8-methyl-9-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-2-(trifluoromethyl)-[1]benzofuro[3,2-g]quinazoline

C42H36F3N4O+ — CID 176823185

About 8-methyl-9-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-2-(trifluoromethyl)-[1]benzofuro[3,2-g]quinazoline

8-methyl-9-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-2-(trifluoromethyl)-[1]benzofuro[3,2-g]quinazoline (PubChem CID 176823185) has the molecular formula C42H36F3N4O+ and a molecular weight of 669.77 g/mol. Its IUPAC name is 8-methyl-9-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-2-(trifluoromethyl)-[1]benzofuro[3,2-g]quinazoline.

Molecular Properties

• Compound Name: 8-methyl-9-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-2-(trifluoromethyl)-[1]benzofuro[3,2-g]quinazoline
• PubChem CID: 176823185
• Molecular Formula: C42H36F3N4O+
• Molecular Weight: 669.77 g/mol
• Exact Mass: 669.28
• IUPAC Name: 8-methyl-9-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-2-(trifluoromethyl)-[1]benzofuro[3,2-g]quinazoline
• SMILES: Cc1ccc2c(oc3cc4nc(C(F)(F)F)ncc4cc32)c1-c1n(-c2c(C(C)C)cc(-c3ccccc3)cc2C(C)C)c2ccccc2[n+]1C
• InChI: InChI=1S/C42H36F3N4O/c1-23(2)30-18-27(26-12-8-7-9-13-26)19-31(24(3)4)38(30)49-35-15-11-10-14-34(35)48(6)40(49)37-25(5)16-17-29-32-20-28-22-46-41(42(43,44)45)47-33(28)21-36(32)50-39(29)37/h7-24H,1-6H3/q+1
• InChIKey: IWLGAJAZURDRKC-UHFFFAOYSA-N
• XLogP: 11.21
• TPSA: 47.73 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.77
LogP ≤ 5	11.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-methyl-9-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-2-(trifluoromethyl)-[1]benzofuro[3,2-g]quinazoline?

The IUPAC name of 8-methyl-9-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-2-(trifluoromethyl)-[1]benzofuro[3,2-g]quinazoline (CID 176823185) is 8-methyl-9-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-2-(trifluoromethyl)-[1]benzofuro[3,2-g]quinazoline.

What is the SMILES notation for 8-methyl-9-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-2-(trifluoromethyl)-[1]benzofuro[3,2-g]quinazoline?

The canonical SMILES for 8-methyl-9-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-2-(trifluoromethyl)-[1]benzofuro[3,2-g]quinazoline is Cc1ccc2c(oc3cc4nc(C(F)(F)F)ncc4cc32)c1-c1n(-c2c(C(C)C)cc(-c3ccccc3)cc2C(C)C)c2ccccc2[n+]1C.

What is the InChIKey of 8-methyl-9-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-2-(trifluoromethyl)-[1]benzofuro[3,2-g]quinazoline?

The InChIKey is IWLGAJAZURDRKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H36F3N4O/c1-23(2)30-18-27(26-12-8-7-9-13-26)19-31(24(3)4)38(30)49-35-15-11-10-14-34(35)48(6)40(49)37-25(5)16-17-29-32-20-28-22-46-41(42(43,44)45)47-33(28)21-36(32)50-39(29)37/h7-24H,1-6H3/q+1.

What are the key properties of 8-methyl-9-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-2-(trifluoromethyl)-[1]benzofuro[3,2-g]quinazoline?

8-methyl-9-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-2-(trifluoromethyl)-[1]benzofuro[3,2-g]quinazoline has a molecular weight of 669.77 g/mol, XLogP of 11.21, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8-methyl-9-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-2-(trifluoromethyl)-[1]benzofuro[3,2-g]quinazoline is sourced from PubChem (CID 176823185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).