2-[6-(4-tert-butyl-5,5,6,6,7,7,8,8-octamethylnaphthalen-2-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium

C41H50NO+ — CID 166051218

About 2-[6-(4-tert-butyl-5,5,6,6,7,7,8,8-octamethylnaphthalen-2-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium

2-[6-(4-tert-butyl-5,5,6,6,7,7,8,8-octamethylnaphthalen-2-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium (PubChem CID 166051218) has the molecular formula C41H50NO+ and a molecular weight of 572.86 g/mol. Its IUPAC name is 2-[6-(4-tert-butyl-5,5,6,6,7,7,8,8-octamethylnaphthalen-2-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium.

Molecular Properties

• Compound Name: 2-[6-(4-tert-butyl-5,5,6,6,7,7,8,8-octamethylnaphthalen-2-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
• PubChem CID: 166051218
• Molecular Formula: C41H50NO+
• Molecular Weight: 572.86 g/mol
• Exact Mass: 572.39
• IUPAC Name: 2-[6-(4-tert-butyl-5,5,6,6,7,7,8,8-octamethylnaphthalen-2-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
• SMILES: Cc1ccc2c(oc3c(-c4cc(C(C)(C)C)c5c(c4)C(C)(C)C(C)(C)C(C)(C)C5(C)C)cccc32)c1-c1cccc[n+]1C
• InChI: InChI=1S/C41H50NO/c1-25-20-21-29-28-18-16-17-27(35(28)43-36(29)33(25)32-19-14-15-22-42(32)13)26-23-30(37(2,3)4)34-31(24-26)38(5,6)40(9,10)41(11,12)39(34,7)8/h14-24H,1-13H3/q+1
• InChIKey: AERKGKLZUHVTAH-UHFFFAOYSA-N
• XLogP: 10.97
• TPSA: 17.02 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.86
LogP ≤ 5	10.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[6-(4-tert-butyl-5,5,6,6,7,7,8,8-octamethylnaphthalen-2-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium?

The IUPAC name of 2-[6-(4-tert-butyl-5,5,6,6,7,7,8,8-octamethylnaphthalen-2-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium (CID 166051218) is 2-[6-(4-tert-butyl-5,5,6,6,7,7,8,8-octamethylnaphthalen-2-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium.

What is the SMILES notation for 2-[6-(4-tert-butyl-5,5,6,6,7,7,8,8-octamethylnaphthalen-2-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium?

The canonical SMILES for 2-[6-(4-tert-butyl-5,5,6,6,7,7,8,8-octamethylnaphthalen-2-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium is Cc1ccc2c(oc3c(-c4cc(C(C)(C)C)c5c(c4)C(C)(C)C(C)(C)C(C)(C)C5(C)C)cccc32)c1-c1cccc[n+]1C.

What is the InChIKey of 2-[6-(4-tert-butyl-5,5,6,6,7,7,8,8-octamethylnaphthalen-2-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium?

The InChIKey is AERKGKLZUHVTAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H50NO/c1-25-20-21-29-28-18-16-17-27(35(28)43-36(29)33(25)32-19-14-15-22-42(32)13)26-23-30(37(2,3)4)34-31(24-26)38(5,6)40(9,10)41(11,12)39(34,7)8/h14-24H,1-13H3/q+1.

What are the key properties of 2-[6-(4-tert-butyl-5,5,6,6,7,7,8,8-octamethylnaphthalen-2-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium?

2-[6-(4-tert-butyl-5,5,6,6,7,7,8,8-octamethylnaphthalen-2-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium has a molecular weight of 572.86 g/mol, XLogP of 10.97, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-(4-tert-butyl-5,5,6,6,7,7,8,8-octamethylnaphthalen-2-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium is sourced from PubChem (CID 166051218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).