8-methyl-9-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-11H-indolo[1,2-a]benzimidazole

C37H37N4+ — CID 160875014

About 8-methyl-9-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-11H-indolo[1,2-a]benzimidazole

8-methyl-9-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-11H-indolo[1,2-a]benzimidazole (PubChem CID 160875014) has the molecular formula C37H37N4+ and a molecular weight of 537.73 g/mol. Its IUPAC name is 8-methyl-9-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-11H-indolo[1,2-a]benzimidazole.

Molecular Properties

• Compound Name: 8-methyl-9-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-11H-indolo[1,2-a]benzimidazole
• PubChem CID: 160875014
• Molecular Formula: C37H37N4+
• Molecular Weight: 537.73 g/mol
• Exact Mass: 537.30
• IUPAC Name: 8-methyl-9-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-11H-indolo[1,2-a]benzimidazole
• SMILES: Cc1ccc2c(nc3n2-c2ccccc2C3)c1-c1n(-c2c(C(C)C)cc(-c3ccccc3)cc2C(C)C)cc[n+]1C
• InChI: InChI=1S/C37H37N4/c1-23(2)29-20-28(26-12-8-7-9-13-26)21-30(24(3)4)36(29)40-19-18-39(6)37(40)34-25(5)16-17-32-35(34)38-33-22-27-14-10-11-15-31(27)41(32)33/h7-21,23-24H,22H2,1-6H3/q+1
• InChIKey: VJBOCJOEOBFPTH-UHFFFAOYSA-N
• XLogP: 8.43
• TPSA: 26.63 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.73
LogP ≤ 5	8.43
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 8-methyl-9-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-11H-indolo[1,2-a]benzimidazole?

The IUPAC name of 8-methyl-9-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-11H-indolo[1,2-a]benzimidazole (CID 160875014) is 8-methyl-9-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-11H-indolo[1,2-a]benzimidazole.

What is the SMILES notation for 8-methyl-9-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-11H-indolo[1,2-a]benzimidazole?

The canonical SMILES for 8-methyl-9-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-11H-indolo[1,2-a]benzimidazole is Cc1ccc2c(nc3n2-c2ccccc2C3)c1-c1n(-c2c(C(C)C)cc(-c3ccccc3)cc2C(C)C)cc[n+]1C.

What is the InChIKey of 8-methyl-9-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-11H-indolo[1,2-a]benzimidazole?

The InChIKey is VJBOCJOEOBFPTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37N4/c1-23(2)29-20-28(26-12-8-7-9-13-26)21-30(24(3)4)36(29)40-19-18-39(6)37(40)34-25(5)16-17-32-35(34)38-33-22-27-14-10-11-15-31(27)41(32)33/h7-21,23-24H,22H2,1-6H3/q+1.

What are the key properties of 8-methyl-9-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-11H-indolo[1,2-a]benzimidazole?

8-methyl-9-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-11H-indolo[1,2-a]benzimidazole has a molecular weight of 537.73 g/mol, XLogP of 8.43, 5 rotatable bonds, 0 hydrogen bond donors, and 3 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]imidazol-1-ium-2-yl]-11H-indolo[1,2-a]benzimidazole is sourced from PubChem (CID 160875014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).