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

C35H35FN3O+ — CID 177293837

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

5-[5-(fluoromethyl)-3-methyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-4-methyl-1,3-benzoxazole (PubChem CID 177293837) has the molecular formula C35H35FN3O+ and a molecular weight of 532.68 g/mol. Its IUPAC name is 5-[5-(fluoromethyl)-3-methyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-4-methyl-1,3-benzoxazole.

Molecular Properties

• Compound Name: 5-[5-(fluoromethyl)-3-methyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-4-methyl-1,3-benzoxazole
• PubChem CID: 177293837
• Molecular Formula: C35H35FN3O+
• Molecular Weight: 532.68 g/mol
• Exact Mass: 532.28
• IUPAC Name: 5-[5-(fluoromethyl)-3-methyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-4-methyl-1,3-benzoxazole
• SMILES: Cc1c(-c2n(C)c3cc(CF)ccc3[n+]2-c2c(C(C)C)cc(-c3ccccc3)cc2C(C)C)ccc2ocnc12
• InChI: InChI=1S/C35H35FN3O/c1-21(2)28-17-26(25-10-8-7-9-11-25)18-29(22(3)4)34(28)39-30-14-12-24(19-36)16-31(30)38(6)35(39)27-13-15-32-33(23(27)5)37-20-40-32/h7-18,20-22H,19H2,1-6H3/q+1
• InChIKey: SORYIOWOHKHXGR-UHFFFAOYSA-N
• XLogP: 8.95
• TPSA: 34.84 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.68
LogP ≤ 5	8.95
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-[5-(fluoromethyl)-3-methyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-4-methyl-1,3-benzoxazole?

The IUPAC name of 5-[5-(fluoromethyl)-3-methyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-4-methyl-1,3-benzoxazole (CID 177293837) is 5-[5-(fluoromethyl)-3-methyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-4-methyl-1,3-benzoxazole.

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

The canonical SMILES for 5-[5-(fluoromethyl)-3-methyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-4-methyl-1,3-benzoxazole is Cc1c(-c2n(C)c3cc(CF)ccc3[n+]2-c2c(C(C)C)cc(-c3ccccc3)cc2C(C)C)ccc2ocnc12.

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

The InChIKey is SORYIOWOHKHXGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35FN3O/c1-21(2)28-17-26(25-10-8-7-9-11-25)18-29(22(3)4)34(28)39-30-14-12-24(19-36)16-31(30)38(6)35(39)27-13-15-32-33(23(27)5)37-20-40-32/h7-18,20-22H,19H2,1-6H3/q+1.

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

5-[5-(fluoromethyl)-3-methyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-4-methyl-1,3-benzoxazole has a molecular weight of 532.68 g/mol, XLogP of 8.95, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-(fluoromethyl)-3-methyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-4-methyl-1,3-benzoxazole is sourced from PubChem (CID 177293837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).