2-(2-methylpropyl)-1,3-benzoxazole;5-methyl-4-[1-methyl-3-(4-phenylphenyl)benzimidazol-1-ium-2-yl]-2-propan-2-yl-1,3-benzoxazole
• PubChem CID: 158935612
• Molecular Formula: C157H142N15O5+5
• Molecular Weight: 2318.96 g/mol
• Exact Mass: 2317.13
• IUPAC Name: 2-tert-butyl-5-methyl-4-[1-methyl-3-(4-phenylphenyl)benzimidazol-1-ium-2-yl]-1,3-benzoxazole;2-cyclopentyl-5-methyl-4-[1-methyl-3-(4-phenylphenyl)benzimidazol-1-ium-2-yl]-1,3-benzoxazole;2,5-dimethyl-4-[1-methyl-3-(4-phenylphenyl)benzimidazol-1-ium-2-yl]-1,3-benzoxazole;5-methyl-4-[1-methyl-3-(4-phenylphenyl)benzimidazol-1-ium-2-yl]-2-(2-methylpropyl)-1,3-benzoxazole;5-methyl-4-[1-methyl-3-(4-phenylphenyl)benzimidazol-1-ium-2-yl]-2-propan-2-yl-1,3-benzoxazole
• SMILES: Cc1ccc2oc(C(C)(C)C)nc2c1-c1n(-c2ccc(-c3ccccc3)cc2)c2ccccc2[n+]1C.Cc1ccc2oc(C(C)C)nc2c1-c1n(-c2ccc(-c3ccccc3)cc2)c2ccccc2[n+]1C.Cc1ccc2oc(C3CCCC3)nc2c1-c1n(-c2ccc(-c3ccccc3)cc2)c2ccccc2[n+]1C.Cc1ccc2oc(CC(C)C)nc2c1-c1n(-c2ccc(-c3ccccc3)cc2)c2ccccc2[n+]1C.Cc1nc2c(-c3n(-c4ccc(-c5ccccc5)cc4)c4ccccc4[n+]3C)c(C)ccc2o1
• InChI: InChI=1S/C33H30N3O.2C32H30N3O.C31H28N3O.C29H24N3O/c1-22-16-21-29-31(34-32(37-29)25-12-6-7-13-25)30(22)33-35(2)27-14-8-9-15-28(27)36(33)26-19-17-24(18-20-26)23-10-4-3-5-11-23;1-21-15-20-27-29(33-31(36-27)32(2,3)4)28(21)30-34(5)25-13-9-10-14-26(25)35(30)24-18-16-23(17-19-24)22-11-7-6-8-12-22;1-21(2)20-29-33-31-28(36-29)19-14-22(3)30(31)32-34(4)26-12-8-9-13-27(26)35(32)25-17-15-24(16-18-25)23-10-6-5-7-11-23;1-20(2)30-32-29-27(35-30)19-14-21(3)28(29)31-33(4)25-12-8-9-13-26(25)34(31)24-17-15-23(16-18-24)22-10-6-5-7-11-22;1-19-13-18-26-28(30-20(2)33-26)27(19)29-31(3)24-11-7-8-12-25(24)32(29)23-16-14-22(15-17-23)21-9-5-4-6-10-21/h3-5,8-11,14-21,25H,6-7,12-13H2,1-2H3;6-20H,1-5H3;5-19,21H,20H2,1-4H3;5-20H,1-4H3;4-18H,1-3H3/q5*+1
• InChIKey: LSSRIVDQLJAEHK-UHFFFAOYSA-N
• XLogP: 36.78
• TPSA: 174.20 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 19
• Heavy Atoms: 177
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2318.96
LogP ≤ 5	36.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-methyl-4-[1-methyl-3-(4-phenylphenyl)benzimidazol-1-ium-2-yl]-1,3-benzoxazole;2-cyclopentyl-5-methyl-4-[1-methyl-3-(4-phenylphenyl)benzimidazol-1-ium-2-yl]-1,3-benzoxazole;2,5-dimethyl-4-[1-methyl-3-(4-phenylphenyl)benzimidazol-1-ium-2-yl]-1,3-benzoxazole;5-methyl-4-[1-methyl-3-(4-phenylphenyl)benzimidazol-1-ium-2-yl]-2-(2-methylpropyl)-1,3-benzoxazole;5-methyl-4-[1-methyl-3-(4-phenylphenyl)benzimidazol-1-ium-2-yl]-2-propan-2-yl-1,3-benzoxazole?

