2,4-ditert-butyl-6-[4-[2-(3,7-dimethyldibenzofuran-4-yl)-1,5-dimethylpyridin-1-ium-4-yl]-3,5-dimethylphenyl]-1,3,5-triazine

C40H45N4O+ — CID 166496328

About 2,4-ditert-butyl-6-[4-[2-(3,7-dimethyldibenzofuran-4-yl)-1,5-dimethylpyridin-1-ium-4-yl]-3,5-dimethylphenyl]-1,3,5-triazine

2,4-ditert-butyl-6-[4-[2-(3,7-dimethyldibenzofuran-4-yl)-1,5-dimethylpyridin-1-ium-4-yl]-3,5-dimethylphenyl]-1,3,5-triazine (PubChem CID 166496328) has the molecular formula C40H45N4O+ and a molecular weight of 597.83 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-[4-[2-(3,7-dimethyldibenzofuran-4-yl)-1,5-dimethylpyridin-1-ium-4-yl]-3,5-dimethylphenyl]-1,3,5-triazine.

Molecular Properties

• Compound Name: 2,4-ditert-butyl-6-[4-[2-(3,7-dimethyldibenzofuran-4-yl)-1,5-dimethylpyridin-1-ium-4-yl]-3,5-dimethylphenyl]-1,3,5-triazine
• PubChem CID: 166496328
• Molecular Formula: C40H45N4O+
• Molecular Weight: 597.83 g/mol
• Exact Mass: 597.36
• IUPAC Name: 2,4-ditert-butyl-6-[4-[2-(3,7-dimethyldibenzofuran-4-yl)-1,5-dimethylpyridin-1-ium-4-yl]-3,5-dimethylphenyl]-1,3,5-triazine
• SMILES: Cc1ccc2c(c1)oc1c(-c3cc(-c4c(C)cc(-c5nc(C(C)(C)C)nc(C(C)(C)C)n5)cc4C)c(C)c[n+]3C)c(C)ccc12
• InChI: InChI=1S/C40H45N4O/c1-22-13-15-28-29-16-14-23(2)34(35(29)45-32(28)17-22)31-20-30(26(5)21-44(31)12)33-24(3)18-27(19-25(33)4)36-41-37(39(6,7)8)43-38(42-36)40(9,10)11/h13-21H,1-12H3/q+1
• InChIKey: CPIABWUFJXDXRU-UHFFFAOYSA-N
• XLogP: 9.73
• TPSA: 55.69 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.83
LogP ≤ 5	9.73
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 2,4-ditert-butyl-6-[4-[2-(3,7-dimethyldibenzofuran-4-yl)-1,5-dimethylpyridin-1-ium-4-yl]-3,5-dimethylphenyl]-1,3,5-triazine?

The IUPAC name of 2,4-ditert-butyl-6-[4-[2-(3,7-dimethyldibenzofuran-4-yl)-1,5-dimethylpyridin-1-ium-4-yl]-3,5-dimethylphenyl]-1,3,5-triazine (CID 166496328) is 2,4-ditert-butyl-6-[4-[2-(3,7-dimethyldibenzofuran-4-yl)-1,5-dimethylpyridin-1-ium-4-yl]-3,5-dimethylphenyl]-1,3,5-triazine.

What is the SMILES notation for 2,4-ditert-butyl-6-[4-[2-(3,7-dimethyldibenzofuran-4-yl)-1,5-dimethylpyridin-1-ium-4-yl]-3,5-dimethylphenyl]-1,3,5-triazine?

The canonical SMILES for 2,4-ditert-butyl-6-[4-[2-(3,7-dimethyldibenzofuran-4-yl)-1,5-dimethylpyridin-1-ium-4-yl]-3,5-dimethylphenyl]-1,3,5-triazine is Cc1ccc2c(c1)oc1c(-c3cc(-c4c(C)cc(-c5nc(C(C)(C)C)nc(C(C)(C)C)n5)cc4C)c(C)c[n+]3C)c(C)ccc12.

What is the InChIKey of 2,4-ditert-butyl-6-[4-[2-(3,7-dimethyldibenzofuran-4-yl)-1,5-dimethylpyridin-1-ium-4-yl]-3,5-dimethylphenyl]-1,3,5-triazine?

The InChIKey is CPIABWUFJXDXRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H45N4O/c1-22-13-15-28-29-16-14-23(2)34(35(29)45-32(28)17-22)31-20-30(26(5)21-44(31)12)33-24(3)18-27(19-25(33)4)36-41-37(39(6,7)8)43-38(42-36)40(9,10)11/h13-21H,1-12H3/q+1.

What are the key properties of 2,4-ditert-butyl-6-[4-[2-(3,7-dimethyldibenzofuran-4-yl)-1,5-dimethylpyridin-1-ium-4-yl]-3,5-dimethylphenyl]-1,3,5-triazine?

2,4-ditert-butyl-6-[4-[2-(3,7-dimethyldibenzofuran-4-yl)-1,5-dimethylpyridin-1-ium-4-yl]-3,5-dimethylphenyl]-1,3,5-triazine has a molecular weight of 597.83 g/mol, XLogP of 9.73, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-ditert-butyl-6-[4-[2-(3,7-dimethyldibenzofuran-4-yl)-1,5-dimethylpyridin-1-ium-4-yl]-3,5-dimethylphenyl]-1,3,5-triazine is sourced from PubChem (CID 166496328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).