5-methyl-6-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]-5-(trifluoromethyl)benzimidazol-1-ium-2-yl]-2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazole

C42H36F6N3O+ — CID 169301012

About 5-methyl-6-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]-5-(trifluoromethyl)benzimidazol-1-ium-2-yl]-2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazole

5-methyl-6-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]-5-(trifluoromethyl)benzimidazol-1-ium-2-yl]-2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazole (PubChem CID 169301012) has the molecular formula C42H36F6N3O+ and a molecular weight of 712.76 g/mol. Its IUPAC name is 5-methyl-6-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]-5-(trifluoromethyl)benzimidazol-1-ium-2-yl]-2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazole.

Molecular Properties

• Compound Name: 5-methyl-6-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]-5-(trifluoromethyl)benzimidazol-1-ium-2-yl]-2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazole
• PubChem CID: 169301012
• Molecular Formula: C42H36F6N3O+
• Molecular Weight: 712.76 g/mol
• Exact Mass: 712.28
• IUPAC Name: 5-methyl-6-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]-5-(trifluoromethyl)benzimidazol-1-ium-2-yl]-2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazole
• SMILES: Cc1cc2nc(-c3ccc(C(F)(F)F)cc3)oc2cc1-c1n(-c2c(C(C)C)cc(-c3ccccc3)cc2C(C)C)c2cc(C(F)(F)F)ccc2[n+]1C
• InChI: InChI=1S/C42H36F6N3O/c1-23(2)31-19-28(26-10-8-7-9-11-26)20-32(24(3)4)38(31)51-36-21-30(42(46,47)48)16-17-35(36)50(6)40(51)33-22-37-34(18-25(33)5)49-39(52-37)27-12-14-29(15-13-27)41(43,44)45/h7-24H,1-6H3/q+1
• InChIKey: XCZXVHMQOMOSOY-UHFFFAOYSA-N
• XLogP: 12.19
• TPSA: 34.84 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.76
LogP ≤ 5	12.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-methyl-6-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]-5-(trifluoromethyl)benzimidazol-1-ium-2-yl]-2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazole?

The IUPAC name of 5-methyl-6-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]-5-(trifluoromethyl)benzimidazol-1-ium-2-yl]-2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazole (CID 169301012) is 5-methyl-6-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]-5-(trifluoromethyl)benzimidazol-1-ium-2-yl]-2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazole.

What is the SMILES notation for 5-methyl-6-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]-5-(trifluoromethyl)benzimidazol-1-ium-2-yl]-2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazole?

The canonical SMILES for 5-methyl-6-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]-5-(trifluoromethyl)benzimidazol-1-ium-2-yl]-2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazole is Cc1cc2nc(-c3ccc(C(F)(F)F)cc3)oc2cc1-c1n(-c2c(C(C)C)cc(-c3ccccc3)cc2C(C)C)c2cc(C(F)(F)F)ccc2[n+]1C.

What is the InChIKey of 5-methyl-6-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]-5-(trifluoromethyl)benzimidazol-1-ium-2-yl]-2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazole?

The InChIKey is XCZXVHMQOMOSOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H36F6N3O/c1-23(2)31-19-28(26-10-8-7-9-11-26)20-32(24(3)4)38(31)51-36-21-30(42(46,47)48)16-17-35(36)50(6)40(51)33-22-37-34(18-25(33)5)49-39(52-37)27-12-14-29(15-13-27)41(43,44)45/h7-24H,1-6H3/q+1.

What are the key properties of 5-methyl-6-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]-5-(trifluoromethyl)benzimidazol-1-ium-2-yl]-2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazole?

5-methyl-6-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]-5-(trifluoromethyl)benzimidazol-1-ium-2-yl]-2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazole has a molecular weight of 712.76 g/mol, XLogP of 12.19, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-methyl-6-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]-5-(trifluoromethyl)benzimidazol-1-ium-2-yl]-2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazole is sourced from PubChem (CID 169301012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).