5'-methyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]spiro[imidazo[2,1-a]isoindol-4-ium-5,11'-isoindolo[2,1-a]benzimidazol-5-ium]

C42H38N4+2 — CID 140782067

About 5'-methyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]spiro[imidazo[2,1-a]isoindol-4-ium-5,11'-isoindolo[2,1-a]benzimidazol-5-ium]

5'-methyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]spiro[imidazo[2,1-a]isoindol-4-ium-5,11'-isoindolo[2,1-a]benzimidazol-5-ium] (PubChem CID 140782067) has the molecular formula C42H38N4+2 and a molecular weight of 598.79 g/mol. Its IUPAC name is 5'-methyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]spiro[imidazo[2,1-a]isoindol-4-ium-5,11'-isoindolo[2,1-a]benzimidazol-5-ium].

Molecular Properties

• Compound Name: 5'-methyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]spiro[imidazo[2,1-a]isoindol-4-ium-5,11'-isoindolo[2,1-a]benzimidazol-5-ium]
• PubChem CID: 140782067
• Molecular Formula: C42H38N4+2
• Molecular Weight: 598.79 g/mol
• Exact Mass: 598.31
• IUPAC Name: 5'-methyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]spiro[imidazo[2,1-a]isoindol-4-ium-5,11'-isoindolo[2,1-a]benzimidazol-5-ium]
• SMILES: CC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1cc[n+]2c1-c1ccccc1C21c2ccccc2-c2n1c1ccccc1[n+]2C
• InChI: InChI=1S/C42H38N4/c1-27(2)33-25-30(29-15-7-6-8-16-29)26-34(28(3)4)39(33)44-23-24-45-41(44)32-18-10-12-20-36(32)42(45)35-19-11-9-17-31(35)40-43(5)37-21-13-14-22-38(37)46(40)42/h6-28H,1-5H3/q+2
• InChIKey: LODKNMOJOYAEMW-UHFFFAOYSA-N
• XLogP: 8.72
• TPSA: 17.62 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.79
LogP ≤ 5	8.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5'-methyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]spiro[imidazo[2,1-a]isoindol-4-ium-5,11'-isoindolo[2,1-a]benzimidazol-5-ium]?

The IUPAC name of 5'-methyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]spiro[imidazo[2,1-a]isoindol-4-ium-5,11'-isoindolo[2,1-a]benzimidazol-5-ium] (CID 140782067) is 5'-methyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]spiro[imidazo[2,1-a]isoindol-4-ium-5,11'-isoindolo[2,1-a]benzimidazol-5-ium].

What is the SMILES notation for 5'-methyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]spiro[imidazo[2,1-a]isoindol-4-ium-5,11'-isoindolo[2,1-a]benzimidazol-5-ium]?

The canonical SMILES for 5'-methyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]spiro[imidazo[2,1-a]isoindol-4-ium-5,11'-isoindolo[2,1-a]benzimidazol-5-ium] is CC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1cc[n+]2c1-c1ccccc1C21c2ccccc2-c2n1c1ccccc1[n+]2C.

What is the InChIKey of 5'-methyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]spiro[imidazo[2,1-a]isoindol-4-ium-5,11'-isoindolo[2,1-a]benzimidazol-5-ium]?

The InChIKey is LODKNMOJOYAEMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H38N4/c1-27(2)33-25-30(29-15-7-6-8-16-29)26-34(28(3)4)39(33)44-23-24-45-41(44)32-18-10-12-20-36(32)42(45)35-19-11-9-17-31(35)40-43(5)37-21-13-14-22-38(37)46(40)42/h6-28H,1-5H3/q+2.

What are the key properties of 5'-methyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]spiro[imidazo[2,1-a]isoindol-4-ium-5,11'-isoindolo[2,1-a]benzimidazol-5-ium]?

5'-methyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]spiro[imidazo[2,1-a]isoindol-4-ium-5,11'-isoindolo[2,1-a]benzimidazol-5-ium] has a molecular weight of 598.79 g/mol, XLogP of 8.72, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5'-methyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]spiro[imidazo[2,1-a]isoindol-4-ium-5,11'-isoindolo[2,1-a]benzimidazol-5-ium] is sourced from PubChem (CID 140782067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).