The IUPAC name of 2-tert-butyl-5-methyl-4-[1-methyl-3-(4-phenylphenyl)benzimidazol-1-ium-2-yl]-1,3-benzoxazole;2-cyclopentyl-5-methyl-4-[1-methyl-3-(4-phenylphenyl)benzimidazol-1-ium-2-yl]-1,3-benzoxazole;2,5-dimethyl-4-[1-methyl-3-(4-phenylphenyl)benzimidazol-1-ium-2-yl]-1,3-benzoxazole;5-methyl-4-[1-methyl-3-(4-phenylphenyl)benzimidazol-1-ium-2-yl]-2-(2-methylpropyl)-1,3-benzoxazole;5-methyl-4-[1-methyl-3-(4-phenylphenyl)benzimidazol-1-ium-2-yl]-2-propan-2-yl-1,3-benzoxazole (CID 158935612) is 2-tert-butyl-5-methyl-4-[1-methyl-3-(4-phenylphenyl)benzimidazol-1-ium-2-yl]-1,3-benzoxazole;2-cyclopentyl-5-methyl-4-[1-methyl-3-(4-phenylphenyl)benzimidazol-1-ium-2-yl]-1,3-benzoxazole;2,5-dimethyl-4-[1-methyl-3-(4-phenylphenyl)benzimidazol-1-ium-2-yl]-1,3-benzoxazole;5-methyl-4-[1-methyl-3-(4-phenylphenyl)benzimidazol-1-ium-2-yl]-2-(2-methylpropyl)-1,3-benzoxazole;5-methyl-4-[1-methyl-3-(4-phenylphenyl)benzimidazol-1-ium-2-yl]-2-propan-2-yl-1,3-benzoxazole.

What is the SMILES notation for 2-tert-butyl-5-methyl-4-[1-methyl-3-(4-phenylphenyl)benzimidazol-1-ium-2-yl]-1,3-benzoxazole;2-cyclopentyl-5-methyl-4-[1-methyl-3-(4-phenylphenyl)benzimidazol-1-ium-2-yl]-1,3-benzoxazole;2,5-dimethyl-4-[1-methyl-3-(4-phenylphenyl)benzimidazol-1-ium-2-yl]-1,3-benzoxazole;5-methyl-4-[1-methyl-3-(4-phenylphenyl)benzimidazol-1-ium-2-yl]-2-(2-methylpropyl)-1,3-benzoxazole;5-methyl-4-[1-methyl-3-(4-phenylphenyl)benzimidazol-1-ium-2-yl]-2-propan-2-yl-1,3-benzoxazole?

The canonical SMILES for 2-tert-butyl-5-methyl-4-[1-methyl-3-(4-phenylphenyl)benzimidazol-1-ium-2-yl]-1,3-benzoxazole;2-cyclopentyl-5-methyl-4-[1-methyl-3-(4-phenylphenyl)benzimidazol-1-ium-2-yl]-1,3-benzoxazole;2,5-dimethyl-4-[1-methyl-3-(4-phenylphenyl)benzimidazol-1-ium-2-yl]-1,3-benzoxazole;5-methyl-4-[1-methyl-3-(4-phenylphenyl)benzimidazol-1-ium-2-yl]-2-(2-methylpropyl)-1,3-benzoxazole;5-methyl-4-[1-methyl-3-(4-phenylphenyl)benzimidazol-1-ium-2-yl]-2-propan-2-yl-1,3-benzoxazole is Cc1ccc2oc(C(C)(C)C)nc2c1-c1n(-c2ccc(-c3ccccc3)cc2)c2ccccc2[n+]1C.Cc1ccc2oc(C(C)C)nc2c1-c1n(-c2ccc(-c3ccccc3)cc2)c2ccccc2[n+]1C.Cc1ccc2oc(C3CCCC3)nc2c1-c1n(-c2ccc(-c3ccccc3)cc2)c2ccccc2[n+]1C.Cc1ccc2oc(CC(C)C)nc2c1-c1n(-c2ccc(-c3ccccc3)cc2)c2ccccc2[n+]1C.Cc1nc2c(-c3n(-c4ccc(-c5ccccc5)cc4)c4ccccc4[n+]3C)c(C)ccc2o1.

