4-(2-deuteriopropan-2-yl)-2-[3,11-dimethyl-11-(trideuteriomethyl)fluoreno[3,2-b][1]benzofuran-4-yl]-1-methylpyridin-1-ium

C31H30NO+ — CID 159837594

About 4-(2-deuteriopropan-2-yl)-2-[3,11-dimethyl-11-(trideuteriomethyl)fluoreno[3,2-b][1]benzofuran-4-yl]-1-methylpyridin-1-ium

4-(2-deuteriopropan-2-yl)-2-[3,11-dimethyl-11-(trideuteriomethyl)fluoreno[3,2-b][1]benzofuran-4-yl]-1-methylpyridin-1-ium (PubChem CID 159837594) has the molecular formula C31H30NO+ and a molecular weight of 436.61 g/mol. Its IUPAC name is 4-(2-deuteriopropan-2-yl)-2-[3,11-dimethyl-11-(trideuteriomethyl)fluoreno[3,2-b][1]benzofuran-4-yl]-1-methylpyridin-1-ium.

Molecular Properties

• Compound Name: 4-(2-deuteriopropan-2-yl)-2-[3,11-dimethyl-11-(trideuteriomethyl)fluoreno[3,2-b][1]benzofuran-4-yl]-1-methylpyridin-1-ium
• PubChem CID: 159837594
• Molecular Formula: C31H30NO+
• Molecular Weight: 436.61 g/mol
• Exact Mass: 436.26
• IUPAC Name: 4-(2-deuteriopropan-2-yl)-2-[3,11-dimethyl-11-(trideuteriomethyl)fluoreno[3,2-b][1]benzofuran-4-yl]-1-methylpyridin-1-ium
• SMILES: [2H]C(C)(C)c1cc[n+](C)c(-c2c(C)ccc3c2oc2cc4c(cc23)C(C)(C([2H])([2H])[2H])c2ccccc2-4)c1
• InChI: InChI=1S/C31H30NO/c1-18(2)20-13-14-32(6)27(15-20)29-19(3)11-12-22-24-16-26-23(17-28(24)33-30(22)29)21-9-7-8-10-25(21)31(26,4)5/h7-18H,1-6H3/q+1/i4D3,18D
• InChIKey: OZFUWNDOHCGJQV-CYXMEBCASA-N
• XLogP: 7.82
• TPSA: 17.02 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.61
LogP ≤ 5	7.82
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 4-(2-deuteriopropan-2-yl)-2-[3,11-dimethyl-11-(trideuteriomethyl)fluoreno[3,2-b][1]benzofuran-4-yl]-1-methylpyridin-1-ium?

The IUPAC name of 4-(2-deuteriopropan-2-yl)-2-[3,11-dimethyl-11-(trideuteriomethyl)fluoreno[3,2-b][1]benzofuran-4-yl]-1-methylpyridin-1-ium (CID 159837594) is 4-(2-deuteriopropan-2-yl)-2-[3,11-dimethyl-11-(trideuteriomethyl)fluoreno[3,2-b][1]benzofuran-4-yl]-1-methylpyridin-1-ium.

What is the SMILES notation for 4-(2-deuteriopropan-2-yl)-2-[3,11-dimethyl-11-(trideuteriomethyl)fluoreno[3,2-b][1]benzofuran-4-yl]-1-methylpyridin-1-ium?

The canonical SMILES for 4-(2-deuteriopropan-2-yl)-2-[3,11-dimethyl-11-(trideuteriomethyl)fluoreno[3,2-b][1]benzofuran-4-yl]-1-methylpyridin-1-ium is [2H]C(C)(C)c1cc[n+](C)c(-c2c(C)ccc3c2oc2cc4c(cc23)C(C)(C([2H])([2H])[2H])c2ccccc2-4)c1.

What is the InChIKey of 4-(2-deuteriopropan-2-yl)-2-[3,11-dimethyl-11-(trideuteriomethyl)fluoreno[3,2-b][1]benzofuran-4-yl]-1-methylpyridin-1-ium?

The InChIKey is OZFUWNDOHCGJQV-CYXMEBCASA-N. The full InChI is InChI=1S/C31H30NO/c1-18(2)20-13-14-32(6)27(15-20)29-19(3)11-12-22-24-16-26-23(17-28(24)33-30(22)29)21-9-7-8-10-25(21)31(26,4)5/h7-18H,1-6H3/q+1/i4D3,18D.

What are the key properties of 4-(2-deuteriopropan-2-yl)-2-[3,11-dimethyl-11-(trideuteriomethyl)fluoreno[3,2-b][1]benzofuran-4-yl]-1-methylpyridin-1-ium?

4-(2-deuteriopropan-2-yl)-2-[3,11-dimethyl-11-(trideuteriomethyl)fluoreno[3,2-b][1]benzofuran-4-yl]-1-methylpyridin-1-ium has a molecular weight of 436.61 g/mol, XLogP of 7.82, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-deuteriopropan-2-yl)-2-[3,11-dimethyl-11-(trideuteriomethyl)fluoreno[3,2-b][1]benzofuran-4-yl]-1-methylpyridin-1-ium is sourced from PubChem (CID 159837594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).