2-tert-butyl-5-methyl-4-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-1,3-benzothiazole;2,5-dimethyl-4-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-1,3-benzothiazole;2-(2,6-dimethyl-4-phenylphenyl)-5-methyl-4-[1-methyl-3-(4-phenylphenyl)benzimidazol-1-ium-2-yl]-1,3-benzothiazole;5-methyl-4-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-2-(2-methylpropyl)-1,3-benzothiazole;5-methyl-4-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-2-propan-2-yl-1,3-benzothiazole

C190H194N15S5+5 — CID 157066241

About 2-tert-butyl-5-methyl-4-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-1,3-benzothiazole;2,5-dimethyl-4-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-1,3-benzothiazole;2-(2,6-dimethyl-4-phenylphenyl)-5-methyl-4-[1-methyl-3-(4-phenylphenyl)benzimidazol-1-ium-2-yl]-1,3-benzothiazole;5-methyl-4-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-2-(2-methylpropyl)-1,3-benzothiazole;5-methyl-4-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-2-propan-2-yl-1,3-benzothiazole

2-tert-butyl-5-methyl-4-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-1,3-benzothiazole;2,5-dimethyl-4-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-1,3-benzothiazole;2-(2,6-dimethyl-4-phenylphenyl)-5-methyl-4-[1-methyl-3-(4-phenylphenyl)benzimidazol-1-ium-2-yl]-1,3-benzothiazole;5-methyl-4-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-2-(2-methylpropyl)-1,3-benzothiazole;5-methyl-4-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-2-propan-2-yl-1,3-benzothiazole (PubChem CID 157066241) has the molecular formula C190H194N15S5+5 and a molecular weight of 2848.08 g/mol. Its IUPAC name is 2-tert-butyl-5-methyl-4-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-1,3-benzothiazole;2,5-dimethyl-4-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-1,3-benzothiazole;2-(2,6-dimethyl-4-phenylphenyl)-5-methyl-4-[1-methyl-3-(4-phenylphenyl)benzimidazol-1-ium-2-yl]-1,3-benzothiazole;5-methyl-4-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-2-(2-methylpropyl)-1,3-benzothiazole;5-methyl-4-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-2-propan-2-yl-1,3-benzothiazole.

Molecular Properties

• Compound Name: 2-tert-butyl-5-methyl-4-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-1,3-benzothiazole;2,5-dimethyl-4-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-1,3-benzothiazole;2-(2,6-dimethyl-4-phenylphenyl)-5-methyl-4-[1-methyl-3-(4-phenylphenyl)benzimidazol-1-ium-2-yl]-1,3-benzothiazole;5-methyl-4-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-2-(2-methylpropyl)-1,3-benzothiazole;5-methyl-4-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-2-propan-2-yl-1,3-benzothiazole
• PubChem CID: 157066241
• Molecular Formula: C190H194N15S5+5
• Molecular Weight: 2848.08 g/mol
• Exact Mass: 2845.42
• IUPAC Name: 2-tert-butyl-5-methyl-4-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-1,3-benzothiazole;2,5-dimethyl-4-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-1,3-benzothiazole;2-(2,6-dimethyl-4-phenylphenyl)-5-methyl-4-[1-methyl-3-(4-phenylphenyl)benzimidazol-1-ium-2-yl]-1,3-benzothiazole;5-methyl-4-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-2-(2-methylpropyl)-1,3-benzothiazole;5-methyl-4-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-2-propan-2-yl-1,3-benzothiazole
• SMILES: Cc1cc(-c2ccccc2)cc(C)c1-c1nc2c(-c3n(-c4ccc(-c5ccccc5)cc4)c4ccccc4[n+]3C)c(C)ccc2s1.Cc1ccc2sc(C(C)(C)C)nc2c1-c1n(-c2c(C(C)C)cc(-c3ccccc3)cc2C(C)C)c2ccccc2[n+]1C.Cc1ccc2sc(C(C)C)nc2c1-c1n(-c2c(C(C)C)cc(-c3ccccc3)cc2C(C)C)c2ccccc2[n+]1C.Cc1ccc2sc(CC(C)C)nc2c1-c1n(-c2c(C(C)C)cc(-c3ccccc3)cc2C(C)C)c2ccccc2[n+]1C.Cc1nc2c(-c3n(-c4c(C(C)C)cc(-c5ccccc5)cc4C(C)C)c4ccccc4[n+]3C)c(C)ccc2s1
• InChI: InChI=1S/C42H34N3S.2C38H42N3S.C37H40N3S.C35H36N3S/c1-27-19-24-37-40(43-41(46-37)38-28(2)25-33(26-29(38)3)31-15-9-6-10-16-31)39(27)42-44(4)35-17-11-12-18-36(35)45(42)34-22-20-32(21-23-34)30-13-7-5-8-14-30;1-23(2)28-21-27(26-15-11-10-12-16-26)22-29(24(3)4)35(28)41-31-18-14-13-17-30(31)40(9)36(41)33-25(5)19-20-32-34(33)39-37(42-32)38(6,7)8;1-23(2)20-34-39-36-33(42-34)19-18-26(7)35(36)38-40(8)31-16-12-13-17-32(31)41(38)37-29(24(3)4)21-28(22-30(37)25(5)6)27-14-10-9-11-15-27;1-22(2)28-20-27(26-14-10-9-11-15-26)21-29(23(3)4)35(28)40-31-17-13-12-16-30(31)39(8)37(40)33-25(7)18-19-32-34(33)38-36(41-32)24(5)6;1-21(2)27-19-26(25-13-9-8-10-14-25)20-28(22(3)4)34(27)38-30-16-12-11-15-29(30)37(7)35(38)32-23(5)17-18-31-33(32)36-24(6)39-31/h5-26H,1-4H3;10-24H,1-9H3;9-19,21-25H,20H2,1-8H3;9-24H,1-8H3;8-22H,1-7H3/q5*+1
• InChIKey: QUZJLCCQUQVBFG-UHFFFAOYSA-N
• XLogP: 50.40
• TPSA: 108.50 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 28
• Heavy Atoms: 210
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2848.08
LogP ≤ 5	50.40
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-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-1,3-benzothiazole;2,5-dimethyl-4-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-1,3-benzothiazole;2-(2,6-dimethyl-4-phenylphenyl)-5-methyl-4-[1-methyl-3-(4-phenylphenyl)benzimidazol-1-ium-2-yl]-1,3-benzothiazole;5-methyl-4-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-2-(2-methylpropyl)-1,3-benzothiazole;5-methyl-4-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-2-propan-2-yl-1,3-benzothiazole?

