1-methyl-2-[3-methyl-7,7-bis(trideuteriomethyl)fluoreno[2,3-b][1]benzofuran-4-yl]-4-(trideuteriomethyl)pyridin-1-ium

C29H26NO+ — CID 156661783

About 1-methyl-2-[3-methyl-7,7-bis(trideuteriomethyl)fluoreno[2,3-b][1]benzofuran-4-yl]-4-(trideuteriomethyl)pyridin-1-ium

1-methyl-2-[3-methyl-7,7-bis(trideuteriomethyl)fluoreno[2,3-b][1]benzofuran-4-yl]-4-(trideuteriomethyl)pyridin-1-ium (PubChem CID 156661783) has the molecular formula C29H26NO+ and a molecular weight of 413.59 g/mol. Its IUPAC name is 1-methyl-2-[3-methyl-7,7-bis(trideuteriomethyl)fluoreno[2,3-b][1]benzofuran-4-yl]-4-(trideuteriomethyl)pyridin-1-ium.

Molecular Properties

• Compound Name: 1-methyl-2-[3-methyl-7,7-bis(trideuteriomethyl)fluoreno[2,3-b][1]benzofuran-4-yl]-4-(trideuteriomethyl)pyridin-1-ium
• PubChem CID: 156661783
• Molecular Formula: C29H26NO+
• Molecular Weight: 413.59 g/mol
• Exact Mass: 413.26
• IUPAC Name: 1-methyl-2-[3-methyl-7,7-bis(trideuteriomethyl)fluoreno[2,3-b][1]benzofuran-4-yl]-4-(trideuteriomethyl)pyridin-1-ium
• SMILES: [2H]C([2H])([2H])c1cc[n+](C)c(-c2c(C)ccc3c2oc2cc4c(cc23)-c2ccccc2C4(C([2H])([2H])[2H])C([2H])([2H])[2H])c1
• InChI: InChI=1S/C29H26NO/c1-17-12-13-30(5)25(14-17)27-18(2)10-11-20-22-15-21-19-8-6-7-9-23(19)29(3,4)24(21)16-26(22)31-28(20)27/h6-16H,1-5H3/q+1/i1D3,3D3,4D3
• InChIKey: JVASRTGDDYATFF-MXOMHCEVSA-N
• XLogP: 7.00
• TPSA: 17.02 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	413.59
LogP ≤ 5	7.00
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 1-methyl-2-[3-methyl-7,7-bis(trideuteriomethyl)fluoreno[2,3-b][1]benzofuran-4-yl]-4-(trideuteriomethyl)pyridin-1-ium?

The IUPAC name of 1-methyl-2-[3-methyl-7,7-bis(trideuteriomethyl)fluoreno[2,3-b][1]benzofuran-4-yl]-4-(trideuteriomethyl)pyridin-1-ium (CID 156661783) is 1-methyl-2-[3-methyl-7,7-bis(trideuteriomethyl)fluoreno[2,3-b][1]benzofuran-4-yl]-4-(trideuteriomethyl)pyridin-1-ium.

What is the SMILES notation for 1-methyl-2-[3-methyl-7,7-bis(trideuteriomethyl)fluoreno[2,3-b][1]benzofuran-4-yl]-4-(trideuteriomethyl)pyridin-1-ium?

The canonical SMILES for 1-methyl-2-[3-methyl-7,7-bis(trideuteriomethyl)fluoreno[2,3-b][1]benzofuran-4-yl]-4-(trideuteriomethyl)pyridin-1-ium is [2H]C([2H])([2H])c1cc[n+](C)c(-c2c(C)ccc3c2oc2cc4c(cc23)-c2ccccc2C4(C([2H])([2H])[2H])C([2H])([2H])[2H])c1.

What is the InChIKey of 1-methyl-2-[3-methyl-7,7-bis(trideuteriomethyl)fluoreno[2,3-b][1]benzofuran-4-yl]-4-(trideuteriomethyl)pyridin-1-ium?

The InChIKey is JVASRTGDDYATFF-MXOMHCEVSA-N. The full InChI is InChI=1S/C29H26NO/c1-17-12-13-30(5)25(14-17)27-18(2)10-11-20-22-15-21-19-8-6-7-9-23(19)29(3,4)24(21)16-26(22)31-28(20)27/h6-16H,1-5H3/q+1/i1D3,3D3,4D3.

What are the key properties of 1-methyl-2-[3-methyl-7,7-bis(trideuteriomethyl)fluoreno[2,3-b][1]benzofuran-4-yl]-4-(trideuteriomethyl)pyridin-1-ium?

1-methyl-2-[3-methyl-7,7-bis(trideuteriomethyl)fluoreno[2,3-b][1]benzofuran-4-yl]-4-(trideuteriomethyl)pyridin-1-ium has a molecular weight of 413.59 g/mol, XLogP of 7.00, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-2-[3-methyl-7,7-bis(trideuteriomethyl)fluoreno[2,3-b][1]benzofuran-4-yl]-4-(trideuteriomethyl)pyridin-1-ium is sourced from PubChem (CID 156661783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).