What is the InChIKey of 2-tert-butyl-5-methyl-4-[1-methyl-3-(4-phenylphenyl)benzimidazol-1-ium-2-yl]-1,3-benzoxazole;2-cyclopentyl-5-methyl-4-[1-methyl-3-(4-phenylphenyl)benzimidazol-1-ium-2-yl]-1,3-benzoxazole;2,5-dimethyl-4-[1-methyl-3-(4-phenylphenyl)benzimidazol-1-ium-2-yl]-1,3-benzoxazole;5-methyl-4-[1-methyl-3-(4-phenylphenyl)benzimidazol-1-ium-2-yl]-2-(2-methylpropyl)-1,3-benzoxazole;5-methyl-4-[1-methyl-3-(4-phenylphenyl)benzimidazol-1-ium-2-yl]-2-propan-2-yl-1,3-benzoxazole?

The InChIKey is LSSRIVDQLJAEHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30N3O.2C32H30N3O.C31H28N3O.C29H24N3O/c1-22-16-21-29-31(34-32(37-29)25-12-6-7-13-25)30(22)33-35(2)27-14-8-9-15-28(27)36(33)26-19-17-24(18-20-26)23-10-4-3-5-11-23;1-21-15-20-27-29(33-31(36-27)32(2,3)4)28(21)30-34(5)25-13-9-10-14-26(25)35(30)24-18-16-23(17-19-24)22-11-7-6-8-12-22;1-21(2)20-29-33-31-28(36-29)19-14-22(3)30(31)32-34(4)26-12-8-9-13-27(26)35(32)25-17-15-24(16-18-25)23-10-6-5-7-11-23;1-20(2)30-32-29-27(35-30)19-14-21(3)28(29)31-33(4)25-12-8-9-13-26(25)34(31)24-17-15-23(16-18-24)22-10-6-5-7-11-22;1-19-13-18-26-28(30-20(2)33-26)27(19)29-31(3)24-11-7-8-12-25(24)32(29)23-16-14-22(15-17-23)21-9-5-4-6-10-21/h3-5,8-11,14-21,25H,6-7,12-13H2,1-2H3;6-20H,1-5H3;5-19,21H,20H2,1-4H3;5-20H,1-4H3;4-18H,1-3H3/q5*+1.

What are the key properties of 2-tert-butyl-5-methyl-4-[1-methyl-3-(4-phenylphenyl)benzimidazol-1-ium-2-yl]-1,3-benzoxazole;2-cyclopentyl-5-methyl-4-[1-methyl-3-(4-phenylphenyl)benzimidazol-1-ium-2-yl]-1,3-benzoxazole;2,5-dimethyl-4-[1-methyl-3-(4-phenylphenyl)benzimidazol-1-ium-2-yl]-1,3-benzoxazole;5-methyl-4-[1-methyl-3-(4-phenylphenyl)benzimidazol-1-ium-2-yl]-2-(2-methylpropyl)-1,3-benzoxazole;5-methyl-4-[1-methyl-3-(4-phenylphenyl)benzimidazol-1-ium-2-yl]-2-propan-2-yl-1,3-benzoxazole?

2-tert-butyl-5-methyl-4-[1-methyl-3-(4-phenylphenyl)benzimidazol-1-ium-2-yl]-1,3-benzoxazole;2-cyclopentyl-5-methyl-4-[1-methyl-3-(4-phenylphenyl)benzimidazol-1-ium-2-yl]-1,3-benzoxazole;2,5-dimethyl-4-[1-methyl-3-(4-phenylphenyl)benzimidazol-1-ium-2-yl]-1,3-benzoxazole;5-methyl-4-[1-methyl-3-(4-phenylphenyl)benzimidazol-1-ium-2-yl]-2-(2-methylpropyl)-1,3-benzoxazole;5-methyl-4-[1-methyl-3-(4-phenylphenyl)benzimidazol-1-ium-2-yl]-2-propan-2-yl-1,3-benzoxazole has a molecular weight of 2318.96 g/mol, XLogP of 36.78, 19 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butyl-5-methyl-4-[1-methyl-3-(4-phenylphenyl)benzimidazol-1-ium-2-yl]-1,3-benzoxazole;2-cyclopentyl-5-methyl-4-[1-methyl-3-(4-phenylphenyl)benzimidazol-1-ium-2-yl]-1,3-benzoxazole;2,5-dimethyl-4-[1-methyl-3-(4-phenylphenyl)benzimidazol-1-ium-2-yl]-1,3-benzoxazole;5-methyl-4-[1-methyl-3-(4-phenylphenyl)benzimidazol-1-ium-2-yl]-2-(2-methylpropyl)-1,3-benzoxazole;5-methyl-4-[1-methyl-3-(4-phenylphenyl)benzimidazol-1-ium-2-yl]-2-propan-2-yl-1,3-benzoxazole is sourced from PubChem (CID 158935612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).