The IUPAC name of 2-tert-butyl-5-methyl-4-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-1,3-benzothiazole;2,5-dimethyl-4-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-1,3-benzothiazole;2-(2,6-dimethyl-4-phenylphenyl)-5-methyl-4-[1-methyl-3-(4-phenylphenyl)benzimidazol-1-ium-2-yl]-1,3-benzothiazole;5-methyl-4-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-2-(2-methylpropyl)-1,3-benzothiazole;5-methyl-4-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-2-propan-2-yl-1,3-benzothiazole (CID 157066241) is 2-tert-butyl-5-methyl-4-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-1,3-benzothiazole;2,5-dimethyl-4-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-1,3-benzothiazole;2-(2,6-dimethyl-4-phenylphenyl)-5-methyl-4-[1-methyl-3-(4-phenylphenyl)benzimidazol-1-ium-2-yl]-1,3-benzothiazole;5-methyl-4-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-2-(2-methylpropyl)-1,3-benzothiazole;5-methyl-4-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-2-propan-2-yl-1,3-benzothiazole.

What is the SMILES notation for 2-tert-butyl-5-methyl-4-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-1,3-benzothiazole;2,5-dimethyl-4-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-1,3-benzothiazole;2-(2,6-dimethyl-4-phenylphenyl)-5-methyl-4-[1-methyl-3-(4-phenylphenyl)benzimidazol-1-ium-2-yl]-1,3-benzothiazole;5-methyl-4-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-2-(2-methylpropyl)-1,3-benzothiazole;5-methyl-4-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-2-propan-2-yl-1,3-benzothiazole?

The canonical SMILES for 2-tert-butyl-5-methyl-4-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-1,3-benzothiazole;2,5-dimethyl-4-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-1,3-benzothiazole;2-(2,6-dimethyl-4-phenylphenyl)-5-methyl-4-[1-methyl-3-(4-phenylphenyl)benzimidazol-1-ium-2-yl]-1,3-benzothiazole;5-methyl-4-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-2-(2-methylpropyl)-1,3-benzothiazole;5-methyl-4-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-2-propan-2-yl-1,3-benzothiazole is Cc1cc(-c2ccccc2)cc(C)c1-c1nc2c(-c3n(-c4ccc(-c5ccccc5)cc4)c4ccccc4[n+]3C)c(C)ccc2s1.Cc1ccc2sc(C(C)(C)C)nc2c1-c1n(-c2c(C(C)C)cc(-c3ccccc3)cc2C(C)C)c2ccccc2[n+]1C.Cc1ccc2sc(C(C)C)nc2c1-c1n(-c2c(C(C)C)cc(-c3ccccc3)cc2C(C)C)c2ccccc2[n+]1C.Cc1ccc2sc(CC(C)C)nc2c1-c1n(-c2c(C(C)C)cc(-c3ccccc3)cc2C(C)C)c2ccccc2[n+]1C.Cc1nc2c(-c3n(-c4c(C(C)C)cc(-c5ccccc5)cc4C(C)C)c4ccccc4[n+]3C)c(C)ccc2s1.

What is the InChIKey of 2-tert-butyl-5-methyl-4-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-1,3-benzothiazole;2,5-dimethyl-4-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-1,3-benzothiazole;2-(2,6-dimethyl-4-phenylphenyl)-5-methyl-4-[1-methyl-3-(4-phenylphenyl)benzimidazol-1-ium-2-yl]-1,3-benzothiazole;5-methyl-4-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-2-(2-methylpropyl)-1,3-benzothiazole;5-methyl-4-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-2-propan-2-yl-1,3-benzothiazole?

The InChIKey is QUZJLCCQUQVBFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H34N3S.2C38H42N3S.C37H40N3S.C35H36N3S/c1-27-19-24-37-40(43-41(46-37)38-28(2)25-33(26-29(38)3)31-15-9-6-10-16-31)39(27)42-44(4)35-17-11-12-18-36(35)45(42)34-22-20-32(21-23-34)30-13-7-5-8-14-30;1-23(2)28-21-27(26-15-11-10-12-16-26)22-29(24(3)4)35(28)41-31-18-14-13-17-30(31)40(9)36(41)33-25(5)19-20-32-34(33)39-37(42-32)38(6,7)8;1-23(2)20-34-39-36-33(42-34)19-18-26(7)35(36)38-40(8)31-16-12-13-17-32(31)41(38)37-29(24(3)4)21-28(22-30(37)25(5)6)27-14-10-9-11-15-27;1-22(2)28-20-27(26-14-10-9-11-15-26)21-29(23(3)4)35(28)40-31-17-13-12-16-30(31)39(8)37(40)33-25(7)18-19-32-34(33)38-36(41-32)24(5)6;1-21(2)27-19-26(25-13-9-8-10-14-25)20-28(22(3)4)34(27)38-30-16-12-11-15-29(30)37(7)35(38)32-23(5)17-18-31-33(32)36-24(6)39-31/h5-26H,1-4H3;10-24H,1-9H3;9-19,21-25H,20H2,1-8H3;9-24H,1-8H3;8-22H,1-7H3/q5*+1.

What are the key properties of 2-tert-butyl-5-methyl-4-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-1,3-benzothiazole;2,5-dimethyl-4-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-1,3-benzothiazole;2-(2,6-dimethyl-4-phenylphenyl)-5-methyl-4-[1-methyl-3-(4-phenylphenyl)benzimidazol-1-ium-2-yl]-1,3-benzothiazole;5-methyl-4-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-2-(2-methylpropyl)-1,3-benzothiazole;5-methyl-4-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-2-propan-2-yl-1,3-benzothiazole?

2-tert-butyl-5-methyl-4-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-1,3-benzothiazole;2,5-dimethyl-4-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-1,3-benzothiazole;2-(2,6-dimethyl-4-phenylphenyl)-5-methyl-4-[1-methyl-3-(4-phenylphenyl)benzimidazol-1-ium-2-yl]-1,3-benzothiazole;5-methyl-4-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-2-(2-methylpropyl)-1,3-benzothiazole;5-methyl-4-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-2-propan-2-yl-1,3-benzothiazole has a molecular weight of 2848.08 g/mol, XLogP of 50.40, 28 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-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-1,3-benzothiazole;2,5-dimethyl-4-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-1,3-benzothiazole;2-(2,6-dimethyl-4-phenylphenyl)-5-methyl-4-[1-methyl-3-(4-phenylphenyl)benzimidazol-1-ium-2-yl]-1,3-benzothiazole;5-methyl-4-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-2-(2-methylpropyl)-1,3-benzothiazole;5-methyl-4-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-2-propan-2-yl-1,3-benzothiazole is sourced from PubChem (CID 157066241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).